A1L2O
Summary
| Name: | (2~{R})-2-[(1~{R})-1-[[(2~{Z})-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]ethanoyl]amino]-2-oxidanylidene-ethyl]-5-[[4-(1-methylpyridin-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid |
| Formula: | C22 H24 N8 O8 P S4 |
| Formal charge: | 1 |
| Formula weight: | 687.709 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[(1~{R})-1-[[(2~{Z})-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]ethanoyl]amino]-2-oxidanylidene-ethyl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H23N8O8PS4/c1-3-38-27-16(17-26-21(43-29-17)28-39(35,36)37)18(32)23-12(8-31)19-25-15(20(33)34)14(10-40-19)42-22-24-13(9-41-22)11-4-6-30(2)7-5-11/h4-9,12,19,25H,3,10H2,1-2H3,(H4-,23,26,28,29,32,33,34,35,36,37)/p+1/b27-16-/t12-,19-/m1/s1 |
| InChIKey | InChI | 1.06 | FPOBTJLCBVZDBU-WMEYXJDLSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CCO/N=C(C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)/c4nsc(N[P](O)(O)=O)n4 |
| SMILES | CACTVS | 3.385 | CCON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1)Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)c4nsc(N[P](O)(O)=O)n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCO/N=C(/c1nc(sn1)NP(=O)(O)O)\C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)Sc3nc(cs3)c4cc[n+](cc4)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCON=C(c1nc(sn1)NP(=O)(O)O)C(=O)NC(C=O)C2NC(=C(CS2)Sc3nc(cs3)c4cc[n+](cc4)C)C(=O)O |
