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概要配置情報関連するPDBエントリー

A17

概要
表記:N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide
組成式:C26 H23 N3 O
電荷:0
化学式量:393.48 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide
OpenEye OEToolkits1.5.0N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=C(NC1CC1)c5cc(c2ccc3c(c2)cnnc3c4ccccc4C)c(cc5)C
SMILES_CANONICALCACTVS3.341Cc1ccccc1c2nncc3cc(ccc23)c4cc(ccc4C)C(=O)NC5CC5
SMILESCACTVS3.341Cc1ccccc1c2nncc3cc(ccc23)c4cc(ccc4C)C(=O)NC5CC5
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccccc1c2c3ccc(cc3cnn2)c4cc(ccc4C)C(=O)NC5CC5
SMILESOpenEye OEToolkits1.5.0Cc1ccccc1c2c3ccc(cc3cnn2)c4cc(ccc4C)C(=O)NC5CC5
InChIInChI1.03InChI=1S/C26H23N3O/c1-16-5-3-4-6-22(16)25-23-12-9-18(13-20(23)15-27-29-25)24-14-19(8-7-17(24)2)26(30)28-21-10-11-21/h3-9,12-15,21H,10-11H2,1-2H3,(H,28,30)
InChIKeyInChI1.03GQXMJOSCBRZMKE-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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