3S0
Summary
| Name: | (2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| Formula: | C16 H18 N4 O9 S |
| Formal charge: | 0 |
| Formula weight: | 442.401 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2R,5S)-5-(aminocarbonyloxymethyl)-2-[(1R)-1-[[(2Z)-2-(furan-2-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)C(=N\OC)/c1occc1)C2N=C(C(=O)O)C(COC(=O)N)CS2 |
| InChI | InChI | 1.03 | InChI=1S/C16H18N4O9S/c1-27-20-10(8-3-2-4-28-8)12(21)18-11(15(24)25)13-19-9(14(22)23)7(6-30-13)5-29-16(17)26/h2-4,7,11,13H,5-6H2,1H3,(H2,17,26)(H,18,21)(H,22,23)(H,24,25)/b20-10-/t7-,11-,13+/m0/s1 |
| InChIKey | InChI | 1.03 | AYUIRPIPSPPXAA-NEHUYCMOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO\N=C(/C(=O)N[C@@H]([C@H]1SC[C@H](COC(N)=O)C(=N1)C(O)=O)C(O)=O)c2occc2 |
| SMILES | CACTVS | 3.385 | CON=C(C(=O)N[CH]([CH]1SC[CH](COC(N)=O)C(=N1)C(O)=O)C(O)=O)c2occc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CO/N=C(/c1ccco1)\C(=O)N[C@@H]([C@@H]2N=C([C@H](CS2)COC(=O)N)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CON=C(c1ccco1)C(=O)NC(C2N=C(C(CS2)COC(=O)N)C(=O)O)C(=O)O |
