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概要配置情報関連するPDBエントリー

XF7

概要
表記:(5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione
組成式:C27 H18 Cl2 N4 O4
電荷:0
化学式量:533.362 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.015-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits2.0.75-[5-[3-chloranyl-5-[(2-chlorophenyl)methoxy]phenyl]-6-oxidanylidene-1-pyridin-3-yl-pyridin-3-yl]-1~{H}-pyrimidine-2,4-dione

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C2(N(c1cnccc1)C=C(C=C2c3cc(cc(c3)OCc4ccccc4Cl)Cl)C=5C(=O)NC(=O)NC=5)=O
InChIInChI1.03InChI=1S/C27H18Cl2N4O4/c28-19-8-17(9-21(11-19)37-15-16-4-1-2-6-24(16)29)22-10-18(23-13-31-27(36)32-25(23)34)14-33(26(22)35)20-5-3-7-30-12-20/h1-14H,15H2,(H2,31,32,34,36)
InChIKeyInChI1.03NFXZAFCZOMISJH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Clc1cc(OCc2ccccc2Cl)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
SMILESCACTVS3.385Clc1cc(OCc2ccccc2Cl)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(c(c1)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O)Cl
SMILESOpenEye OEToolkits2.0.7c1ccc(c(c1)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O)Cl

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件を2024-07-24に公開中

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