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概要配置情報関連するPDBエントリー

QS7

概要
表記:N-[(3R,4S)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide
組成式:C23 H23 Cl2 N5 O5
電荷:0
化学式量:520.365 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01N-[(3R,4S)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide
OpenEye OEToolkits2.0.7~{N}-[(3~{R},4~{S})-4-[[6-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-8-methyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c13nc(ncc1C=C(c2c(c(OC)cc(c2Cl)OC)Cl)C(N3C)=O)NC4C(COC4)NC(=O)[C@H]=C
InChIInChI1.03InChI=1S/C23H23Cl2N5O5/c1-5-17(31)27-13-9-35-10-14(13)28-23-26-8-11-6-12(22(32)30(2)21(11)29-23)18-19(24)15(33-3)7-16(34-4)20(18)25/h5-8,13-14H,1,9-10H2,2-4H3,(H,27,31)(H,26,28,29)/t13-,14+/m0/s1
InChIKeyInChI1.03ZIJVLVUPDVUSMA-UONOGXRCSA-N
SMILES_CANONICALCACTVS3.385COc1cc(OC)c(Cl)c(c1Cl)C2=Cc3cnc(N[C@@H]4COC[C@@H]4NC(=O)C=C)nc3N(C)C2=O
SMILESCACTVS3.385COc1cc(OC)c(Cl)c(c1Cl)C2=Cc3cnc(N[CH]4COC[CH]4NC(=O)C=C)nc3N(C)C2=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1c2c(cnc(n2)N[C@@H]3COC[C@@H]3NC(=O)C=C)C=C(C1=O)c4c(c(cc(c4Cl)OC)OC)Cl
SMILESOpenEye OEToolkits2.0.7CN1c2c(cnc(n2)NC3COCC3NC(=O)C=C)C=C(C1=O)c4c(c(cc(c4Cl)OC)OC)Cl

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件を2024-07-17に公開中

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