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概要配置情報関連するPDBエントリー

BQM

概要
表記:3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline
組成式:C21 H18 F6 N2 O2 S
電荷:0
化学式量:476.435 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.043-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline
OpenEye OEToolkits1.5.0(E)-3-[4-(3-aminophenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-yl-prop-2-en-1-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
SMILESACDLabs10.04O=C(\C=C\c2ccc(Sc1cc(N)ccc1)c(c2C(F)(F)F)C(F)(F)F)N3CCOCC3
SMILES_CANONICALCACTVS3.341Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
SMILESCACTVS3.341Nc1cccc(Sc2ccc(C=CC(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(cc(c1)Sc2ccc(c(c2C(F)(F)F)C(F)(F)F)\C=C\C(=O)N3CCOCC3)N
SMILESOpenEye OEToolkits1.5.0c1cc(cc(c1)Sc2ccc(c(c2C(F)(F)F)C(F)(F)F)C=CC(=O)N3CCOCC3)N
InChIInChI1.03InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+
InChIKeyInChI1.03KLSZVPNVFKKIRD-FNORWQNLSA-N

219869

件を2024-05-15に公開中

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