FG1
Summary
| Name: | N-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3-HYDROXY-PROPIONYLAMINO}-ETHYL)-PHENYL]-OXALAMIC ACID |
| Formula: | C18 H23 Br N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 487.302 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-(bromoacetyl)-beta-alanyl-N-(2-{4-[(carboxycarbonyl)amino]phenyl}ethyl)-L-serinamide |
| OpenEye OEToolkits | 1.5.0 | 2-[[4-[2-[[(2S)-2-[3-(2-bromoethanoylamino)propanoylamino]-3-hydroxy-propanoyl]amino]ethyl]phenyl]amino]-2-oxo-ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Nc1ccc(cc1)CCNC(=O)C(NC(=O)CCNC(=O)CBr)CO)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H](NC(=O)CCNC(=O)CBr)C(=O)NCCc1ccc(NC(=O)C(O)=O)cc1 |
| SMILES | CACTVS | 3.341 | OC[CH](NC(=O)CCNC(=O)CBr)C(=O)NCCc1ccc(NC(=O)C(O)=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CCNC(=O)[C@H](CO)NC(=O)CCNC(=O)CBr)NC(=O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CCNC(=O)C(CO)NC(=O)CCNC(=O)CBr)NC(=O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H23BrN4O7/c19-9-15(26)20-8-6-14(25)23-13(10-24)16(27)21-7-5-11-1-3-12(4-2-11)22-17(28)18(29)30/h1-4,13,24H,5-10H2,(H,20,26)(H,21,27)(H,22,28)(H,23,25)(H,29,30)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | IYAWTDCWUJJPHZ-ZDUSSCGKSA-N |
