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概要配置情報関連するPDBエントリー

U6O

概要
表記:2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
組成式:C18 H19 N3 O4 S
電荷:0
化学式量:373.426 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.012-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
OpenEye OEToolkits2.0.72-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethyl-thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(Nc1sc(C)c(C)c1c1nc(no1)C1CC1)C=1CCCC=1C(=O)O
InChIInChI1.06InChI=1S/C18H19N3O4S/c1-8-9(2)26-17(13(8)16-19-14(21-25-16)10-6-7-10)20-15(22)11-4-3-5-12(11)18(23)24/h10H,3-7H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyInChI1.06RYWRDPDRJFAYQY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c1C)c3onc(n3)C4CC4
SMILESCACTVS3.385Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c1C)c3onc(n3)C4CC4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(sc(c1c2nc(no2)C3CC3)NC(=O)C4=C(CCC4)C(=O)O)C
SMILESOpenEye OEToolkits2.0.7Cc1c(sc(c1c2nc(no2)C3CC3)NC(=O)C4=C(CCC4)C(=O)O)C

221716

件を2024-06-26に公開中

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