G3V
Summary
| Name: | N-(4-{[(2,4-diaminopteridin-6-yl)methyl](hydroxymethyl)amino}benzene-1-carbonyl)-L-glutamic acid |
| Formula: | C20 H22 N8 O6 |
| Formal charge: | 0 |
| Formula weight: | 470.439 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| 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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| 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 |
