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概要配置情報関連するPDBエントリー

YGO

概要
表記:(1P)-N-(5-tert-butyl-2-{[(3R)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
組成式:C28 H38 N4 O4
電荷:0
化学式量:494.626 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(1P)-N-(5-tert-butyl-2-{[(3R)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
OpenEye OEToolkits2.0.7~{N}-[5-~{tert}-butyl-2-[(3~{R})-hexan-3-yl]oxy-phenyl]-1-(2,5-dimethoxyphenyl)-5-methyl-1,2,3-triazole-4-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(ccc3OC)OC)c2C)c(OC(CC)CCC)cc1
InChIInChI1.06InChI=1S/C28H38N4O4/c1-9-11-20(10-2)36-24-14-12-19(28(4,5)6)16-22(24)29-27(33)26-18(3)32(31-30-26)23-17-21(34-7)13-15-25(23)35-8/h12-17,20H,9-11H2,1-8H3,(H,29,33)/t20-/m1/s1
InChIKeyInChI1.06HPFQSDGKIYUBEE-HXUWFJFHSA-N
SMILES_CANONICALCACTVS3.385CCC[C@@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(C)(C)C
SMILESCACTVS3.385CCC[CH](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.7CCC[C@@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)OC)C)C(C)(C)C
SMILESOpenEye OEToolkits2.0.7CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)OC)C)C(C)(C)C

224931

件を2024-09-11に公開中

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