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概要配置情報関連するPDBエントリー

7OP

概要
表記:[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluorophenyl)methanone
組成式:C18 H16 F3 N5 O
電荷:0
化学式量:375.348 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[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluorophenyl)methanone
OpenEye OEToolkits2.0.6[(5~{S})-3,3-bis(fluoranyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluorophenyl)methanone

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01n2c1ncnn1c(cc2C)C4CC(F)(CN(C(c3ccc(cc3)F)=O)C4)F
InChIInChI1.03InChI=1S/C18H16F3N5O/c1-11-6-15(26-17(24-11)22-10-23-26)13-7-18(20,21)9-25(8-13)16(27)12-2-4-14(19)5-3-12/h2-6,10,13H,7-9H2,1H3/t13-/m0/s1
InChIKeyInChI1.03IWFCNIDUKUQMFM-ZDUSSCGKSA-N
SMILES_CANONICALCACTVS3.385Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)cc3)n4ncnc4n1
SMILESCACTVS3.385Cc1cc([CH]2CN(CC(F)(F)C2)C(=O)c3ccc(F)cc3)n4ncnc4n1
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(n2c(n1)ncn2)[C@H]3CC(CN(C3)C(=O)c4ccc(cc4)F)(F)F
SMILESOpenEye OEToolkits2.0.6Cc1cc(n2c(n1)ncn2)C3CC(CN(C3)C(=O)c4ccc(cc4)F)(F)F

226262

件を2024-10-16に公開中

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