119GS_BSP_A_210 2 RCSB PDB12061701563D 3Coordinates from PDB:19GS:A:210 Model:1 without hydrogens 4 14 15 0 0 0 0 999 V2000 5 6.7360 2.0250 29.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 6 6.1550 1.1550 30.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 7 5.1830 1.6860 31.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 8 4.7830 3.0590 31.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 9 5.3620 3.9530 30.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 10 6.3340 3.4280 29.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 11 7.1120 4.6240 28.4260 Br 0 0 0 0 0 0 0 0 0 0 0 0 12 4.8000 5.8220 30.6670 Br 0 0 0 0 0 0 0 0 0 0 0 0 13 8.0630 1.2960 28.6000 Br 0 0 0 0 0 0 0 0 0 0 0 0 14 6.6480 -0.7180 30.9870 Br 0 0 0 0 0 0 0 0 0 0 0 0 15 3.7730 3.3080 32.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 16 3.5740 2.1160 33.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 17 3.1980 4.3600 33.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 18 4.3880 1.0080 32.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 19 1 2 2 0 0 0 0 20 1 6 1 0 0 0 0 21 1 9 1 0 0 0 0 22 2 3 1 0 0 0 0 23 2 10 1 0 0 0 0 24 3 4 2 0 0 0 0 25 3 14 1 0 0 0 0 26 4 5 1 0 0 0 0 27 4 11 1 0 0 0 0 28 5 6 2 0 0 0 0 29 5 8 1 0 0 0 0 30 6 7 1 0 0 0 0 31 11 12 1 0 0 0 0 32 11 13 2 0 0 0 0 33 12 14 1 0 0 0 0 34A 1 35C5 36A 2 37C4 38A 3 39C3 40A 4 41C8 42A 5 43C7 44A 6 45C6 46A 7 47BR6 48A 8 49BR7 50A 9 51BR5 52A 10 53BR4 54A 11 55C9 56A 12 57O1 58A 13 59O9 60A 14 61C2 62M END 63> <InstanceId> 6419GS_BSP_A_210 65 66> <ChemCompId> 67BSP 68 69> <PdbId> 7019GS 71 72> <ChainId> 73A 74 75> <ResidueNumber> 76210 77 78> <InsertionCode> 79 80 81> <Model> 821 83 84> <AltIds> 85 86 87> <MissingHeavyAtoms> 8822 89 90> <ObservedFormula> 91C8 O2 Br4 92 93> <Name> 943,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS [6-HYDROXYBENZENESULFONIC ACID]ANION 95 96> <SystematicName> 972-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonato-phenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate 98 99> <Synonyms> 100BROMOSULFALEIN 101 102> <Type> 103NON-POLYMER 104 105> <Formula> 106C20 H8 Br4 O10 S2 107 108> <MolecularWeight> 109792.018 110 111> <ModifiedDate> 1122011-06-04 113 114> <Parent> 115 116 117> <OneLetterCode> 118 119 120> <SubcomponentList> 121 122 123> <AmbiguousFlag> 124N 125 126> <InChI> 127InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)/p-2 128 129> <InChIKey> 130OHTXTCNTQJFRIG-UHFFFAOYSA-L 131 132> <SMILES> 133c1cc(c(cc1C2(c3c(c(c(c(c3Br)Br)Br)Br)C(=O)O2)c4ccc(c(c4)S(=O)(=O)[O-])O)S(=O)(=O)[O-])O 134 135$$$$ 136