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概要配置情報関連するPDBエントリー

P6U

概要
表記:(4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
組成式:C16 H18 F5 N3 S
電荷:0
化学式量:379.391 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01(4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
OpenEye OEToolkits2.0.5(4~{S})-4-[2,4-bis(fluoranyl)-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CC1(CCSC(=N1)N)c2cc(c(cc2F)F)CNC3(CC3)C(F)(F)F
InChIInChI1.03InChI=1S/C16H18F5N3S/c1-14(4-5-25-13(22)24-14)10-6-9(11(17)7-12(10)18)8-23-15(2-3-15)16(19,20)21/h6-7,23H,2-5,8H2,1H3,(H2,22,24)/t14-/m0/s1
InChIKeyInChI1.03XKONRMXLBXCJAM-AWEZNQCLSA-N
SMILES_CANONICALCACTVS3.385C[C@]1(CCSC(=N1)N)c2cc(CNC3(CC3)C(F)(F)F)c(F)cc2F
SMILESCACTVS3.385C[C]1(CCSC(=N1)N)c2cc(CNC3(CC3)C(F)(F)F)c(F)cc2F
SMILES_CANONICALOpenEye OEToolkits2.0.5C[C@]1(CCSC(=N1)N)c2cc(c(cc2F)F)CNC3(CC3)C(F)(F)F
SMILESOpenEye OEToolkits2.0.5CC1(CCSC(=N1)N)c2cc(c(cc2F)F)CNC3(CC3)C(F)(F)F

252816

件を2026-04-29に公開中

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