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概要配置情報関連するPDBエントリー

XND

概要
表記:(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
組成式:C23 H22 Cl2 N2 O3
電荷:0
化学式量:445.338 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(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
OpenEye OEToolkits1.5.0(6R)-6-(2,4-dichlorophenyl)-5-ethanoyl-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzodiazepin-7-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04Clc1ccc(c(Cl)c1)C3C4=C(Nc2c(cccc2O)N3C(=O)C)CC(CC4=O)(C)C
SMILES_CANONICALCACTVS3.341CC(=O)N1[C@@H](c2ccc(Cl)cc2Cl)C3=C(CC(C)(C)CC3=O)Nc4c(O)cccc14
SMILESCACTVS3.341CC(=O)N1[CH](c2ccc(Cl)cc2Cl)C3=C(CC(C)(C)CC3=O)Nc4c(O)cccc14
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(=O)N1c2cccc(c2NC3=C([C@@H]1c4ccc(cc4Cl)Cl)C(=O)CC(C3)(C)C)O
SMILESOpenEye OEToolkits1.5.0CC(=O)N1c2cccc(c2NC3=C(C1c4ccc(cc4Cl)Cl)C(=O)CC(C3)(C)C)O
InChIInChI1.03InChI=1S/C23H22Cl2N2O3/c1-12(28)27-17-5-4-6-18(29)21(17)26-16-10-23(2,3)11-19(30)20(16)22(27)14-8-7-13(24)9-15(14)25/h4-9,22,26,29H,10-11H2,1-3H3/t22-/m0/s1
InChIKeyInChI1.03JJTPPGUNMJMPLY-QFIPXVFZSA-N

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件を2024-07-10に公開中

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