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概要配置情報関連するPDBエントリー

IOZ

概要
表記:(4S)-5,8-dimethyl-2-{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine
組成式:C16 H22 N8
電荷:0
化学式量:326.399 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01(4S)-5,8-dimethyl-2-{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine
OpenEye OEToolkits2.0.75,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Cn1nc(CCc2nc3c(C)ncc(C)n3n2)nc1N1CCCC1
InChIInChI1.03InChI=1S/C16H22N8/c1-11-10-17-12(2)15-18-13(21-24(11)15)6-7-14-19-16(22(3)20-14)23-8-4-5-9-23/h10H,4-9H2,1-3H3
InChIKeyInChI1.03MFSAVONGMFLUNG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1nc(CCc2nn3c(C)cnc(C)c3n2)nc1N4CCCC4
SMILESCACTVS3.385Cn1nc(CCc2nn3c(C)cnc(C)c3n2)nc1N4CCCC4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(n(n3)C)N4CCCC4)C
SMILESOpenEye OEToolkits2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(n(n3)C)N4CCCC4)C

222415

件を2024-07-10に公開中

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