N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
type: datablock
datablock name: OIX
has chem comp category: chem compCategory
has chem comp atom category: chem comp atomCategory
has chem comp bond category: chem comp bondCategory
has pdbx chem comp audit category: pdbx chem comp auditCategory
has pdbx chem comp descriptor category: pdbx chem comp descriptorCategory
has pdbx chem comp identifier category: pdbx chem comp identifierCategory

OIX
type: chem comp
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
chem comp.id: OIX
chem comp.formula: C19 H18 N2 O3
chem comp.formula weight: 322.358
chem comp.name: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
chem comp.pdbx ambiguous flag: N
chem comp.pdbx formal charge: 0
chem comp.pdbx ideal coordinates details: Corina
chem comp.pdbx ideal coordinates missing flag: N
chem comp.pdbx initial date: 2023-08-17
chem comp.pdbx model coordinates db code: 7GFT
chem comp.pdbx model coordinates missing flag: N
chem comp.pdbx modified date: 2023-11-03
chem comp.pdbx processing site: RCSB
chem comp.pdbx release status: REL
chem comp.pdbx type: HETAIN
chem comp.three letter code: OIX
chem comp.type: non-polymer

N1,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: N1
chem comp atom.comp id: OIX
chem comp atom.alt atom id: N1
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.744
chem comp atom.model cartn y: 0.288
chem comp atom.model cartn z: 17.295
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: N1
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.735
chem comp atom.pdbx model cartn y ideal: -2.025
chem comp atom.pdbx model cartn z ideal: 1.489
chem comp atom.pdbx ordinal: 1
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

C4,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C4
chem comp atom.comp id: OIX
chem comp atom.alt atom id: C1
chem comp atom.charge: 0
chem comp atom.model cartn x: 14.065
chem comp atom.model cartn y: -1.629
chem comp atom.model cartn z: 22.203
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C4
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.834
chem comp atom.pdbx model cartn y ideal: 0.787
chem comp atom.pdbx model cartn z ideal: 1.338
chem comp atom.pdbx ordinal: 2
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C5,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C5
chem comp atom.comp id: OIX
chem comp atom.alt atom id: C2
chem comp atom.charge: 0
chem comp atom.model cartn x: 12.733
chem comp atom.model cartn y: -2.001
chem comp atom.model cartn z: 22.121
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C5
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.552
chem comp atom.pdbx model cartn y ideal: 1.161
chem comp atom.pdbx model cartn z ideal: 0.982
chem comp atom.pdbx ordinal: 3
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C6,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C6
chem comp atom.comp id: OIX
chem comp atom.alt atom id: C3
chem comp atom.charge: 0
chem comp atom.model cartn x: 11.744
chem comp atom.model cartn y: -1.064
chem comp atom.model cartn z: 22.379
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C6
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.839
chem comp atom.pdbx model cartn y ideal: 0.405
chem comp atom.pdbx model cartn z ideal: 0.064
chem comp atom.pdbx ordinal: 4
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C7,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C7
chem comp atom.comp id: OIX
chem comp atom.alt atom id: C4
chem comp atom.charge: 0
chem comp atom.model cartn x: 9.908
chem comp atom.model cartn y: -2.630
chem comp atom.model cartn z: 22.439
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C7
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.048
chem comp atom.pdbx model cartn y ideal: 1.948
chem comp atom.pdbx model cartn z ideal: 0.329
chem comp atom.pdbx ordinal: 5
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C8,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C8
chem comp atom.comp id: OIX
chem comp atom.alt atom id: C5
chem comp atom.charge: 0
chem comp atom.model cartn x: 8.424
chem comp atom.model cartn y: -2.590
chem comp atom.model cartn z: 22.206
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C8
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.630
chem comp atom.pdbx model cartn y ideal: 2.200
chem comp atom.pdbx model cartn z ideal: -0.186
chem comp atom.pdbx ordinal: 6
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C10,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C10
chem comp atom.comp id: OIX
chem comp atom.alt atom id: C6
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.639
chem comp atom.model cartn y: -0.608
chem comp atom.model cartn z: 19.537
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C10
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.434
chem comp atom.pdbx model cartn y ideal: 0.018
chem comp atom.pdbx model cartn z ideal: 0.338
chem comp atom.pdbx ordinal: 7
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C13,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C13
chem comp atom.comp id: OIX
chem comp atom.alt atom id: C7
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.242
chem comp atom.model cartn y: 1.286
chem comp atom.model cartn z: 18.916
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C13
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.635
chem comp atom.pdbx model cartn y ideal: -1.090
chem comp atom.pdbx model cartn z ideal: 0.439
chem comp atom.pdbx ordinal: 8
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C15,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C15
chem comp atom.comp id: OIX
chem comp atom.alt atom id: C8
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.758
chem comp atom.model cartn y: 2.316
chem comp atom.model cartn z: 20.518
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C15
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.548
chem comp atom.pdbx model cartn y ideal: -0.134
chem comp atom.pdbx model cartn z ideal: -0.627
chem comp atom.pdbx ordinal: 9
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C17,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C17
chem comp atom.comp id: OIX
chem comp atom.alt atom id: C9
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.128
chem comp atom.model cartn y: 0.488
chem comp atom.model cartn z: 21.216
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C17
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.446
chem comp atom.pdbx model cartn y ideal: 1.013
chem comp atom.pdbx model cartn z ideal: -0.775
chem comp atom.pdbx ordinal: 10
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

O2,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: O2
chem comp atom.comp id: OIX
chem comp atom.alt atom id: O1
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.227
chem comp atom.model cartn y: -2.740
chem comp atom.model cartn z: 20.532
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O2
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.000
chem comp atom.pdbx model cartn y ideal: 2.031
chem comp atom.pdbx model cartn z ideal: -0.760
chem comp atom.pdbx ordinal: 11
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C9,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C9
chem comp atom.comp id: OIX
chem comp atom.alt atom id: C10
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.963
chem comp atom.model cartn y: -1.762
chem comp atom.model cartn z: 20.440
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C9
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.551
chem comp atom.pdbx model cartn y ideal: 1.117
chem comp atom.pdbx model cartn z ideal: -0.095
chem comp atom.pdbx ordinal: 12
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C18,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C18
chem comp atom.comp id: OIX
chem comp atom.alt atom id: C11
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.676
chem comp atom.model cartn y: 0.367
chem comp atom.model cartn z: 19.911
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C18
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.853
chem comp atom.pdbx model cartn y ideal: 0.002
chem comp atom.pdbx model cartn z ideal: -0.016
chem comp atom.pdbx ordinal: 13
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C16,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C16
chem comp atom.comp id: OIX
chem comp atom.alt atom id: C12
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.194
chem comp atom.model cartn y: 1.442
chem comp atom.model cartn z: 21.499
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C16
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -5.776
chem comp atom.pdbx model cartn y ideal: 0.936
chem comp atom.pdbx model cartn z ideal: -1.072
chem comp atom.pdbx ordinal: 14
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C14,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C14
chem comp atom.comp id: OIX
chem comp atom.alt atom id: C13
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.265
chem comp atom.model cartn y: 2.255
chem comp atom.model cartn z: 19.255
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C14
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.000
chem comp atom.pdbx model cartn y ideal: -1.137
chem comp atom.pdbx model cartn z ideal: 0.116
chem comp atom.pdbx ordinal: 15
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C12,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C12
chem comp atom.comp id: OIX
chem comp atom.alt atom id: C14
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.827
chem comp atom.model cartn y: 1.188
chem comp atom.model cartn z: 17.631
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C12
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.013
chem comp atom.pdbx model cartn y ideal: -2.092
chem comp atom.pdbx model cartn z ideal: 1.201
chem comp atom.pdbx ordinal: 16
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C11,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C11
chem comp atom.comp id: OIX
chem comp atom.alt atom id: C15
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.121
chem comp atom.model cartn y: -0.592
chem comp atom.model cartn z: 18.230
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C11
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.947
chem comp atom.pdbx model cartn y ideal: -1.038
chem comp atom.pdbx model cartn z ideal: 1.098
chem comp atom.pdbx ordinal: 17
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

N,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: N
chem comp atom.comp id: OIX
chem comp atom.alt atom id: N2
chem comp atom.charge: 0
chem comp atom.model cartn x: 8.071
chem comp atom.model cartn y: -1.629
chem comp atom.model cartn z: 21.170
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: N
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.247
chem comp atom.pdbx model cartn y ideal: 1.108
chem comp atom.pdbx model cartn z ideal: 0.245
chem comp atom.pdbx ordinal: 18
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

O1,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: O1
chem comp atom.comp id: OIX
chem comp atom.alt atom id: O2
chem comp atom.charge: 0
chem comp atom.model cartn x: 10.401
chem comp atom.model cartn y: -1.297
chem comp atom.model cartn z: 22.236
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O1
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.578
chem comp atom.pdbx model cartn y ideal: 0.772
chem comp atom.pdbx model cartn z ideal: -0.287
chem comp atom.pdbx ordinal: 19
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C1,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C1
chem comp atom.comp id: OIX
chem comp atom.alt atom id: C16
chem comp atom.charge: 0
chem comp atom.model cartn x: 12.098
chem comp atom.model cartn y: 0.255
chem comp atom.model cartn z: 22.733
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C1
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.417
chem comp atom.pdbx model cartn y ideal: -0.729
chem comp atom.pdbx model cartn z ideal: -0.497
chem comp atom.pdbx ordinal: 20
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

O,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: O
chem comp atom.comp id: OIX
chem comp atom.alt atom id: O3
chem comp atom.charge: 0
chem comp atom.model cartn x: 11.046
chem comp atom.model cartn y: 1.100
chem comp atom.model cartn z: 22.964
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.722
chem comp atom.pdbx model cartn y ideal: -1.473
chem comp atom.pdbx model cartn z ideal: -1.399
chem comp atom.pdbx ordinal: 21
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C
chem comp atom.comp id: OIX
chem comp atom.alt atom id: C17
chem comp atom.charge: 0
chem comp atom.model cartn x: 11.342
chem comp atom.model cartn y: 2.450
chem comp atom.model cartn z: 23.323
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.379
chem comp atom.pdbx model cartn y ideal: -2.624
chem comp atom.pdbx model cartn z ideal: -1.934
chem comp atom.pdbx ordinal: 22
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C3,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C3
chem comp atom.comp id: OIX
chem comp atom.alt atom id: C18
chem comp atom.charge: 0
chem comp atom.model cartn x: 14.415
chem comp atom.model cartn y: -0.334
chem comp atom.model cartn z: 22.550
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C3
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.409
chem comp atom.pdbx model cartn y ideal: -0.340
chem comp atom.pdbx model cartn z ideal: 0.780
chem comp atom.pdbx ordinal: 23
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C2,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C2
chem comp atom.comp id: OIX
chem comp atom.alt atom id: C19
chem comp atom.charge: 0
chem comp atom.model cartn x: 13.438
chem comp atom.model cartn y: 0.613
chem comp atom.model cartn z: 22.812
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C2
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.703
chem comp atom.pdbx model cartn y ideal: -1.098
chem comp atom.pdbx model cartn z ideal: -0.136
chem comp atom.pdbx ordinal: 24
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

H1,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H1
chem comp atom.comp id: OIX
chem comp atom.alt atom id: H1
chem comp atom.charge: 0
chem comp atom.model cartn x: 14.837
chem comp atom.model cartn y: -2.355
chem comp atom.model cartn z: 21.995
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H1
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.390
chem comp atom.pdbx model cartn y ideal: 1.378
chem comp atom.pdbx model cartn z ideal: 2.050
chem comp atom.pdbx ordinal: 25
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H2,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H2
chem comp atom.comp id: OIX
chem comp atom.alt atom id: H2
chem comp atom.charge: 0
chem comp atom.model cartn x: 12.467
chem comp atom.model cartn y: -3.014
chem comp atom.model cartn z: 21.858
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H2
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.105
chem comp atom.pdbx model cartn y ideal: 2.041
chem comp atom.pdbx model cartn z ideal: 1.420
chem comp atom.pdbx ordinal: 26
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H3,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H3
chem comp atom.comp id: OIX
chem comp atom.alt atom id: H3
chem comp atom.charge: 0
chem comp atom.model cartn x: 10.120
chem comp atom.model cartn y: -2.959
chem comp atom.model cartn z: 23.467
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H3
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.680
chem comp atom.pdbx model cartn y ideal: 2.802
chem comp atom.pdbx model cartn z ideal: 0.085
chem comp atom.pdbx ordinal: 27
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H4,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H4
chem comp atom.comp id: OIX
chem comp atom.alt atom id: H4
chem comp atom.charge: 0
chem comp atom.model cartn x: 10.384
chem comp atom.model cartn y: -3.321
chem comp atom.model cartn z: 21.727
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H4
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.023
chem comp atom.pdbx model cartn y ideal: 1.812
chem comp atom.pdbx model cartn z ideal: 1.410
chem comp atom.pdbx ordinal: 28
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H5,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H5
chem comp atom.comp id: OIX
chem comp atom.alt atom id: H5
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.923
chem comp atom.model cartn y: -2.305
chem comp atom.model cartn z: 23.143
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H5
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.260
chem comp atom.pdbx model cartn y ideal: 3.143
chem comp atom.pdbx model cartn z ideal: 0.215
chem comp atom.pdbx ordinal: 29
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H6,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H6
chem comp atom.comp id: OIX
chem comp atom.alt atom id: H6
chem comp atom.charge: 0
chem comp atom.model cartn x: 8.084
chem comp atom.model cartn y: -3.589
chem comp atom.model cartn z: 21.897
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H6
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.642
chem comp atom.pdbx model cartn y ideal: 2.248
chem comp atom.pdbx model cartn z ideal: -1.275
chem comp atom.pdbx ordinal: 30
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H7,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H7
chem comp atom.comp id: OIX
chem comp atom.alt atom id: H7
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.007
chem comp atom.model cartn y: 3.055
chem comp atom.model cartn z: 20.757
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H7
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -7.598
chem comp atom.pdbx model cartn y ideal: -0.171
chem comp atom.pdbx model cartn z ideal: -0.876
chem comp atom.pdbx ordinal: 31
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H8,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H8
chem comp atom.comp id: OIX
chem comp atom.alt atom id: H8
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.455
chem comp atom.model cartn y: -0.184
chem comp atom.model cartn z: 21.995
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H8
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.858
chem comp atom.pdbx model cartn y ideal: 1.848
chem comp atom.pdbx model cartn z ideal: -1.125
chem comp atom.pdbx ordinal: 32
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H9,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H9
chem comp atom.comp id: OIX
chem comp atom.alt atom id: H9
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.791
chem comp atom.model cartn y: 1.516
chem comp atom.model cartn z: 22.498
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H9
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.236
chem comp atom.pdbx model cartn y ideal: 1.716
chem comp atom.pdbx model cartn z ideal: -1.661
chem comp atom.pdbx ordinal: 33
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H10,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H10
chem comp atom.comp id: OIX
chem comp atom.alt atom id: H10
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.919
chem comp atom.model cartn y: 2.951
chem comp atom.model cartn z: 18.505
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H10
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.612
chem comp atom.pdbx model cartn y ideal: -1.960
chem comp atom.pdbx model cartn z ideal: 0.453
chem comp atom.pdbx ordinal: 34
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H11,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H11
chem comp atom.comp id: OIX
chem comp atom.alt atom id: H11
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.507
chem comp atom.model cartn y: 1.890
chem comp atom.model cartn z: 16.875
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H11
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.595
chem comp atom.pdbx model cartn y ideal: -2.930
chem comp atom.pdbx model cartn z ideal: 1.555
chem comp atom.pdbx ordinal: 35
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H12,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H12
chem comp atom.comp id: OIX
chem comp atom.alt atom id: H12
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.848
chem comp atom.model cartn y: -1.341
chem comp atom.model cartn z: 17.953
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H12
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.903
chem comp atom.pdbx model cartn y ideal: -1.053
chem comp atom.pdbx model cartn z ideal: 1.376
chem comp atom.pdbx ordinal: 36
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H13,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H13
chem comp atom.comp id: OIX
chem comp atom.alt atom id: H13
chem comp atom.charge: 0
chem comp atom.model cartn x: 8.675
chem comp atom.model cartn y: -0.850
chem comp atom.model cartn z: 21.002
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H13
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.111
chem comp atom.pdbx model cartn y ideal: 0.379
chem comp atom.pdbx model cartn z ideal: 0.775
chem comp atom.pdbx ordinal: 37
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H14,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H14
chem comp atom.comp id: OIX
chem comp atom.alt atom id: H14
chem comp atom.charge: 0
chem comp atom.model cartn x: 10.404
chem comp atom.model cartn y: 3.004
chem comp atom.model cartn z: 23.476
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H14
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.290
chem comp atom.pdbx model cartn y ideal: -2.316
chem comp atom.pdbx model cartn z ideal: -2.448
chem comp atom.pdbx ordinal: 38
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H15,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H15
chem comp atom.comp id: OIX
chem comp atom.alt atom id: H15
chem comp atom.charge: 0
chem comp atom.model cartn x: 11.930
chem comp atom.model cartn y: 2.462
chem comp atom.model cartn z: 24.253
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H15
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.633
chem comp atom.pdbx model cartn y ideal: -3.307
chem comp atom.pdbx model cartn z ideal: -1.123
chem comp atom.pdbx ordinal: 39
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H16,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H16
chem comp atom.comp id: OIX
chem comp atom.alt atom id: H16
chem comp atom.charge: 0
chem comp atom.model cartn x: 11.921
chem comp atom.model cartn y: 2.925
chem comp atom.model cartn z: 22.517
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H16
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.716
chem comp atom.pdbx model cartn y ideal: -3.126
chem comp atom.pdbx model cartn z ideal: -2.638
chem comp atom.pdbx ordinal: 40
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H17,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H17
chem comp atom.comp id: OIX
chem comp atom.alt atom id: H17
chem comp atom.charge: 0
chem comp atom.model cartn x: 15.458
chem comp atom.model cartn y: -0.061
chem comp atom.model cartn z: 22.617
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H17
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 7.412
chem comp atom.pdbx model cartn y ideal: -0.627
chem comp atom.pdbx model cartn z ideal: 1.057
chem comp atom.pdbx ordinal: 41
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H18,OIX
type: chem comp atom
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H18
chem comp atom.comp id: OIX
chem comp atom.alt atom id: H18
chem comp atom.charge: 0
chem comp atom.model cartn x: 13.716
chem comp atom.model cartn y: 1.623
chem comp atom.model cartn z: 23.076
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H18
chem comp atom.pdbx component comp id: OIX
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.154
chem comp atom.pdbx model cartn y ideal: -1.978
chem comp atom.pdbx model cartn z ideal: -0.571
chem comp atom.pdbx ordinal: 42
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

N1,C12,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: N1
chem comp bond.atom id 2: C12
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 1
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

N1,C11,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: N1
chem comp bond.atom id 2: C11
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 2
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C12,C13,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: C13
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 3
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C11,C10,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: C10
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 4
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C13,C14,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: C14
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 5
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C13,C18,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: C18
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 6
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C14,C15,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: C15
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 7
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C10,C18,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: C18
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 8
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C10,C9,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: C9
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 9
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C18,C17,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C18
chem comp bond.atom id 2: C17
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 10
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C9,O2,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: O2
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 11
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C9,N,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: N
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 12
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C15,C16,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: C16
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 13
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

N,C8,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: N
chem comp bond.atom id 2: C8
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 14
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C17,C16,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C17
chem comp bond.atom id 2: C16
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 15
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C5,C4,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: C4
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 16
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C5,C6,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: C6
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 17
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C4,C3,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: C3
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 18
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C8,C7,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: C7
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 19
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O1,C6,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: O1
chem comp bond.atom id 2: C6
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 20
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O1,C7,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: O1
chem comp bond.atom id 2: C7
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 21
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C6,C1,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: C1
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 22
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C3,C2,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: C2
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 23
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C1,C2,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: C2
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 24
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C1,O,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: O
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 25
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O,C,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: O
chem comp bond.atom id 2: C
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 26
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C4,H1,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: H1
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 27
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C5,H2,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: H2
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 28
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C7,H3,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: H3
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 29
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C7,H4,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: H4
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 30
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C8,H5,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: H5
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 31
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C8,H6,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: H6
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 32
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C15,H7,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: H7
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 33
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C17,H8,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C17
chem comp bond.atom id 2: H8
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 34
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C16,H9,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C16
chem comp bond.atom id 2: H9
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 35
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C14,H10,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: H10
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 36
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C12,H11,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: H11
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 37
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C11,H12,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: H12
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 38
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,H13,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H13
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 39
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C,H14,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C
chem comp bond.atom id 2: H14
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 40
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C,H15,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C
chem comp bond.atom id 2: H15
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 41
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C,H16,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C
chem comp bond.atom id 2: H16
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 42
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C3,H17,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H17
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 43
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C2,H18,OIX
type: chem comp bond
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/OIX/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H18
chem comp bond.comp id: OIX
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 44
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

Create component,OIX,2023-08-17
type: pdbx chem comp audit
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
pdbx chem comp audit.action type: Create component
pdbx chem comp audit.comp id: OIX
pdbx chem comp audit.date: 2023-08-17
pdbx chem comp audit.processing site: RCSB

Initial release,OIX,2023-11-08
type: pdbx chem comp audit
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
pdbx chem comp audit.action type: Initial release
pdbx chem comp audit.comp id: OIX
pdbx chem comp audit.date: 2023-11-08
pdbx chem comp audit.processing site: RCSB

OIX,ACDLabs,12.01,SMILES
type: pdbx chem comp descriptor
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: OIX
pdbx chem comp descriptor.program: ACDLabs
pdbx chem comp descriptor.program version: 12.01
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: COc1ccccc1OCCNC(=O)c1cncc2ccccc21

OIX,InChI,1.06,InChI
type: pdbx chem comp descriptor
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: OIX
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.06
pdbx chem comp descriptor.type: InChI
pdbx chem comp descriptor.descriptor: InChI=1S/C19H18N2O3/c1-23-17-8-4-5-9-18(17)24-11-10-21-19(22)16-13-20-12-14-6-2-3-7-15(14)16/h2-9,12-13H,10-11H2,1H3,(H,21,22)

OIX,InChI,1.06,InChIKey
type: pdbx chem comp descriptor
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: OIX
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.06
pdbx chem comp descriptor.type: InChIKey
pdbx chem comp descriptor.descriptor: SWRAJWUUCVFLBR-UHFFFAOYSA-N

OIX,CACTVS,3.385,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: OIX
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.385
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: COc1ccccc1OCCNC(=O)c2cncc3ccccc23

OIX,CACTVS,3.385,SMILES
type: pdbx chem comp descriptor
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: OIX
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.385
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: COc1ccccc1OCCNC(=O)c2cncc3ccccc23

OIX,OpenEye OEToolkits,2.0.7,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: OIX
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 2.0.7
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: COc1ccccc1OCCNC(=O)c2cncc3c2cccc3

OIX,OpenEye OEToolkits,2.0.7,SMILES
type: pdbx chem comp descriptor
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: OIX
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 2.0.7
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: COc1ccccc1OCCNC(=O)c2cncc3c2cccc3

OIX,ACDLabs,12.01,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: OIX
pdbx chem comp identifier.program: ACDLabs
pdbx chem comp identifier.program version: 12.01
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide

OIX,OpenEye OEToolkits,2.0.7,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: OIX
pdbx chem comp identifier.program: OpenEye OEToolkits
pdbx chem comp identifier.program version: 2.0.7
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: ~{N}-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide