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概要配置情報関連するPDBエントリー

73B

概要
表記:4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid
組成式:C25 H23 Cl N2 O3
電荷:0
化学式量:434.915 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.014-{(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl}benzoic acid
OpenEye OEToolkits1.9.24-[(2S,4R)-4-[(4-chlorophenyl)amino]-1-ethanoyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic 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
SMILESACDLabs12.01O=C(O)c4ccc(c1ccc3c(c1)C(Nc2ccc(Cl)cc2)CC(N3C(=O)C)C)cc4
InChIInChI1.03InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
InChIKeyInChI1.03FAWSUKOIROHXAP-NPMXOYFQSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c3cc(ccc3N1C(C)=O)c4ccc(cc4)C(O)=O
SMILESCACTVS3.385C[CH]1C[CH](Nc2ccc(Cl)cc2)c3cc(ccc3N1C(C)=O)c4ccc(cc4)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.9.2C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc(cc4)Cl
SMILESOpenEye OEToolkits1.9.2CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc(cc4)Cl

222415

件を2024-07-10に公開中

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