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概要配置情報関連するPDBエントリー

A1AAB

概要
表記:N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea
組成式:C19 H17 F3 N8 O2 S
電荷:0
化学式量:478.451 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-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea
OpenEye OEToolkits2.0.71-[7-[(1~{S})-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]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
SMILESACDLabs12.01FC(F)(F)c1cc(cnc1n1nccn1)NC(=O)Nc1cnc2sc(C)nc2c1C(C)OC
InChIInChI1.06InChI=1S/C19H17F3N8O2S/c1-9(32-3)14-13(8-24-17-15(14)27-10(2)33-17)29-18(31)28-11-6-12(19(20,21)22)16(23-7-11)30-25-4-5-26-30/h4-9H,1-3H3,(H2,28,29,31)
InChIKeyInChI1.06UVUPDKHEDALPJC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CO[C@@H](C)c1c(NC(=O)Nc2cnc(n3nccn3)c(c2)C(F)(F)F)cnc4sc(C)nc14
SMILESCACTVS3.385CO[CH](C)c1c(NC(=O)Nc2cnc(n3nccn3)c(c2)C(F)(F)F)cnc4sc(C)nc14
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4nccn4)C(F)(F)F)[C@H](C)OC
SMILESOpenEye OEToolkits2.0.7Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4nccn4)C(F)(F)F)C(C)OC

227344

件を2024-11-13に公開中

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