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概要配置情報関連するPDBエントリー

XRL

概要
表記:4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzonitrile
組成式:C25 H21 N7 O
電荷:0
化学式量:435.481 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-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzonitrile
OpenEye OEToolkits2.0.74-[[9-[4-[(~{E})-2-cyanoethenyl]-2,6-dimethyl-phenyl]-6-oxidanylidene-7,8-dihydro-5~{H}-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzenecarbonitrile

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#Cc1ccc(cc1)Nc1nc2c(NC(=O)CCN2c2c(C)cc(\C=C\C#N)cc2C)cn1
InChIInChI1.06InChI=1S/C25H21N7O/c1-16-12-19(4-3-10-26)13-17(2)23(16)32-11-9-22(33)30-21-15-28-25(31-24(21)32)29-20-7-5-18(14-27)6-8-20/h3-8,12-13,15H,9,11H2,1-2H3,(H,30,33)(H,28,29,31)/b4-3+
InChIKeyInChI1.06CXONFCILERVPJH-ONEGZZNKSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(/C=C/C#N)cc(C)c1N2CCC(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23
SMILESCACTVS3.385Cc1cc(C=CC#N)cc(C)c1N2CCC(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(cc(c1N2CCC(=O)Nc3c2nc(nc3)Nc4ccc(cc4)C#N)C)/C=C/C#N
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1N2CCC(=O)Nc3c2nc(nc3)Nc4ccc(cc4)C#N)C)C=CC#N

227344

件を2024-11-13に公開中

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