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概要配置情報関連するPDBエントリー

K76

概要
表記:(2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
組成式:C16 H10 F8 N4 O
電荷:0
化学式量:426.264 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(2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
OpenEye OEToolkits1.9.21-[3,3-bis(fluoranyl)azetidin-1-yl]-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-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
SMILESACDLabs12.01O=C(\C=C/n1nc(nc1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC(F)(F)C3
InChIInChI1.03InChI=1S/C16H10F8N4O/c17-14(18)6-27(7-14)12(29)1-2-28-8-25-13(26-28)9-3-10(15(19,20)21)5-11(4-9)16(22,23)24/h1-5,8H,6-7H2/b2-1+
InChIKeyInChI1.03JCHAWRDHMUSLMM-OWOJBTEDSA-N
SMILES_CANONICALCACTVS3.385FC1(F)CN(C1)C(=O)\C=C\n2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
SMILESCACTVS3.385FC1(F)CN(C1)C(=O)C=Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.9.2c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)C=CC(=O)N3CC(C3)(F)F
SMILESOpenEye OEToolkits1.9.2c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)C=CC(=O)N3CC(C3)(F)F

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件を2024-07-10に公開中

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