1OG
Summary
| Name: | 7-alkylidenecephalosporin DCM-1-10, bound form |
| Synonyms: | (3Z,5Z,7S,8R)-3-[(acetyloxy)methyl]-8-(tert-butoxycarbonyl)-7-formyl-7,8-dihydro-2H-1,5-thiazocine-4-carboxylic acid 1,1-dioxide |
| Formula: | C16 H21 N O9 S |
| Formal charge: | 0 |
| Formula weight: | 403.404 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3Z,5Z,7S,8R)-3-[(acetyloxy)methyl]-8-(tert-butoxycarbonyl)-7-formyl-7,8-dihydro-2H-1,5-thiazocine-4-carboxylic acid 1,1-dioxide |
| OpenEye OEToolkits | 1.7.6 | (2R,3S,4Z,6Z)-7-(acetyloxymethyl)-3-methanoyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-bis(oxidanylidene)-3,8-dihydro-2H-1,5-thiazocine-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S1(=O)C(C(=O)OC(C)(C)C)C(C=NC(=C(C1)COC(=O)C)C(=O)O)C=O |
| InChI | InChI | 1.03 | InChI=1S/C16H21NO9S/c1-9(19)25-7-11-8-27(23,24)13(15(22)26-16(2,3)4)10(6-18)5-17-12(11)14(20)21/h5-6,10,13H,7-8H2,1-4H3,(H,20,21)/b12-11-,17-5-/t10-,13+/m0/s1 |
| InChIKey | InChI | 1.03 | YIHDWMIOGFYWHU-GNOJNHLBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)OCC/1=C(/N=C[C@@H](C=O)[C@H](C(=O)OC(C)(C)C)[S](=O)(=O)C/1)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(=O)OCC1=C(N=C[CH](C=O)[CH](C(=O)OC(C)(C)C)[S](=O)(=O)C1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)OC/C/1=C(/N=C\[C@H]([C@@H](S(=O)(=O)C1)C(=O)OC(C)(C)C)C=O)\C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)OCC1=C(N=CC(C(S(=O)(=O)C1)C(=O)OC(C)(C)C)C=O)C(=O)O |
