13Q1M_M4A_A_285
2  RCSB PDB12061710213D
3Coordinates from PDB:3Q1M:A:285 Model:1 without hydrogens
4 12 13  0  0  0  0            999 V2000
5   57.5720   22.5330   62.0550   C 0  0  0  0  0  0  0  0  0  0  0  0
6   61.6510   24.7270   63.5780   N 0  0  0  0  0  0  0  0  0  0  0  0
7   58.6200   25.1350   67.5790   C 0  0  0  0  0  0  0  0  0  0  0  0
8   59.8560   25.5470   67.3560   C 0  0  0  0  0  0  0  0  0  0  0  0
9   57.8500   24.5330   66.5610   C 0  0  0  0  0  0  0  0  0  0  0  0
10   60.3920   25.3700   66.1270   C 0  0  0  0  0  0  0  0  0  0  0  0
11   59.6610   23.6630   62.8530   C 0  0  0  0  0  0  0  0  0  0  0  0
12   57.7340   23.6220   64.3530   N 0  0  0  0  0  0  0  0  0  0  0  0
13   58.3350   23.2730   63.1350   C 0  0  0  0  0  0  0  0  0  0  0  0
14   60.3580   24.3490   63.8510   C 0  0  0  0  0  0  0  0  0  0  0  0
15   58.3980   24.3410   65.3310   C 0  0  0  0  0  0  0  0  0  0  0  0
16   59.7220   24.6540   65.1140   C 0  0  0  0  0  0  0  0  0  0  0  0
17  1  9  1  0  0  0  0
18  2 10  1  0  0  0  0
19  3  4  2  0  0  0  0
20  3  5  1  0  0  0  0
21  4  6  1  0  0  0  0
22  5 11  2  0  0  0  0
23  6 12  2  0  0  0  0
24  7  9  1  0  0  0  0
25  7 10  2  0  0  0  0
26  8  9  2  0  0  0  0
27  8 11  1  0  0  0  0
28 10 12  1  0  0  0  0
29 11 12  1  0  0  0  0
30A    1
31CAA
32A    2
33NAB
34A    3
35CAC
36A    4
37CAD
38A    5
39CAE
40A    6
41CAF
42A    7
43CAG
44A    8
45NAH
46A    9
47CAI
48A   10
49CAJ
50A   11
51CAK
52A   12
53CAL
54M  END
55>  <InstanceId>
563Q1M_M4A_A_285
57
58>  <ChemCompId>
59M4A
60
61>  <PdbId>
623Q1M
63
64>  <ChainId>
65A
66
67>  <ResidueNumber>
68285
69
70>  <InsertionCode>
71
72
73>  <Model>
741
75
76>  <AltIds>
77
78
79>  <MissingHeavyAtoms>
800
81
82>  <ObservedFormula>
83C10 N2
84
85>  <Name>
862-methylquinolin-4-amine
87
88>  <SystematicName>
892-methylquinolin-4-amine
90
91>  <Synonyms>
92
93
94>  <Type>
95NON-POLYMER
96
97>  <Formula>
98C10 H10 N2
99
100>  <MolecularWeight>
101158.2
102
103>  <ModifiedDate>
1042011-06-10
105
106>  <Parent>
107
108
109>  <OneLetterCode>
110
111
112>  <SubcomponentList>
113
114
115>  <AmbiguousFlag>
116N
117
118>  <InChI>
119InChI=1S/C10H10N2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3,(H2,11,12)
120
121>  <InChIKey>
122COCFIBRMFPWUDW-UHFFFAOYSA-N
123
124>  <SMILES>
125Cc1cc(c2ccccc2n1)N
126
127$$$$
128