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概要配置情報関連するPDBエントリー

KFX

概要
表記:N-{[(4R)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine
組成式:C17 H18 N8
電荷:0
化学式量:334.378 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-{[(4R)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine
OpenEye OEToolkits2.0.7~{N}-[(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)methyl]-2-methyl-5-phenyl-1,2,4-triazol-3-amine

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(nc1NCc1nc2c(C)ncc(C)n2n1)c1ccccc1
InChIInChI1.03InChI=1S/C17H18N8/c1-11-9-18-12(2)16-20-14(22-25(11)16)10-19-17-21-15(23-24(17)3)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,19,21,23)
InChIKeyInChI1.03YMGBFIKWDMVLQQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1nc(nc1NCc2nn3c(C)cnc(C)c3n2)c4ccccc4
SMILESCACTVS3.385Cn1nc(nc1NCc2nn3c(C)cnc(C)c3n2)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cnc(c2n1nc(n2)CNc3nc(nn3C)c4ccccc4)C
SMILESOpenEye OEToolkits2.0.7Cc1cnc(c2n1nc(n2)CNc3nc(nn3C)c4ccccc4)C

222415

件を2024-07-10に公開中

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