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概要配置情報関連するPDBエントリー

WU6

概要
表記:methyl 3-{[(1P)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]amino}-4-{[(3S)-hexan-3-yl]oxy}benzoate
組成式:C26 H32 N4 O6
電荷:0
化学式量:496.555 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01methyl 3-{[(1P)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]amino}-4-{[(3S)-hexan-3-yl]oxy}benzoate
OpenEye OEToolkits2.0.7methyl 3-[[1-(2,5-dimethoxyphenyl)-5-methyl-1,2,3-triazol-4-yl]carbonylamino]-4-[(3~{S})-hexan-3-yl]oxy-benzoate

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(OC)c1cc(NC(=O)c2nnn(c3cc(ccc3OC)OC)c2C)c(OC(CC)CCC)cc1
InChIInChI1.06InChI=1S/C26H32N4O6/c1-7-9-18(8-2)36-22-12-10-17(26(32)35-6)14-20(22)27-25(31)24-16(3)30(29-28-24)21-15-19(33-4)11-13-23(21)34-5/h10-15,18H,7-9H2,1-6H3,(H,27,31)/t18-/m0/s1
InChIKeyInChI1.06BBIKGMAYADRVGI-SFHVURJKSA-N
SMILES_CANONICALCACTVS3.385CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(=O)OC
SMILESCACTVS3.385CCC[CH](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(=O)OC
SMILES_CANONICALOpenEye OEToolkits2.0.7CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)OC)C)C(=O)OC
SMILESOpenEye OEToolkits2.0.7CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)OC)C)C(=O)OC

222624

件を2024-07-17に公開中

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