13KSW_VNF_A_490 2 RCSB PDB12061709303D 3Coordinates from PDB:3KSW:A:490 Model:1 without hydrogens 4 29 32 0 0 0 0 999 V2000 5 2.4800 26.9960 22.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 6 -4.3030 32.7550 15.8540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7 2.5160 23.3050 24.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 8 3.7250 23.9930 24.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 9 1.7760 23.1940 23.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 10 6.9760 27.5360 18.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 11 4.1960 24.5710 23.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 12 2.2460 23.7710 22.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -2.1400 32.3620 17.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -3.3480 30.3850 16.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 15 0.3670 27.2210 19.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 16 1.3800 29.1850 20.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 17 -1.2460 31.5720 18.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 18 -2.4540 29.5950 17.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 19 -0.5440 28.0180 18.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 20 0.4680 29.9830 19.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 21 6.7940 27.2740 19.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 22 5.4000 26.0610 18.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 23 5.3010 25.7960 20.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 24 6.1210 26.7930 17.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 25 2.9660 26.0470 20.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 26 2.3170 26.9040 20.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 27 -3.1920 31.7680 16.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 28 1.3250 27.8020 20.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 29 -1.4060 30.1890 18.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 30 -0.4990 29.4000 18.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 31 3.4550 24.4590 21.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 32 3.9630 25.0890 20.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 33 5.8250 26.3690 19.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 34 22 1 2 0 0 0 0 35 2 23 1 0 0 0 0 36 5 3 2 0 0 0 0 37 4 3 1 0 0 0 0 38 7 4 2 0 0 0 0 39 8 5 1 0 0 0 0 40 20 6 1 0 0 0 0 41 6 17 2 0 0 0 0 42 27 7 1 0 0 0 0 43 27 8 2 0 0 0 0 44 23 9 2 0 0 0 0 45 9 13 1 0 0 0 0 46 23 10 1 0 0 0 0 47 10 14 2 0 0 0 0 48 15 11 2 0 0 0 0 49 11 24 1 0 0 0 0 50 16 12 1 0 0 0 0 51 24 12 2 0 0 0 0 52 13 25 2 0 0 0 0 53 14 25 1 0 0 0 0 54 15 26 1 0 0 0 0 55 26 16 2 0 0 0 0 56 17 29 1 0 0 0 0 57 20 18 2 0 0 0 0 58 18 29 1 0 0 0 0 59 29 19 1 0 0 0 0 60 28 19 1 0 0 0 0 61 21 28 1 0 0 0 0 62 21 22 1 0 0 0 0 63 24 22 1 0 0 0 0 64 25 26 1 0 0 0 0 65 28 27 1 0 0 0 0 66A 1 67OAA 68A 2 69CLAB 70A 3 71CAC 72A 4 73CAD 74A 5 75CAE 76A 6 77CAF 78A 7 79CAG 80A 8 81CAH 82A 9 83CAI 84A 10 85CAJ 86A 11 87CAK 88A 12 89CAL 90A 13 91CAM 92A 14 93CAN 94A 15 95CAO 96A 16 97CAP 98A 17 99CAQ 100A 18 101CAR 102A 19 103CAS 104A 20 105NAT 106A 21 107NAU 108A 22 109CAV 110A 23 111CAW 112A 24 113CAX 114A 25 115CAY 116A 26 117CAZ 118A 27 119CBA 120A 28 121CBB 122A 29 123NBC 124M END 125> <InstanceId> 1263KSW_VNF_A_490 127 128> <ChemCompId> 129VNF 130 131> <PdbId> 1323KSW 133 134> <ChainId> 135A 136 137> <ResidueNumber> 138490 139 140> <InsertionCode> 141 142 143> <Model> 1441 145 146> <AltIds> 147 148 149> <MissingHeavyAtoms> 1500 151 152> <ObservedFormula> 153C24 N3 O Cl 154 155> <Name> 1564'-chloro-N-[(1R)-2-(1H-imidazol-1-yl)-1-phenylethyl]biphenyl-4-carboxamide 157 158> <SystematicName> 1594-(4-chlorophenyl)-N-[(1R)-2-imidazol-1-yl-1-phenyl-ethyl]benzamide 160 161> <Synonyms> 162 163 164> <Type> 165NON-POLYMER 166 167> <Formula> 168C24 H20 Cl N3 O 169 170> <MolecularWeight> 171401.888 172 173> <ModifiedDate> 1742011-06-04 175 176> <Parent> 177 178 179> <OneLetterCode> 180 181 182> <SubcomponentList> 183 184 185> <AmbiguousFlag> 186N 187 188> <InChI> 189InChI=1S/C24H20ClN3O/c25-22-12-10-19(11-13-22)18-6-8-21(9-7-18)24(29)27-23(16-28-15-14-26-17-28)20-4-2-1-3-5-20/h1-15,17,23H,16H2,(H,27,29)/t23-/m0/s1 190 191> <InChIKey> 192CIFIVCCKVZFJFT-QHCPKHFHSA-N 193 194> <SMILES> 195c1ccc(cc1)[C@H](Cn2ccnc2)NC(=O)c3ccc(cc3)c4ccc(cc4)Cl 196 197$$$$ 198