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概要配置情報関連するPDBエントリー

YY9

概要
表記:3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{1-[4-(dimethylamino)but-2-enoyl]piperidin-4-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
組成式:C31 H35 Cl2 N7 O4
電荷:0
化学式量:640.56 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.013-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{1-[4-(dimethylamino)but-2-enoyl]piperidin-4-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
OpenEye OEToolkits2.0.63-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-1-[1-[(~{E})-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-phenylazanyl-4~{H}-pyrimido[4,5-d]pyrimidin-2-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
SMILESACDLabs12.01COc1c(c(c(c(c1)OC)Cl)N2C(N(c4c(C2)cnc(Nc3ccccc3)n4)C5CCN(CC5)C(=O)C=[C@H]CN(C)C)=O)Cl
InChIInChI1.03InChI=1S/C31H35Cl2N7O4/c1-37(2)14-8-11-25(41)38-15-12-22(13-16-38)40-29-20(18-34-30(36-29)35-21-9-6-5-7-10-21)19-39(31(40)42)28-26(32)23(43-3)17-24(44-4)27(28)33/h5-11,17-18,22H,12-16,19H2,1-4H3,(H,34,35,36)
InChIKeyInChI1.03YHIGPAIFBVOPKV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C5CCN(CC5)C(=O)\C=C/CN(C)C)C2=O)c1Cl
SMILESCACTVS3.385COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C5CCN(CC5)C(=O)C=CCN(C)C)C2=O)c1Cl
SMILES_CANONICALOpenEye OEToolkits2.0.6CN(C)C/C=C/C(=O)N1CCC(CC1)N2c3c(cnc(n3)Nc4ccccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl
SMILESOpenEye OEToolkits2.0.6CN(C)CC=CC(=O)N1CCC(CC1)N2c3c(cnc(n3)Nc4ccccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl

223532

件を2024-08-07に公開中

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