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概要配置情報関連するPDBエントリー

JYL

概要
表記:(4S)-N-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-3-(propan-2-yl)[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
組成式:C22 H24 N6 O
電荷:0
化学式量:388.466 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(4S)-N-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-3-(propan-2-yl)[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
OpenEye OEToolkits2.0.7~{N}-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-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(nc1CCNC(=O)c1cccn2c1nnc2C(C)C)c1ccccc1
InChIInChI1.03InChI=1S/C22H24N6O/c1-15(2)20-25-26-21-17(10-7-13-28(20)21)22(29)23-12-11-19-24-18(14-27(19)3)16-8-5-4-6-9-16/h4-10,13-15H,11-12H2,1-3H3,(H,23,29)
InChIKeyInChI1.03CQOQVKFNKUQNCP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)c1nnc2n1cccc2C(=O)NCCc3nc(cn3C)c4ccccc4
SMILESCACTVS3.385CC(C)c1nnc2n1cccc2C(=O)NCCc3nc(cn3C)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)c1nnc2n1cccc2C(=O)NCCc3nc(cn3C)c4ccccc4
SMILESOpenEye OEToolkits2.0.7CC(C)c1nnc2n1cccc2C(=O)NCCc3nc(cn3C)c4ccccc4

222415

件を2024-07-10に公開中

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