12VCE_TC7_A_1478
2  RCSB PDB12061707043D
3Coordinates from PDB:2VCE:A:1478 Model:1 without hydrogens
4 10 10  0  0  0  0            999 V2000
5   15.0430   26.6550   28.8460   C 0  0  0  0  0  0  0  0  0  0  0  0
6   13.9210   27.4510   28.9400   C 0  0  0  0  0  0  0  0  0  0  0  0
7   13.8870   28.6260   28.2130   C 0  0  0  0  0  0  0  0  0  0  0  0
8   14.9890   28.9800   27.4160   C 0  0  0  0  0  0  0  0  0  0  0  0
9   16.1250   28.2100   27.3380   C 0  0  0  0  0  0  0  0  0  0  0  0
10   16.1130   27.0340   28.0730   C 0  0  0  0  0  0  0  0  0  0  0  0
11   15.0900   30.4660   26.4710  Cl 0  0  0  0  0  0  0  0  0  0  0  0
12   17.5780   26.0400   27.9330  Cl 0  0  0  0  0  0  0  0  0  0  0  0
13   12.7700   29.3850   28.2970   O 0  0  0  0  0  0  0  0  0  0  0  0
14   15.1090   25.1600   29.7970  Cl 0  0  0  0  0  0  0  0  0  0  0  0
15  4  5  1  0  0  0  0
16  4  3  2  0  0  0  0
17  4  7  1  0  0  0  0
18  5  6  2  0  0  0  0
19  6  1  1  0  0  0  0
20  6  8  1  0  0  0  0
21  1  2  2  0  0  0  0
22  1 10  1  0  0  0  0
23  2  3  1  0  0  0  0
24  3  9  1  0  0  0  0
25A    1
26C1
27A    2
28C2
29A    3
30C3
31A    4
32C4
33A    5
34C5
35A    6
36C6
37A    7
38CL1
39A    8
40CL3
41A    9
42O1
43A   10
44CL5
45M  END
46>  <InstanceId>
472VCE_TC7_A_1478
48
49>  <ChemCompId>
50TC7
51
52>  <PdbId>
532VCE
54
55>  <ChainId>
56A
57
58>  <ResidueNumber>
591478
60
61>  <InsertionCode>
62
63
64>  <Model>
651
66
67>  <AltIds>
68
69
70>  <MissingHeavyAtoms>
710
72
73>  <ObservedFormula>
74C6 O Cl3
75
76>  <Name>
772,4,5-trichlorophenol
78
79>  <SystematicName>
802,4,5-trichlorophenol
81
82>  <Synonyms>
83
84
85>  <Type>
86non-polymer
87
88>  <Formula>
89C6 H3 Cl3 O
90
91>  <MolecularWeight>
92197.446
93
94>  <ModifiedDate>
952011-06-04
96
97>  <Parent>
98
99
100>  <OneLetterCode>
101
102
103>  <SubcomponentList>
104
105
106>  <AmbiguousFlag>
107
108
109>  <InChI>
110InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
111
112>  <InChIKey>
113LHJGJYXLEPZJPM-UHFFFAOYSA-N
114
115>  <SMILES>
116c1c(c(cc(c1Cl)Cl)Cl)O
117
118$$$$
119