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概要配置情報関連するPDBエントリー

6HI

概要
表記:(3R,5R)-7-{2-[(4-fluorobenzyl)carbamoyl]-4-(4-fluorophenyl)-1-(1-methylethyl)-1H-imidazol-5-yl}-3,5-dihydroxyheptanoic acid
組成式:C27 H31 F2 N3 O5
電荷:0
化学式量:515.549 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(3R,5R)-7-{2-[(4-fluorobenzyl)carbamoyl]-4-(4-fluorophenyl)-1-(1-methylethyl)-1H-imidazol-5-yl}-3,5-dihydroxyheptanoic acid
OpenEye OEToolkits1.5.0(3R,5R)-7-[5-(4-fluorophenyl)-2-[(4-fluorophenyl)methylcarbamoyl]-3-propan-2-yl-imidazol-4-yl]-3,5-dihydroxy-heptanoic acid

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=C(NCc1ccc(F)cc1)c2nc(c(n2C(C)C)CCC(O)CC(O)CC(=O)O)c3ccc(F)cc3
SMILES_CANONICALCACTVS3.341CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(nc1C(=O)NCc2ccc(F)cc2)c3ccc(F)cc3
SMILESCACTVS3.341CC(C)n1c(CC[CH](O)C[CH](O)CC(O)=O)c(nc1C(=O)NCc2ccc(F)cc2)c3ccc(F)cc3
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)n1c(c(nc1C(=O)NCc2ccc(cc2)F)c3ccc(cc3)F)CC[C@H](C[C@H](CC(=O)O)O)O
SMILESOpenEye OEToolkits1.5.0CC(C)n1c(c(nc1C(=O)NCc2ccc(cc2)F)c3ccc(cc3)F)CCC(CC(CC(=O)O)O)O
InChIInChI1.03InChI=1S/C27H31F2N3O5/c1-16(2)32-23(12-11-21(33)13-22(34)14-24(35)36)25(18-5-9-20(29)10-6-18)31-26(32)27(37)30-15-17-3-7-19(28)8-4-17/h3-10,16,21-22,33-34H,11-15H2,1-2H3,(H,30,37)(H,35,36)/t21-,22-/m1/s1
InChIKeyInChI1.03KNKKPGAQSAHIHV-FGZHOGPDSA-N

222415

件を2024-07-10に公開中

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