CUG
Summary
| Name: | (2R)-2-[(S)-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-(hydroxymethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| Formula: | C14 H17 N5 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 431.444 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-[(S)-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-(hydroxymethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{R})-2-[(1~{S})-1-[[(2~{E})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-(hydroxymethyl)-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(C(C(=O)O)C1NC(C(O)=O)=C(CO)CS1)C(\C(=N\OC)c2csc(N)n2)=O |
| InChI | InChI | 1.03 | InChI=1S/C14H17N5O7S2/c1-26-19-8(6-4-28-14(15)16-6)10(21)17-9(13(24)25)11-18-7(12(22)23)5(2-20)3-27-11/h4,9,11,18,20H,2-3H2,1H3,(H2,15,16)(H,17,21)(H,22,23)(H,24,25)/b19-8+/t9-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | FGHIYDLJRRPQPG-AMEUCZBGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO/N=C(/C(=O)N[C@H]([C@@H]1NC(=C(CO)CS1)C(O)=O)C(O)=O)c2csc(N)n2 |
| SMILES | CACTVS | 3.385 | CON=C(C(=O)N[CH]([CH]1NC(=C(CO)CS1)C(O)=O)C(O)=O)c2csc(N)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CO/N=C(\c1csc(n1)N)/C(=O)N[C@H]([C@@H]2NC(=C(CS2)CO)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CON=C(c1csc(n1)N)C(=O)NC(C2NC(=C(CS2)CO)C(=O)O)C(=O)O |
