14QR5_BNM_A_201 2 RCSB PDB12061714283D 3Coordinates from PDB:4QR5:A:201 Model:1 without hydrogens 4 27 30 0 0 0 0 999 V2000 5 -4.7190 -6.8130 -2.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 6 -4.1020 -7.5580 -1.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 7 -4.7010 -8.1300 -0.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 8 -6.1330 -7.9710 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 9 -7.0330 -7.1620 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 10 -8.3440 -7.0870 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 11 -9.3280 -6.1750 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 12 -8.9450 -5.2770 -1.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -10.3520 -4.4000 -2.3680 S 0 0 0 0 0 0 0 0 0 0 0 0 14 -11.3700 -5.2010 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 15 -12.5110 -4.9800 -0.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 16 -10.6320 -6.0890 -0.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 17 -8.6660 -7.7700 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 18 -7.7260 -8.6180 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 19 -8.1310 -9.5980 2.8610 S 0 0 0 0 0 0 0 0 0 0 0 0 20 -9.1380 -10.5040 2.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 21 -6.9750 -10.4590 3.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 22 -8.5860 -8.5450 4.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 23 -7.5210 -7.7120 4.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 24 -7.1940 -6.5420 3.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 25 -6.8720 -5.3130 4.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 26 -7.4700 -5.5920 5.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 27 -7.9530 -7.1220 5.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 28 -6.4740 -8.6960 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 29 -2.6460 -7.9060 -2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 30 -2.1100 -6.7150 -2.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 31 -2.5430 -8.0370 -3.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 32 27 26 1 0 0 0 0 33 27 25 1 0 0 0 0 34 26 25 1 0 0 0 0 35 1 2 2 0 0 0 0 36 9 8 1 0 0 0 0 37 9 10 1 0 0 0 0 38 25 2 1 0 0 0 0 39 8 7 2 0 0 0 0 40 2 3 1 0 0 0 0 41 10 11 2 0 0 0 0 42 10 12 1 0 0 0 0 43 7 12 1 0 0 0 0 44 7 6 1 0 0 0 0 45 5 6 2 0 0 0 0 46 5 4 1 0 0 0 0 47 3 4 1 0 0 0 0 48 6 13 1 0 0 0 0 49 4 24 2 0 0 0 0 50 13 14 2 0 0 0 0 51 24 14 1 0 0 0 0 52 14 15 1 0 0 0 0 53 16 15 2 0 0 0 0 54 15 17 2 0 0 0 0 55 15 18 1 0 0 0 0 56 20 19 1 0 0 0 0 57 20 21 1 0 0 0 0 58 18 19 1 0 0 0 0 59 19 23 1 0 0 0 0 60 21 22 1 0 0 0 0 61 23 22 1 0 0 0 0 62A 1 63O01 64A 2 65C02 66A 3 67N03 68A 4 69C04 70A 5 71C05 72A 6 73C06 74A 7 75C07 76A 8 77C08 78A 9 79S09 80A 10 81C10 82A 11 83O11 84A 12 85N12 86A 13 87C13 88A 14 89C14 90A 15 91S15 92A 16 93O16 94A 17 95O17 96A 18 97N18 98A 19 99C19 100A 20 101C20 102A 21 103C21 104A 22 105C22 106A 23 107C23 108A 24 109C24 110A 25 111C25 112A 26 113C26 114A 27 115C27 116M END 117> <InstanceId> 1184QR5_BNM_A_201 119 120> <ChemCompId> 121BNM 122 123> <PdbId> 1244QR5 125 126> <ChainId> 127A 128 129> <ResidueNumber> 130201 131 132> <InsertionCode> 133 134 135> <Model> 1361 137 138> <AltIds> 139 140 141> <MissingHeavyAtoms> 1420 143 144> <ObservedFormula> 145C18 N3 O4 S2 146 147> <Name> 148N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide 149 150> <SystematicName> 151N-[3-(cyclopentylsulfamoyl)-5-(2-oxidanylidene-3H-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide 152 153> <Synonyms> 154 155 156> <Type> 157NON-POLYMER 158 159> <Formula> 160C18 H21 N3 O4 S2 161 162> <MolecularWeight> 163407.507 164 165> <ModifiedDate> 1662015-06-26 167 168> <Parent> 169 170 171> <OneLetterCode> 172 173 174> <SubcomponentList> 175 176 177> <AmbiguousFlag> 178N 179 180> <InChI> 181InChI=1S/C18H21N3O4S2/c22-17(11-5-6-11)19-14-7-12(16-10-26-18(23)20-16)8-15(9-14)27(24,25)21-13-3-1-2-4-13/h7-11,13,21H,1-6H2,(H,19,22)(H,20,23) 182 183> <InChIKey> 184OLJJIVPNEQZRJR-UHFFFAOYSA-N 185 186> <SMILES> 187c1c(cc(cc1NC(=O)C2CC2)S(=O)(=O)NC3CCCC3)C4=CSC(=O)N4 188 189$$$$ 190