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概要配置情報関連するPDBエントリー

5H7

概要
表記:N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
組成式:C24 H23 F3 N4 O
電荷:0
化学式量:440.461 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
OpenEye OEToolkits1.9.2N-[4-[(1R,3S,5S)-3-azanyl-5-methyl-cyclohexyl]pyridin-3-yl]-6-[2,6-bis(fluoranyl)phenyl]-5-fluoranyl-pyridine-2-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C4(C)CC(N)CC(c3c(NC(c1nc(c(cc1)F)c2c(cccc2F)F)=O)cncc3)C4
InChIInChI1.03InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1
InChIKeyInChI1.03VRQXRVAKPDCRCI-ZNMIVQPWSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1C[C@H](N)C[C@@H](C1)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F
SMILESCACTVS3.385C[CH]1C[CH](N)C[CH](C1)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F
SMILES_CANONICALOpenEye OEToolkits1.9.2C[C@H]1C[C@H](C[C@H](C1)N)c2ccncc2NC(=O)c3ccc(c(n3)c4c(cccc4F)F)F
SMILESOpenEye OEToolkits1.9.2CC1CC(CC(C1)N)c2ccncc2NC(=O)c3ccc(c(n3)c4c(cccc4F)F)F

221051

件を2024-06-12に公開中

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