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概要配置情報関連するPDBエントリー

027

概要
表記:7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2H)-one
組成式:C20 H27 N7 O
電荷:0
化学式量:381.475 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.017-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2H)-one
OpenEye OEToolkits1.7.07-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-yl-phthalazin-1-one

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=C4N(N=C(Nc1nnc(c1)C)c3ccc(N2CCN(C)CC2)cc34)C(C)C
SMILES_CANONICALCACTVS3.370CC(C)N1N=C(Nc2cc(C)[nH]n2)c3ccc(cc3C1=O)N4CCN(C)CC4
SMILESCACTVS3.370CC(C)N1N=C(Nc2cc(C)[nH]n2)c3ccc(cc3C1=O)N4CCN(C)CC4
SMILES_CANONICALOpenEye OEToolkits1.7.0Cc1cc(n[nH]1)NC2=NN(C(=O)c3c2ccc(c3)N4CCN(CC4)C)C(C)C
SMILESOpenEye OEToolkits1.7.0Cc1cc(n[nH]1)NC2=NN(C(=O)c3c2ccc(c3)N4CCN(CC4)C)C(C)C
InChIInChI1.03InChI=1S/C20H27N7O/c1-13(2)27-20(28)17-12-15(26-9-7-25(4)8-10-26)5-6-16(17)19(24-27)21-18-11-14(3)22-23-18/h5-6,11-13H,7-10H2,1-4H3,(H2,21,22,23,24)
InChIKeyInChI1.03VLOGKAVNBJBYON-UHFFFAOYSA-N

218500

件を2024-04-17に公開中

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