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概要配置情報関連するPDBエントリー

OOJ

概要
表記:N-(5-{[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]urea
組成式:C20 H15 F3 N6 O2 S2
電荷:0
化学式量:492.497 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-(5-{[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits2.0.71-[5-[(7-methyl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C(F)(F)(c4cc(NC(Nc3nnc(SCC=2N=C1C=CC(C)=CN1C(=O)C=2)s3)=O)ccc4)F
InChIInChI1.03InChI=1S/C20H15F3N6O2S2/c1-11-5-6-15-24-14(8-16(30)29(15)9-11)10-32-19-28-27-18(33-19)26-17(31)25-13-4-2-3-12(7-13)20(21,22)23/h2-9H,10H2,1H3,(H2,25,26,27,31)
InChIKeyInChI1.03OQDBRNRNKHKMSL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1=CN2C(=O)C=C(CSc3sc(NC(=O)Nc4cccc(c4)C(F)(F)F)nn3)N=C2C=C1
SMILESCACTVS3.385CC1=CN2C(=O)C=C(CSc3sc(NC(=O)Nc4cccc(c4)C(F)(F)F)nn3)N=C2C=C1
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1=CN2C(=NC(=CC2=O)CSc3nnc(s3)NC(=O)Nc4cccc(c4)C(F)(F)F)C=C1
SMILESOpenEye OEToolkits2.0.7CC1=CN2C(=NC(=CC2=O)CSc3nnc(s3)NC(=O)Nc4cccc(c4)C(F)(F)F)C=C1

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件を2025-02-05に公開中

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