VMV
Summary
| Name: | N-[4-({[(6S)-2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl]methyl}amino)benzene-1-carbonyl]-L-glutamic acid |
| Formula: | C20 H25 N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 443.456 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[4-({[(6S)-2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl]methyl}amino)benzene-1-carbonyl]-L-glutamic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[4-[[(6~{S})-2,4-bis(azanyl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(N)nc3CCC(CNc1ccc(C(NC(C(O)=O)CCC(O)=O)=O)cc1)Nc3c(n2)N |
| InChI | InChI | 1.03 | InChI=1S/C20H25N7O5/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/h1-4,12,14,23-24H,5-9H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,26,27)/t12-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | NJZPEYYRVZHUEO-JSGCOSHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(N)c2N[C@@H](CCc2n1)CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | Nc1nc(N)c2N[CH](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)NC[C@@H]2CCc3c(c(nc(n3)N)N)N2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CCc3c(c(nc(n3)N)N)N2 |
