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概要配置情報関連するPDBエントリー

40V

概要
表記:N-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide
組成式:C28 H32 N4 O5
電荷:0
化学式量:504.577 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-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide
OpenEye OEToolkits1.9.2N-[[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-5-nitro-8-oxidanyl-quinoline-7-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
SMILESACDLabs12.01[O-][N+](=O)c1cc(c(O)c2ncccc12)C(=O)N(CCOC)CC5CCCN(C4Cc3ccccc3C4)C5
InChIInChI1.03InChI=1S/C28H32N4O5/c1-37-13-12-31(28(34)24-16-25(32(35)36)23-9-4-10-29-26(23)27(24)33)18-19-6-5-11-30(17-19)22-14-20-7-2-3-8-21(20)15-22/h2-4,7-10,16,19,22,33H,5-6,11-15,17-18H2,1H3/t19-/m1/s1
InChIKeyInChI1.03XTNPQSRETUCLAG-LJQANCHMSA-N
SMILES_CANONICALCACTVS3.385COCCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4cc(c5cccnc5c4O)[N+]([O-])=O
SMILESCACTVS3.385COCCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4cc(c5cccnc5c4O)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits1.9.2COCCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4cc(c5cccnc5c4O)[N+](=O)[O-]
SMILESOpenEye OEToolkits1.9.2COCCN(CC1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4cc(c5cccnc5c4O)[N+](=O)[O-]

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件を2024-07-10に公開中

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