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概要配置情報関連するPDBエントリー

Q6S

概要
表記:N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide
組成式:C28 H29 F N4 O3
電荷:0
化学式量:488.553 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits2.0.73-[(2-azanylidene-3-methyl-imidazol-1-yl)methyl]-~{N}-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoranyl-2-methyl-phenyl)benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01N(Cc1cc(cc(c1)OC)OC)C(=O)c3cc(CN2C(/N(C)C=C2)=N)cc(c3)c4ccc(cc4C)F
InChIInChI1.03InChI=1S/C28H29FN4O3/c1-18-9-23(29)5-6-26(18)21-10-20(17-33-8-7-32(2)28(33)30)11-22(14-21)27(34)31-16-19-12-24(35-3)15-25(13-19)36-4/h5-15,30H,16-17H2,1-4H3,(H,31,34)/b30-28+
InChIKeyInChI1.03PSABMKXBOJUOBD-SJCQXOIGSA-N
SMILES_CANONICALCACTVS3.385COc1cc(CNC(=O)c2cc(CN3C=CN(C)C3=N)cc(c2)c4ccc(F)cc4C)cc(OC)c1
SMILESCACTVS3.385COc1cc(CNC(=O)c2cc(CN3C=CN(C)C3=N)cc(c2)c4ccc(F)cc4C)cc(OC)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7[H]/N=C/1\N(C=CN1Cc2cc(cc(c2)C(=O)NCc3cc(cc(c3)OC)OC)c4ccc(cc4C)F)C
SMILESOpenEye OEToolkits2.0.7Cc1cc(ccc1c2cc(cc(c2)C(=O)NCc3cc(cc(c3)OC)OC)CN4C=CN(C4=N)C)F

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件を2024-07-17に公開中

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