VLA
Summary
| Name: | N-(4-{[(2,4-diamino-7,8-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]amino}benzene-1-carbonyl)-L-glutamic acid |
| Formula: | C20 H23 N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 441.441 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-{[(2,4-diamino-7,8-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]amino}benzene-1-carbonyl)-L-glutamic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[4-[[2,4-bis(azanyl)-7,8-dihydropyrido[3,2-d]pyrimidin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(c3ccc(NCC=2CCc1c(c(nc(N)n1)N)N=2)cc3)NC(CCC(O)=O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H23N7O5/c21-17-16-13(26-20(22)27-17)6-5-12(24-16)9-23-11-3-1-10(2-4-11)18(30)25-14(19(31)32)7-8-15(28)29/h1-4,14,23H,5-9H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,26,27)/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | QECVBNUHIUCZFO-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(N)c2N=C(CCc2n1)CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | Nc1nc(N)c2N=C(CCc2n1)CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=Nc3c(nc(nc3N)N)CC2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=Nc3c(nc(nc3N)N)CC2 |
