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概要配置情報関連するPDBエントリー

31P

概要
表記:methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
組成式:C23 H23 Cl N4 O3
電荷:0
化学式量:438.907 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
OpenEye OEToolkits1.7.6methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate

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(OC)C(CC)C3N=C(c1c(ccc(OC)c1)n2c(nnc23)C)c4ccc(Cl)cc4
InChIInChI1.03InChI=1S/C23H23ClN4O3/c1-5-17(23(29)31-4)21-22-27-26-13(2)28(22)19-11-10-16(30-3)12-18(19)20(25-21)14-6-8-15(24)9-7-14/h6-12,17,21H,5H2,1-4H3/t17-,21+/m1/s1
InChIKeyInChI1.03WGMDCNPABCIZCD-UTKZUKDTSA-N
SMILES_CANONICALCACTVS3.385CC[C@H]([C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14)C(=O)OC
SMILESCACTVS3.385CC[CH]([CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14)C(=O)OC
SMILES_CANONICALOpenEye OEToolkits1.7.6CC[C@H]([C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)OC
SMILESOpenEye OEToolkits1.7.6CCC(C1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)OC

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件を2024-07-17に公開中

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