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概要配置情報関連するPDBエントリー

VUM

概要
表記:5-[(4-{trans-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one
組成式:C23 H28 F3 N3 O2
電荷:0
化学式量:435.483 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.015-[(4-{trans-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one
OpenEye OEToolkits2.0.75-[[4-[4-oxidanyl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]piperazin-1-yl]methyl]-1~{H}-pyridin-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
SMILESACDLabs12.01C1(C=CC(=CN1)CN2CCN(CC2)C4CCC(O)(c3cc(ccc3)C(F)(F)F)CC4)=O
InChIInChI1.03InChI=1S/C23H28F3N3O2/c24-23(25,26)19-3-1-2-18(14-19)22(31)8-6-20(7-9-22)29-12-10-28(11-13-29)16-17-4-5-21(30)27-15-17/h1-5,14-15,20,31H,6-13,16H2,(H,27,30)/t20-,22-
InChIKeyInChI1.03HGNRFWCPFKHVCH-AQYVVDRMSA-N
SMILES_CANONICALCACTVS3.385O[C@]1(CC[C@@H](CC1)N2CCN(CC2)CC3=CNC(=O)C=C3)c4cccc(c4)C(F)(F)F
SMILESCACTVS3.385O[C]1(CC[CH](CC1)N2CCN(CC2)CC3=CNC(=O)C=C3)c4cccc(c4)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)C(F)(F)F)C2(CCC(CC2)N3CCN(CC3)CC4=CNC(=O)C=C4)O
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)C(F)(F)F)C2(CCC(CC2)N3CCN(CC3)CC4=CNC(=O)C=C4)O

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件を2024-07-17に公開中

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