15CGE_51F_A_301
2  RCSB PDB12061717053D
3Coordinates from PDB:5CGE:A:301 Model:1 without hydrogens
4  9  9  0  0  0  0            999 V2000
5    1.9380  -23.2670   23.3200   O 0  0  0  0  0  0  0  0  0  0  0  0
6    1.8220  -21.9470   23.7870   C 0  0  0  0  0  0  0  0  0  0  0  0
7    0.5850  -21.3400   23.1570   C 0  0  0  0  0  0  0  0  0  0  0  0
8    0.7310  -21.2390   21.7050   N 0  0  0  0  0  0  0  0  0  0  0  0
9    1.5230  -20.3280   21.0230   C 0  0  0  0  0  0  0  0  0  0  0  0
10    1.4120  -20.5380   19.6950   C 0  0  0  0  0  0  0  0  0  0  0  0
11    0.4890  -21.5360   19.4500   N 0  0  0  0  0  0  0  0  0  0  0  0
12    0.2280  -21.9270   20.6740   C 0  0  0  0  0  0  0  0  0  0  0  0
13   -0.7930  -22.9870   21.0580   C 0  0  0  0  0  0  0  0  0  0  0  0
14  6  5  2  0  0  0  0
15  6  7  1  0  0  0  0
16  5  4  1  0  0  0  0
17  7  8  2  0  0  0  0
18  4  3  1  0  0  0  0
19  4  8  1  0  0  0  0
20  3  2  1  0  0  0  0
21  8  9  1  0  0  0  0
22  1  2  1  0  0  0  0
23A    1
24OAB
25A    2
26CAE
27A    3
28CAF
29A    4
30NAI
31A    5
32CAD
33A    6
34CAC
35A    7
36NAG
37A    8
38CAH
39A    9
40CAA
41M  END
42>  <InstanceId>
435CGE_51F_A_301
44
45>  <ChemCompId>
4651F
47
48>  <PdbId>
495CGE
50
51>  <ChainId>
52A
53
54>  <ResidueNumber>
55301
56
57>  <InsertionCode>
58
59
60>  <Model>
611
62
63>  <AltIds>
64
65
66>  <MissingHeavyAtoms>
670
68
69>  <ObservedFormula>
70C6 N2 O
71
72>  <Name>
732-(2-methyl-1H-imidazol-1-yl)ethanol
74
75>  <SystematicName>
762-(2-methylimidazol-1-yl)ethanol
77
78>  <Synonyms>
79
80
81>  <Type>
82NON-POLYMER
83
84>  <Formula>
85C6 H10 N2 O
86
87>  <MolecularWeight>
88126.156
89
90>  <ModifiedDate>
912016-03-18
92
93>  <Parent>
94
95
96>  <OneLetterCode>
97
98
99>  <SubcomponentList>
100
101
102>  <AmbiguousFlag>
103N
104
105>  <InChI>
106InChI=1S/C6H10N2O/c1-6-7-2-3-8(6)4-5-9/h2-3,9H,4-5H2,1H3
107
108>  <InChIKey>
109JJWKKSUCSNDHNJ-UHFFFAOYSA-N
110
111>  <SMILES>
112Cc1nccn1CCO
113
114$$$$
115