G3V
概要
表記: | N-(4-{[(2,4-diaminopteridin-6-yl)methyl](hydroxymethyl)amino}benzene-1-carbonyl)-L-glutamic acid |
組成式: | C20 H22 N8 O6 |
電荷: | 0 |
化学式量: | 470.439 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | N-(4-{[(2,4-diaminopteridin-6-yl)methyl](hydroxymethyl)amino}benzene-1-carbonyl)-L-glutamic acid |
OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(hydroxymethyl)amino]phenyl]carbonylamino]pentanedioic acid |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(N)nc(c2c(n1)ncc(n2)CN(CO)c3ccc(cc3)C(NC(CCC(O)=O)C(O)=O)=O)N |
InChI | InChI | 1.03 | InChI=1S/C20H22N8O6/c21-16-15-17(27-20(22)26-16)23-7-11(24-15)8-28(9-29)12-3-1-10(2-4-12)18(32)25-13(19(33)34)5-6-14(30)31/h1-4,7,13,29H,5-6,8-9H2,(H,25,32)(H,30,31)(H,33,34)(H4,21,22,23,26,27)/t13-/m0/s1 |
InChIKey | InChI | 1.03 | KWWKVKGHDTULAH-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(N)c2nc(CN(CO)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 |
SMILES | CACTVS | 3.385 | Nc1nc(N)c2nc(CN(CO)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(Cc2cnc3c(n2)c(nc(n3)N)N)CO |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(Cc2cnc3c(n2)c(nc(n3)N)N)CO |