15D0R_B1T_A_501
2  RCSB PDB12061717113D
3Coordinates from PDB:5D0R:A:501 Model:1 without hydrogens
4 19 20  0  0  0  0            999 V2000
5   17.5290   23.0010   -0.3880   O 0  0  0  0  0  0  0  0  0  0  0  0
6   16.8620   23.1490    0.7770   C 0  0  0  0  0  0  0  0  0  0  0  0
7   16.8620   22.0370    1.7890   C 0  0  0  0  0  0  0  0  0  0  0  0
8   17.7730   20.4710    1.5180  Cl 0  0  0  0  0  0  0  0  0  0  0  0
9   16.1790   22.2810    2.9870   C 0  0  0  0  0  0  0  0  0  0  0  0
10   15.5040   23.4910    3.2310   C 0  0  0  0  0  0  0  0  0  0  0  0
11   14.6220   23.8380    4.7610  Cl 0  0  0  0  0  0  0  0  0  0  0  0
12   15.4770   24.5210    2.3090   C 0  0  0  0  0  0  0  0  0  0  0  0
13   16.1100   24.3990    1.0880   C 0  0  0  0  0  0  0  0  0  0  0  0
14   15.9810   25.7410    0.0730   S 0  0  0  0  0  0  0  0  0  0  0  0
15   17.3110   26.6790    0.5110   C 0  0  0  0  0  0  0  0  0  0  0  0
16   18.2910   26.2880    1.4280   C 0  0  0  0  0  0  0  0  0  0  0  0
17   19.3480   27.1480    1.7210   C 0  0  0  0  0  0  0  0  0  0  0  0
18   20.5940   26.6790    2.9100  Cl 0  0  0  0  0  0  0  0  0  0  0  0
19   19.4980   28.3810    1.1170   C 0  0  0  0  0  0  0  0  0  0  0  0
20   18.5680   28.8260    0.1770   C 0  0  0  0  0  0  0  0  0  0  0  0
21   18.7950   30.4360   -0.5840  Cl 0  0  0  0  0  0  0  0  0  0  0  0
22   17.4110   27.9730   -0.1850   C 0  0  0  0  0  0  0  0  0  0  0  0
23   16.4650   28.3450   -1.1050   O 0  0  0  0  0  0  0  0  0  0  0  0
24  1  2  1  0  0  0  0
25  9  2  2  0  0  0  0
26  2  3  1  0  0  0  0
27  3  5  2  0  0  0  0
28  3  4  1  0  0  0  0
29  6  5  1  0  0  0  0
30  8  6  2  0  0  0  0
31  6  7  1  0  0  0  0
32  9  8  1  0  0  0  0
33 10  9  1  0  0  0  0
34 10 11  1  0  0  0  0
35 12 11  2  0  0  0  0
36 11 18  1  0  0  0  0
37 12 13  1  0  0  0  0
38 14 13  1  0  0  0  0
39 13 15  2  0  0  0  0
40 15 16  1  0  0  0  0
41 18 16  2  0  0  0  0
42 16 17  1  0  0  0  0
43 18 19  1  0  0  0  0
44A    1
45OAA
46A    2
47CAP
48A    3
49CAN
50A    4
51CLAE
52A    5
53CAG
54A    6
55CAL
56A    7
57CLAC
58A    8
59CAI
60A    9
61CAR
62A   10
63SAK
64A   11
65CAS
66A   12
67CAJ
68A   13
69CAM
70A   14
71CLAD
72A   15
73CAH
74A   16
75CAO
76A   17
77CLAF
78A   18
79CAQ
80A   19
81OAB
82M  END
83>  <InstanceId>
845D0R_B1T_A_501
85
86>  <ChemCompId>
87B1T
88
89>  <PdbId>
905D0R
91
92>  <ChainId>
93A
94
95>  <ResidueNumber>
96501
97
98>  <InsertionCode>
99
100
101>  <Model>
1021
103
104>  <AltIds>
105
106
107>  <MissingHeavyAtoms>
1080
109
110>  <ObservedFormula>
111C12 O2 S Cl4
112
113>  <Name>
1142,2'-sulfanediylbis(4,6-dichlorophenol)
115
116>  <SystematicName>
1172,4-dichloro-6-(3,5-dichloro-2-hydroxy-phenyl)sulfanyl-phenol
118
119>  <Synonyms>
120
121
122>  <Type>
123NON-POLYMER
124
125>  <Formula>
126C12 H6 Cl4 O2 S
127
128>  <MolecularWeight>
129356.052
130
131>  <ModifiedDate>
1322011-06-04
133
134>  <Parent>
135
136
137>  <OneLetterCode>
138
139
140>  <SubcomponentList>
141
142
143>  <AmbiguousFlag>
144N
145
146>  <InChI>
147InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
148
149>  <InChIKey>
150JFIOVJDNOJYLKP-UHFFFAOYSA-N
151
152>  <SMILES>
153c1c(cc(c(c1Sc2cc(cc(c2O)Cl)Cl)O)Cl)Cl
154
155$$$$
156