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