CB4
Summary
| Name: | PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE |
| Formula: | C10 H15 B N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 330.125 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5Z)-5-(2-amino-1,3-thiazol-4-yl)-1,1-dihydroxy-8,8-dimethyl-4-oxo-7-oxa-3,6-diaza-1-boranon-5-en-9-oic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(dihydroxyboranylmethylamino)-2-oxo-ethylidene]amino]oxy-2-methyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(O\N=C(\c1nc(sc1)N)C(=O)NCB(O)O)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(O\N=C(/C(=O)NCB(O)O)c1csc(N)n1)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(C)(ON=C(C(=O)NCB(O)O)c1csc(N)n1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6- |
| InChIKey | InChI | 1.03 | ZECCQELUYUPTSB-UUASQNMZSA-N |
