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概要配置情報関連するPDBエントリー

POJ

概要
表記:N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea
組成式:C23 H27 F3 N4 O4 S
電荷:0
化学式量:512.545 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-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits2.0.71-[4-[(2~{S})-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c2(ccc(NC(Nc1ccc(cc1)C(F)(F)F)=O)cc2)S(N4CCCC4CN3CCOCC3)(=O)=O
InChIInChI1.03InChI=1S/C23H27F3N4O4S/c24-23(25,26)17-3-5-18(6-4-17)27-22(31)28-19-7-9-21(10-8-19)35(32,33)30-11-1-2-20(30)16-29-12-14-34-15-13-29/h3-10,20H,1-2,11-16H2,(H2,27,28,31)/t20-/m0/s1
InChIKeyInChI1.03ZPMULUKHFNMJPF-FQEVSTJZSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1ccc(NC(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCC[C@H]3CN4CCOCC4)cc1
SMILESCACTVS3.385FC(F)(F)c1ccc(NC(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCC[CH]3CN4CCOCC4)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1C(F)(F)F)NC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCC[C@H]3CN4CCOCC4
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1C(F)(F)F)NC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCC3CN4CCOCC4

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件を2024-07-10に公開中

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