8UX
Summary
| Name: | (2~{S})-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid |
| Synonyms: | staphylopine |
| Formula: | C13 H20 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 328.321 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/t7-,9-,10+/m0/s1 |
| InChIKey | InChI | 1.03 | WLNNYKMTYVPSDL-UJNFCWOMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(O)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](N[CH](CCN[CH](Cc1c[nH]cn1)C(O)=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H](C(=O)O)N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(=O)O)NC(CCNC(Cc1c[nH]cn1)C(=O)O)C(=O)O |
