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概要配置情報関連するPDBエントリー

S0L

概要
表記:4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
組成式:C23 H21 N7 O
電荷:0
化学式量:411.459 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
OpenEye OEToolkits2.0.64-(4-cyclopropylimidazol-1-yl)-~{N}-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]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
SMILESACDLabs12.01N(c3cc(c1nncn1C2CC2)ccc3)C(=O)c4nccc(c4)n5cnc(c5)C6CC6
InChIInChI1.03InChI=1S/C23H21N7O/c31-23(20-11-19(8-9-24-20)29-12-21(25-13-29)15-4-5-15)27-17-3-1-2-16(10-17)22-28-26-14-30(22)18-6-7-18/h1-3,8-15,18H,4-7H2,(H,27,31)
InChIKeyInChI1.03ZGCMQKWOUIMBEP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)n5cnc(c5)C6CC6
SMILESCACTVS3.385O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)n5cnc(c5)C6CC6
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(cc(c1)NC(=O)c2cc(ccn2)n3cc(nc3)C4CC4)c5nncn5C6CC6
SMILESOpenEye OEToolkits2.0.6c1cc(cc(c1)NC(=O)c2cc(ccn2)n3cc(nc3)C4CC4)c5nncn5C6CC6

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件を2024-07-17に公開中

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