CTJ
Summary
| Name: | 1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium |
| Formula: | C22 H25 N6 O7 S2 |
| Formal charge: | 1 |
| Formula weight: | 549.6 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium |
| OpenEye OEToolkits | 1.7.0 | (2R)-2-[(1R)-1-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxo-propan-2-yl)oxyimino-ethanoyl]amino]-2-oxo-ethyl]-5-(pyridin-1-ium-1-ylmethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(O\N=C(\c1nc(sc1)N)C(=O)NC(C=O)C2SCC(=C(N2)C(=O)O)C[n+]3ccccc3)(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)c3csc(N)n3)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)(ON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)c3csc(N)n3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C2NC(=C(CS2)C[n+]3ccccc3)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H24N6O7S2/c1-22(2,20(33)34)35-27-16(14-11-37-21(23)25-14)17(30)24-13(9-29)18-26-15(19(31)32)12(10-36-18)8-28-6-4-3-5-7-28/h3-7,9,11,13,18,26H,8,10H2,1-2H3,(H4-,23,24,25,30,31,32,33,34)/p+1/b27-16-/t13-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | BJJNSFSVDFPVPL-QNLDICNMSA-O |
