354
Summary
| Name: | N-[(S)-(4-{[(2-AMINO-4-HYDROXYQUINAZOLIN-6-YL)(DIHYDROXY)-LAMBDA~4~-SULFANYL]AMINO}PHENYL)(HYDROXY)METHYL]-L-GLUTAMIC ACID |
| Formula: | C20 H23 N5 O8 S |
| Formal charge: | 0 |
| Formula weight: | 493.49 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(S)-(4-{[(2-amino-4-hydroxyquinazolin-6-yl)(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl)(hydroxy)methyl]-L-glutamic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(O)c1ccc(cc1)NS(O)(O)c3cc2c(nc(nc2O)N)cc3)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1nc(O)c2cc(ccc2n1)[S](O)(O)Nc3ccc(cc3)[C@H](O)N[C@@H](CCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | Nc1nc(O)c2cc(ccc2n1)[S](O)(O)Nc3ccc(cc3)[CH](O)N[CH](CCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(N[C@@H](CCC(=O)O)C(=O)O)O)NS(c2ccc3c(c2)c(nc(n3)N)O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(NC(CCC(=O)O)C(=O)O)O)NS(c2ccc3c(c2)c(nc(n3)N)O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H23N5O8S/c21-20-23-14-6-5-12(9-13(14)18(29)24-20)34(32,33)25-11-3-1-10(2-4-11)17(28)22-15(19(30)31)7-8-16(26)27/h1-6,9,15,17,22,25,28,32-33H,7-8H2,(H,26,27)(H,30,31)(H3,21,23,24,29)/t15-,17?/m0/s1 |
| InChIKey | InChI | 1.03 | JWYUKMCUDBSRPA-MYJWUSKBSA-N |
