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概要配置情報関連するPDBエントリー

1YM

概要
表記:6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid
組成式:C18 H14 F3 N5 O3 S
電荷:0
化学式量:437.396 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.016'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid
OpenEye OEToolkits1.7.65-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-3-yl]pyridine-3-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(O)c3cc(c1cnc(NC(=O)NCC)cc1c2nc(cs2)C(F)(F)F)cnc3
InChIInChI1.03InChI=1S/C18H14F3N5O3S/c1-2-23-17(29)26-14-4-11(15-25-13(8-30-15)18(19,20)21)12(7-24-14)9-3-10(16(27)28)6-22-5-9/h3-8H,2H2,1H3,(H,27,28)(H2,23,24,26,29)
InChIKeyInChI1.03GLNFAHNABSNEAM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C(O)=O
SMILESCACTVS3.385CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C(=O)O)c3nc(cs3)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C(=O)O)c3nc(cs3)C(F)(F)F

223166

件を2024-07-31に公開中

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