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概要配置情報関連するPDBエントリー

A7A

概要
表記:(R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol
組成式:C26 H25 N5 O
電荷:0
化学式量:423.51 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(R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol
OpenEye OEToolkits2.0.6(~{R})-[1-[(2,5-dimethylphenyl)methyl]-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]-pyridin-4-yl-methanol

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01OC(c1n(c2c(n1)ccc(c2)c3cnn(c3)C)Cc4c(ccc(c4)C)C)c5ccncc5
InChIInChI1.03InChI=1S/C26H25N5O/c1-17-4-5-18(2)21(12-17)16-31-24-13-20(22-14-28-30(3)15-22)6-7-23(24)29-26(31)25(32)19-8-10-27-11-9-19/h4-15,25,32H,16H2,1-3H3/t25-/m1/s1
InChIKeyInChI1.03RZGFWGNCSYUEPR-RUZDIDTESA-N
SMILES_CANONICALCACTVS3.385Cn1cc(cn1)c2ccc3nc([C@H](O)c4ccncc4)n(Cc5cc(C)ccc5C)c3c2
SMILESCACTVS3.385Cn1cc(cn1)c2ccc3nc([CH](O)c4ccncc4)n(Cc5cc(C)ccc5C)c3c2
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1ccc(c(c1)Cn2c3cc(ccc3nc2[C@@H](c4ccncc4)O)c5cnn(c5)C)C
SMILESOpenEye OEToolkits2.0.6Cc1ccc(c(c1)Cn2c3cc(ccc3nc2C(c4ccncc4)O)c5cnn(c5)C)C

222624

件を2024-07-17に公開中

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