A1L9N
Summary
| Name: | Acylated Cefotetan |
| Synonyms: | (2~{S})-2-[(1~{S})-1-[[4-[1-azanyl-3-oxidanyl-1,3-bis(oxidanylidene)propan-2-yl]-1,3-dithietan-2-yl]carbonylamino]-1-methoxy-2-oxidanylidene-ethyl]-5-methylidene-2~{H}-1,3-thiazine-4-carboxylic acid |
| Formula: | C15 H17 N3 O8 S3 |
| Formal charge: | 0 |
| Formula weight: | 463.506 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[(1~{S})-1-[[4-[1-azanyl-3-oxidanyl-1,3-bis(oxidanylidene)propan-2-yl]-1,3-dithietan-2-yl]carbonylamino]-1-methoxy-2-oxidanylidene-ethyl]-5-methylidene-2~{H}-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C15H17N3O8S3/c1-5-3-27-14(17-7(5)11(24)25)15(4-19,26-2)18-9(21)13-28-12(29-13)6(8(16)20)10(22)23/h4,6,12-14H,1,3H2,2H3,(H2,16,20)(H,18,21)(H,22,23)(H,24,25)/t6?,12?,13-,14-,15-/m0/s1 |
| InChIKey | InChI | 1.06 | JAEKKYNZIRKHDA-AORIQLDLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@](NC(=O)[C@H]1S[C@H](S1)[C@H](C(N)=O)C(O)=O)(C=O)[C@@H]2SCC(=C)C(=N2)C(O)=O |
| SMILES | CACTVS | 3.385 | CO[C](NC(=O)[CH]1S[CH](S1)[CH](C(N)=O)C(O)=O)(C=O)[CH]2SCC(=C)C(=N2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CO[C@@](C=O)([C@H]1N=C(C(=C)CS1)C(=O)O)NC(=O)C2SC(S2)C(C(=O)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC(C=O)(C1N=C(C(=C)CS1)C(=O)O)NC(=O)C2SC(S2)C(C(=O)N)C(=O)O |
