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概要配置情報関連するPDBエントリー

A1AQ0

概要
表記:(2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid
組成式:C22 H18 F3 N3 O4
電荷:0
化学式量:445.391 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01(2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid
OpenEye OEToolkits2.0.7(2~{S})-4-[[4-(1-methylimidazol-2-yl)carbonylphenyl]amino]-4-oxidanylidene-2-[4-(trifluoromethyl)phenyl]butanoic 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(c1ccc(NC(=O)CC(c2ccc(cc2)C(F)(F)F)C(=O)O)cc1)c1nccn1C
InChIInChI1.06InChI=1S/C22H18F3N3O4/c1-28-11-10-26-20(28)19(30)14-4-8-16(9-5-14)27-18(29)12-17(21(31)32)13-2-6-15(7-3-13)22(23,24)25/h2-11,17H,12H2,1H3,(H,27,29)(H,31,32)/t17-/m0/s1
InChIKeyInChI1.06CKZMQSBTVXPZGS-KRWDZBQOSA-N
SMILES_CANONICALCACTVS3.385Cn1ccnc1C(=O)c2ccc(NC(=O)C[C@H](C(O)=O)c3ccc(cc3)C(F)(F)F)cc2
SMILESCACTVS3.385Cn1ccnc1C(=O)c2ccc(NC(=O)C[CH](C(O)=O)c3ccc(cc3)C(F)(F)F)cc2
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1ccnc1C(=O)c2ccc(cc2)NC(=O)C[C@@H](c3ccc(cc3)C(F)(F)F)C(=O)O
SMILESOpenEye OEToolkits2.0.7Cn1ccnc1C(=O)c2ccc(cc2)NC(=O)CC(c3ccc(cc3)C(F)(F)F)C(=O)O

225946

件を2024-10-09に公開中

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