13KXJ_K68_A_1 2 RCSB PDB12061709313D 3Coordinates from PDB:3KXJ:A:1 Model:1 without hydrogens 4 17 18 0 0 0 0 999 V2000 5 22.1040 6.8660 20.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 6 23.1530 6.3640 19.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 7 23.4550 6.9660 18.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 8 22.7540 8.0580 18.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 9 21.7090 8.5540 18.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 10 21.3880 7.9600 20.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 11 21.6560 6.0690 22.2470 Br 0 0 0 0 0 0 0 0 0 0 0 0 12 19.9600 8.6490 21.1540 Br 0 0 0 0 0 0 0 0 0 0 0 0 13 20.7170 10.0420 18.2980 Br 0 0 0 0 0 0 0 0 0 0 0 0 14 23.2090 8.8490 16.4930 Br 0 0 0 0 0 0 0 0 0 0 0 0 15 24.0320 5.3500 19.9770 N 0 0 0 0 0 0 0 0 0 0 0 0 16 24.8410 5.3460 18.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 17 24.4840 6.3420 18.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 18 25.1040 6.6790 16.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 19 25.2260 5.4330 15.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 20 25.0340 5.5260 14.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 21 25.5130 4.3550 16.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 22 2 1 2 0 0 0 0 23 6 1 1 0 0 0 0 24 1 7 1 0 0 0 0 25 3 2 1 0 0 0 0 26 2 11 1 0 0 0 0 27 4 3 2 0 0 0 0 28 13 3 1 0 0 0 0 29 10 4 1 0 0 0 0 30 4 5 1 0 0 0 0 31 9 5 1 0 0 0 0 32 5 6 2 0 0 0 0 33 6 8 1 0 0 0 0 34 12 11 2 0 0 0 0 35 13 12 1 0 0 0 0 36 14 13 1 0 0 0 0 37 15 14 1 0 0 0 0 38 16 15 2 0 0 0 0 39 15 17 1 0 0 0 0 40A 1 41C1 42A 2 43C2 44A 3 45C3 46A 4 47C4 48A 5 49C5 50A 6 51C6 52A 7 53BR13 54A 8 55BR15 56A 9 57BR17 58A 10 59BR19 60A 11 61N21 62A 12 63C23 64A 13 65N25 66A 14 67C28 68A 15 69C30 70A 16 71O32 72A 17 73O34 74M END 75> <InstanceId> 763KXJ_K68_A_1 77 78> <ChemCompId> 79K68 80 81> <PdbId> 823KXJ 83 84> <ChainId> 85A 86 87> <ResidueNumber> 881 89 90> <InsertionCode> 91 92 93> <Model> 941 95 96> <AltIds> 97 98 99> <MissingHeavyAtoms> 1000 101 102> <ObservedFormula> 103C9 N2 O2 Br4 104 105> <Name> 106(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetic acid 107 108> <SystematicName> 1092-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethanoic acid 110 111> <Synonyms> 112 113 114> <Type> 115NON-POLYMER 116 117> <Formula> 118C9 H4 Br4 N2 O2 119 120> <MolecularWeight> 121491.756 122 123> <ModifiedDate> 1242011-06-04 125 126> <Parent> 127 128 129> <OneLetterCode> 130 131 132> <SubcomponentList> 133 134 135> <AmbiguousFlag> 136N 137 138> <InChI> 139InChI=1S/C9H4Br4N2O2/c10-4-5(11)7(13)9-8(6(4)12)14-2-15(9)1-3(16)17/h2H,1H2,(H,16,17) 140 141> <InChIKey> 142WIMPWBKZHKEQQS-UHFFFAOYSA-N 143 144> <SMILES> 145c1nc2c(n1CC(=O)O)c(c(c(c2Br)Br)Br)Br 146 147$$$$ 148