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概要配置情報関連するPDBエントリー

NUX

概要
表記:1-[(~{R})-[2-chloranyl-4-[(2~{S},3~{S})-4-(3-chlorophenyl)-2,3-dimethyl-piperazin-1-yl]carbonyl-phenyl]sulfinyl]-3,3-bis(fluoranyl)pentan-2-one
別名:1-[2-chloranyl-4-[(2~{S},3~{S})-4-(3-chlorophenyl)-2,3-dimethyl-piperazin-1-yl]carbonyl-phenyl]sulfinyl-3,3-bis(fluoranyl)pentan-2-one
組成式:C24 H26 Cl2 F2 N2 O3 S
電荷:0
化学式量:531.443 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.71-[(~{R})-[2-chloranyl-4-[(2~{S},3~{S})-4-(3-chlorophenyl)-2,3-dimethyl-piperazin-1-yl]carbonyl-phenyl]sulfinyl]-3,3-bis(fluoranyl)pentan-2-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
InChIInChI1.06InChI=1S/C24H26Cl2F2N2O3S/c1-4-24(27,28)22(31)14-34(33)21-9-8-17(12-20(21)26)23(32)30-11-10-29(15(2)16(30)3)19-7-5-6-18(25)13-19/h5-9,12-13,15-16H,4,10-11,14H2,1-3H3/t15-,16-,34+/m0/s1
InChIKeyInChI1.06WYHRZGBTLDYJGW-GLVLYPABSA-N
SMILES_CANONICALCACTVS3.385CCC(F)(F)C(=O)C[S@@](=O)c1ccc(cc1Cl)C(=O)N2CCN([C@@H](C)[C@@H]2C)c3cccc(Cl)c3
SMILESCACTVS3.385CCC(F)(F)C(=O)C[S](=O)c1ccc(cc1Cl)C(=O)N2CCN([CH](C)[CH]2C)c3cccc(Cl)c3
SMILES_CANONICALOpenEye OEToolkits2.0.7CCC(C(=O)C[S@@](=O)c1ccc(cc1Cl)C(=O)N2CCN([C@H]([C@@H]2C)C)c3cccc(c3)Cl)(F)F
SMILESOpenEye OEToolkits2.0.7CCC(C(=O)CS(=O)c1ccc(cc1Cl)C(=O)N2CCN(C(C2C)C)c3cccc(c3)Cl)(F)F

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件を2024-10-16に公開中

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