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概要配置情報関連するPDBエントリー

KAU

概要
表記:N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-1-methyl-4-(pyridin-4-yl)-1H-pyrazole-3-carboxamide
組成式:C19 H19 Cl N6 O
電荷:0
化学式量:382.847 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-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-1-methyl-4-(pyridin-4-yl)-1H-pyrazole-3-carboxamide
OpenEye OEToolkits2.0.7~{N}-[(3~{R})-1-(5-chloranylpyridin-2-yl)pyrrolidin-3-yl]-1-methyl-4-pyridin-4-yl-pyrazole-3-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
SMILESACDLabs12.01O=C(NC1CCN(C1)c1ccc(Cl)cn1)c1nn(C)cc1c1ccncc1
InChIInChI1.03InChI=1S/C19H19ClN6O/c1-25-12-16(13-4-7-21-8-5-13)18(24-25)19(27)23-15-6-9-26(11-15)17-3-2-14(20)10-22-17/h2-5,7-8,10,12,15H,6,9,11H2,1H3,(H,23,27)/t15-/m1/s1
InChIKeyInChI1.03YRJORQQDPLPVBU-OAHLLOKOSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(c2ccncc2)c(n1)C(=O)N[C@@H]3CCN(C3)c4ccc(Cl)cn4
SMILESCACTVS3.385Cn1cc(c2ccncc2)c(n1)C(=O)N[CH]3CCN(C3)c4ccc(Cl)cn4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1cc(c(n1)C(=O)N[C@@H]2CCN(C2)c3ccc(cn3)Cl)c4ccncc4
SMILESOpenEye OEToolkits2.0.7Cn1cc(c(n1)C(=O)NC2CCN(C2)c3ccc(cn3)Cl)c4ccncc4

221051

件を2024-06-12に公開中

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