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概要配置情報関連するPDBエントリー

YXD

概要
表記:N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide
組成式:C23 H25 F3 N6 O2
電荷:0
化学式量:474.479 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-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide
OpenEye OEToolkits2.0.76-(1-methylpyrazol-4-yl)-~{N}-[5-[(3~{S})-3-(2-oxidanylpropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl]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
SMILESACDLabs12.01Cn1cc(cn1)c1nc(ccc1)C(=O)Nc1cc(cnc1C(F)(F)F)N1CCC(C1)C(C)(C)O
InChIInChI1.03InChI=1S/C23H25F3N6O2/c1-22(2,34)15-7-8-32(13-15)16-9-19(20(27-11-16)23(24,25)26)30-21(33)18-6-4-5-17(29-18)14-10-28-31(3)12-14/h4-6,9-12,15,34H,7-8,13H2,1-3H3,(H,30,33)/t15-/m0/s1
InChIKeyInChI1.03VNRCXZCFCYFZQN-HNNXBMFYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(cn1)c2cccc(n2)C(=O)Nc3cc(cnc3C(F)(F)F)N4CC[C@@H](C4)C(C)(C)O
SMILESCACTVS3.385Cn1cc(cn1)c2cccc(n2)C(=O)Nc3cc(cnc3C(F)(F)F)N4CC[CH](C4)C(C)(C)O
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)([C@H]1CCN(C1)c2cc(c(nc2)C(F)(F)F)NC(=O)c3cccc(n3)c4cnn(c4)C)O
SMILESOpenEye OEToolkits2.0.7CC(C)(C1CCN(C1)c2cc(c(nc2)C(F)(F)F)NC(=O)c3cccc(n3)c4cnn(c4)C)O

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件を2024-08-07に公開中

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