SE0
Summary
| Name: | (2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-2-oxo-1-{[(2R)-tetrahydrothiophen-2-ylacetyl]amino}ethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| Formula: | C17 H23 N3 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 445.51 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-2-oxo-1-{[(2R)-tetrahydrothiophen-2-ylacetyl]amino}ethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-[(1R)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propoxy]-2-oxo-1-[2-(thiolan-2-yl)ethanoylamino]ethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)OCC(C(=O)O)N)C1N=C(C(=O)O)\C(=C)CS1)CC2SCCC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](COC(=O)[C@@H](NC(=O)C[C@H]1CCCS1)[C@H]2SCC(=C)C(=N2)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](COC(=O)[CH](NC(=O)C[CH]1CCCS1)[CH]2SCC(=C)C(=N2)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)OC[C@@H](C(=O)O)N)NC(=O)CC2CCCS2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | C=C1CSC(N=C1C(=O)O)C(C(=O)OCC(C(=O)O)N)NC(=O)CC2CCCS2 |
| InChI | InChI | 1.03 | InChI=1S/C17H23N3O7S2/c1-8-7-29-14(20-12(8)16(24)25)13(17(26)27-6-10(18)15(22)23)19-11(21)5-9-3-2-4-28-9/h9-10,13-14H,1-7,18H2,(H,19,21)(H,22,23)(H,24,25)/t9-,10+,13+,14-/m1/s1 |
| InChIKey | InChI | 1.03 | FCBSKCJFRDWCLK-XXSPCDMZSA-N |
