A1IDX
Summary
| Name: | (2~{S})-2-[[(2~{S})-3-[3-[(3-chloranyl-5-fluoranyl-phenyl)methyl]imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid |
| Formula: | C19 H23 Cl F N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 411.855 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-3-[3-[(3-chloranyl-5-fluoranyl-phenyl)methyl]imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C19H23ClFN3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1 |
| InChIKey | InChI | 1.06 | OOQXYGMWUYCKSJ-IRXDYDNUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N[C@@H](Cc1cncn1Cc2cc(F)cc(Cl)c2)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](N[CH](Cc1cncn1Cc2cc(F)cc(Cl)c2)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)O)N[C@@H](Cc1cncn1Cc2cc(cc(c2)Cl)F)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)O)NC(Cc1cncn1Cc2cc(cc(c2)Cl)F)C(=O)O |
