NHR
Summary
| Name: | 2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL)-1-CARBOXY-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID |
| Synonyms: | (10R)-10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID |
| Formula: | C23 H22 N4 O8 |
| Formal charge: | 0 |
| Formula weight: | 482.443 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-({4-[(1R)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-carboxyethyl]phenyl}carbonyl)-L-glutamic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[4-[(2R)-3-(2-amino-4-hydroxy-quinazolin-6-yl)-1-hydroxy-1-oxo-propan-2-yl]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)c1ccc(cc1)C(C(=O)O)Cc3cc2c(nc(nc2O)N)cc3)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1nc(O)c2cc(C[C@@H](C(O)=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1 |
| SMILES | CACTVS | 3.341 | Nc1nc(O)c2cc(C[CH](C(O)=O)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1[C@@H](Cc2ccc3c(c2)c(nc(n3)N)O)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(Cc2ccc3c(c2)c(nc(n3)N)O)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17+/m1/s1 |
| InChIKey | InChI | 1.03 | DAOQLLQRJAXMGY-PBHICJAKSA-N |
