3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
type: datablock
datablock name: LI6
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

LI6
type: chem comp
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
chem comp.id: LI6
chem comp.formula: C10 H9 N O3
chem comp.formula weight: 191.183
chem comp.name: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
chem comp.pdbx ambiguous flag: N
chem comp.pdbx formal charge: 0
chem comp.pdbx ideal coordinates missing flag: N
chem comp.pdbx initial date: 2005-03-07
chem comp.pdbx model coordinates db code: 1YXV
chem comp.pdbx model coordinates missing flag: N
chem comp.pdbx modified date: 2011-06-04
chem comp.pdbx processing site: RCSB
chem comp.pdbx release status: REL
chem comp.pdbx type: HETAIN
chem comp.three letter code: LI6
chem comp.type: non-polymer

C4,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: C4
chem comp atom.comp id: LI6
chem comp atom.alt atom id: C4
chem comp atom.charge: 0
chem comp atom.model cartn x: 74.087
chem comp atom.model cartn y: 37.530
chem comp atom.model cartn z: -1.275
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: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.078
chem comp atom.pdbx model cartn y ideal: 1.286
chem comp atom.pdbx model cartn z ideal: -0.001
chem comp atom.pdbx ordinal: 1
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C5,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: C5
chem comp atom.comp id: LI6
chem comp atom.alt atom id: C5
chem comp atom.charge: 0
chem comp atom.model cartn x: 74.579
chem comp atom.model cartn y: 36.260
chem comp atom.model cartn z: -0.960
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: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.834
chem comp atom.pdbx model cartn y ideal: 0.664
chem comp atom.pdbx model cartn z ideal: 0.005
chem comp atom.pdbx ordinal: 2
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C6,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: C6
chem comp atom.comp id: LI6
chem comp atom.alt atom id: C6
chem comp atom.charge: 0
chem comp atom.model cartn x: 74.919
chem comp atom.model cartn y: 35.972
chem comp atom.model cartn z: 0.458
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: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.764
chem comp atom.pdbx model cartn y ideal: -0.740
chem comp atom.pdbx model cartn z ideal: -0.001
chem comp atom.pdbx ordinal: 3
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C7,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: C7
chem comp atom.comp id: LI6
chem comp atom.alt atom id: C7
chem comp atom.charge: 0
chem comp atom.model cartn x: 75.437
chem comp atom.model cartn y: 34.636
chem comp atom.model cartn z: 0.823
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C7
chem comp atom.pdbx component comp id: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.554
chem comp atom.pdbx model cartn y ideal: -1.386
chem comp atom.pdbx model cartn z ideal: 0.000
chem comp atom.pdbx ordinal: 4
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C8,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: C8
chem comp atom.comp id: LI6
chem comp atom.alt atom id: C8
chem comp atom.charge: 0
chem comp atom.model cartn x: 75.613
chem comp atom.model cartn y: 33.614
chem comp atom.model cartn z: -0.233
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C8
chem comp atom.pdbx component comp id: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.667
chem comp atom.pdbx model cartn y ideal: -0.592
chem comp atom.pdbx model cartn z ideal: 0.000
chem comp atom.pdbx ordinal: 5
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

O12,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: O12
chem comp atom.comp id: LI6
chem comp atom.alt atom id: O12
chem comp atom.charge: 0
chem comp atom.model cartn x: 75.393
chem comp atom.model cartn y: 33.096
chem comp atom.model cartn z: -2.526
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O12
chem comp atom.pdbx component comp id: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.539
chem comp atom.pdbx model cartn y ideal: 1.502
chem comp atom.pdbx model cartn z ideal: 0.000
chem comp atom.pdbx ordinal: 6
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C9,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: C9
chem comp atom.comp id: LI6
chem comp atom.alt atom id: C9
chem comp atom.charge: 0
chem comp atom.model cartn x: 75.253
chem comp atom.model cartn y: 33.968
chem comp atom.model cartn z: -1.635
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C9
chem comp atom.pdbx component comp id: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.534
chem comp atom.pdbx model cartn y ideal: 0.810
chem comp atom.pdbx model cartn z ideal: 0.000
chem comp atom.pdbx ordinal: 7
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

O13,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: O13
chem comp atom.comp id: LI6
chem comp atom.alt atom id: O13
chem comp atom.charge: 0
chem comp atom.model cartn x: 76.081
chem comp atom.model cartn y: 32.399
chem comp atom.model cartn z: 0.078
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O13
chem comp atom.pdbx component comp id: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.906
chem comp atom.pdbx model cartn y ideal: -1.157
chem comp atom.pdbx model cartn z ideal: 0.000
chem comp atom.pdbx ordinal: 8
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

N10,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: N10
chem comp atom.comp id: LI6
chem comp atom.alt atom id: N10
chem comp atom.charge: 0
chem comp atom.model cartn x: 74.749
chem comp atom.model cartn y: 35.260
chem comp atom.model cartn z: -1.948
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: N10
chem comp atom.pdbx component comp id: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.330
chem comp atom.pdbx model cartn y ideal: 1.406
chem comp atom.pdbx model cartn z ideal: -0.001
chem comp atom.pdbx ordinal: 9
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

C11,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: C11
chem comp atom.comp id: LI6
chem comp atom.alt atom id: C11
chem comp atom.charge: 0
chem comp atom.model cartn x: 74.395
chem comp atom.model cartn y: 35.592
chem comp atom.model cartn z: -3.327
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C11
chem comp atom.pdbx component comp id: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.251
chem comp atom.pdbx model cartn y ideal: 2.869
chem comp atom.pdbx model cartn z ideal: -0.001
chem comp atom.pdbx ordinal: 10
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

O14,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: O14
chem comp atom.comp id: LI6
chem comp atom.alt atom id: O14
chem comp atom.charge: 0
chem comp atom.model cartn x: 75.744
chem comp atom.model cartn y: 34.370
chem comp atom.model cartn z: 2.083
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O14
chem comp atom.pdbx component comp id: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.666
chem comp atom.pdbx model cartn y ideal: -2.737
chem comp atom.pdbx model cartn z ideal: 0.000
chem comp atom.pdbx ordinal: 11
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C3,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: C3
chem comp atom.comp id: LI6
chem comp atom.alt atom id: C3
chem comp atom.charge: 0
chem comp atom.model cartn x: 73.930
chem comp atom.model cartn y: 38.476
chem comp atom.model cartn z: -0.265
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: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.225
chem comp atom.pdbx model cartn y ideal: 0.521
chem comp atom.pdbx model cartn z ideal: -0.001
chem comp atom.pdbx ordinal: 12
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C2,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: C2
chem comp atom.comp id: LI6
chem comp atom.alt atom id: C2
chem comp atom.charge: 0
chem comp atom.model cartn x: 74.255
chem comp atom.model cartn y: 38.194
chem comp atom.model cartn z: 1.063
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: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.151
chem comp atom.pdbx model cartn y ideal: -0.865
chem comp atom.pdbx model cartn z ideal: 0.000
chem comp atom.pdbx ordinal: 13
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C1,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: C1
chem comp atom.comp id: LI6
chem comp atom.alt atom id: C1
chem comp atom.charge: 0
chem comp atom.model cartn x: 74.746
chem comp atom.model cartn y: 36.949
chem comp atom.model cartn z: 1.432
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: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.939
chem comp atom.pdbx model cartn y ideal: -1.496
chem comp atom.pdbx model cartn z ideal: 0.000
chem comp atom.pdbx ordinal: 14
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

H4,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: H4
chem comp atom.comp id: LI6
chem comp atom.alt atom id: H4
chem comp atom.charge: 0
chem comp atom.model cartn x: 73.823
chem comp atom.model cartn y: 37.784
chem comp atom.model cartn z: -2.315
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: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.145
chem comp atom.pdbx model cartn y ideal: 2.364
chem comp atom.pdbx model cartn z ideal: -0.001
chem comp atom.pdbx ordinal: 15
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H13,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: H13
chem comp atom.comp id: LI6
chem comp atom.alt atom id: H13
chem comp atom.charge: 0
chem comp atom.model cartn x: 76.194
chem comp atom.model cartn y: 31.743
chem comp atom.model cartn z: -0.599
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: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.545
chem comp atom.pdbx model cartn y ideal: -0.431
chem comp atom.pdbx model cartn z ideal: 0.000
chem comp atom.pdbx ordinal: 16
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H111,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: H111
chem comp atom.comp id: LI6
chem comp atom.alt atom id: 1H11
chem comp atom.charge: 0
chem comp atom.model cartn x: 74.528
chem comp atom.model cartn y: 34.804
chem comp atom.model cartn z: -4.105
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H111
chem comp atom.pdbx component comp id: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.257
chem comp atom.pdbx model cartn y ideal: 3.287
chem comp atom.pdbx model cartn z ideal: 0.000
chem comp atom.pdbx ordinal: 17
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H112,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: H112
chem comp atom.comp id: LI6
chem comp atom.alt atom id: 2H11
chem comp atom.charge: 0
chem comp atom.model cartn x: 73.342
chem comp atom.model cartn y: 35.959
chem comp atom.model cartn z: -3.356
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H112
chem comp atom.pdbx component comp id: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.282
chem comp atom.pdbx model cartn y ideal: 3.204
chem comp atom.pdbx model cartn z ideal: -0.891
chem comp atom.pdbx ordinal: 18
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H113,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: H113
chem comp atom.comp id: LI6
chem comp atom.alt atom id: 3H11
chem comp atom.charge: 0
chem comp atom.model cartn x: 74.948
chem comp atom.model cartn y: 36.509
chem comp atom.model cartn z: -3.636
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H113
chem comp atom.pdbx component comp id: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.282
chem comp atom.pdbx model cartn y ideal: 3.204
chem comp atom.pdbx model cartn z ideal: 0.889
chem comp atom.pdbx ordinal: 19
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H14,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: H14
chem comp atom.comp id: LI6
chem comp atom.alt atom id: H14
chem comp atom.charge: 0
chem comp atom.model cartn x: 76.076
chem comp atom.model cartn y: 33.511
chem comp atom.model cartn z: 2.317
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: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.611
chem comp atom.pdbx model cartn y ideal: -2.939
chem comp atom.pdbx model cartn z ideal: 0.000
chem comp atom.pdbx ordinal: 20
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H3,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: H3
chem comp atom.comp id: LI6
chem comp atom.alt atom id: H3
chem comp atom.charge: 0
chem comp atom.model cartn x: 73.538
chem comp atom.model cartn y: 39.474
chem comp atom.model cartn z: -0.523
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: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.190
chem comp atom.pdbx model cartn y ideal: 1.005
chem comp atom.pdbx model cartn z ideal: -0.001
chem comp atom.pdbx ordinal: 21
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H2,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: H2
chem comp atom.comp id: LI6
chem comp atom.alt atom id: H2
chem comp atom.charge: 0
chem comp atom.model cartn x: 74.121
chem comp atom.model cartn y: 38.969
chem comp atom.model cartn z: 1.835
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: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.060
chem comp atom.pdbx model cartn y ideal: -1.449
chem comp atom.pdbx model cartn z ideal: 0.000
chem comp atom.pdbx ordinal: 22
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H1,LI6
type: chem comp atom
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
chem comp atom.atom id: H1
chem comp atom.comp id: LI6
chem comp atom.alt atom id: H1
chem comp atom.charge: 0
chem comp atom.model cartn x: 74.995
chem comp atom.model cartn y: 36.738
chem comp atom.model cartn z: 2.485
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: LI6
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.890
chem comp atom.pdbx model cartn y ideal: -2.575
chem comp atom.pdbx model cartn z ideal: -0.001
chem comp atom.pdbx ordinal: 23
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

C4,C5,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: C5
chem comp bond.comp id: LI6
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

C4,C3,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: C3
chem comp bond.comp id: LI6
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

C4,H4,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: H4
chem comp bond.comp id: LI6
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 3
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C5,C6,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: C6
chem comp bond.comp id: LI6
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: sing

C5,N10,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: N10
chem comp bond.comp id: LI6
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: sing

C6,C7,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: C7
chem comp bond.comp id: LI6
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

C6,C1,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: C1
chem comp bond.comp id: LI6
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: doub

C7,C8,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: C8
chem comp bond.comp id: LI6
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: doub

C7,O14,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: O14
chem comp bond.comp id: LI6
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

C8,C9,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: C9
chem comp bond.comp id: LI6
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: sing

C8,O13,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: O13
chem comp bond.comp id: LI6
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: sing

O12,C9,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: O12
chem comp bond.atom id 2: C9
chem comp bond.comp id: LI6
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: doub

C9,N10,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: N10
chem comp bond.comp id: LI6
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: sing

O13,H13,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: O13
chem comp bond.atom id 2: H13
chem comp bond.comp id: LI6
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

N10,C11,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: N10
chem comp bond.atom id 2: C11
chem comp bond.comp id: LI6
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 15
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C11,H111,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: H111
chem comp bond.comp id: LI6
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 16
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C11,H112,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: H112
chem comp bond.comp id: LI6
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 17
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C11,H113,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: H113
chem comp bond.comp id: LI6
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 18
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O14,H14,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: O14
chem comp bond.atom id 2: H14
chem comp bond.comp id: LI6
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

C3,C2,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: C2
chem comp bond.comp id: LI6
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 20
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C3,H3,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H3
chem comp bond.comp id: LI6
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

C2,C1,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: C1
chem comp bond.comp id: LI6
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: sing

C2,H2,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H2
chem comp bond.comp id: LI6
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 23
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C1,H1,LI6
type: chem comp bond
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/LI6/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H1
chem comp bond.comp id: LI6
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 24
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

Create component,LI6,2005-03-07
type: pdbx chem comp audit
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
pdbx chem comp audit.action type: Create component
pdbx chem comp audit.comp id: LI6
pdbx chem comp audit.date: 2005-03-07
pdbx chem comp audit.processing site: RCSB

Modify descriptor,LI6,2011-06-04
type: pdbx chem comp audit
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
pdbx chem comp audit.action type: Modify descriptor
pdbx chem comp audit.comp id: LI6
pdbx chem comp audit.date: 2011-06-04
pdbx chem comp audit.processing site: RCSB

LI6,ACDLabs,10.04,SMILES
type: pdbx chem comp descriptor
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: LI6
pdbx chem comp descriptor.program: ACDLabs
pdbx chem comp descriptor.program version: 10.04
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: O=C2C(O)=C(O)c1c(cccc1)N2C

LI6,CACTVS,3.341,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: LI6
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.341
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: CN1C(=O)C(=C(O)c2ccccc12)O

LI6,CACTVS,3.341,SMILES
type: pdbx chem comp descriptor
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: LI6
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.341
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: CN1C(=O)C(=C(O)c2ccccc12)O

LI6,OpenEye OEToolkits,1.5.0,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: LI6
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 1.5.0
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: CN1c2ccccc2C(=C(C1=O)O)O

LI6,OpenEye OEToolkits,1.5.0,SMILES
type: pdbx chem comp descriptor
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: LI6
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 1.5.0
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: CN1c2ccccc2C(=C(C1=O)O)O

LI6,InChI,1.03,InChI
type: pdbx chem comp descriptor
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: LI6
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.03
pdbx chem comp descriptor.type: InChI
pdbx chem comp descriptor.descriptor: InChI=1S/C10H9NO3/c1-11-7-5-3-2-4-6(7)8(12)9(13)10(11)14/h2-5,12-13H,1H3

LI6,InChI,1.03,InChIKey
type: pdbx chem comp descriptor
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: LI6
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.03
pdbx chem comp descriptor.type: InChIKey
pdbx chem comp descriptor.descriptor: BDLJEQMXDNMETQ-UHFFFAOYSA-N

LI6,ACDLabs,10.04,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: LI6
pdbx chem comp identifier.program: ACDLabs
pdbx chem comp identifier.program version: 10.04
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: 3,4-dihydroxy-1-methylquinolin-2(1H)-one

LI6,OpenEye OEToolkits,1.5.0,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: LI6
pdbx chem comp identifier.program: OpenEye OEToolkits
pdbx chem comp identifier.program version: 1.5.0
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: 3,4-dihydroxy-1-methyl-quinolin-2-one