3LU
Summary
| Name: | 1-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulfoacetyl]amino}methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyr idinium |
| Synonyms: | Cefsulodin, bound form |
| Formula: | C21 H22 N3 O8 S2 |
| Formal charge: | 1 |
| Formula weight: | 508.545 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulfoacetyl]amino}methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-[[(2R)-2-phenyl-2-sulfo-ethanoyl]amino]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=S(=O)(O)C(c1ccccc1)C(=O)NC(C(=O)O)C2SCC(=C(N2)C(=O)O)C[n+]3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C21H21N3O8S2/c25-18(17(34(30,31)32)13-7-3-1-4-8-13)22-16(21(28)29)19-23-15(20(26)27)14(12-33-19)11-24-9-5-2-6-10-24/h1-10,16-17,19,23H,11-12H2,(H3-,22,25,26,27,28,29,30,31,32)/p+1/t16-,17+,19+/m0/s1 |
| InChIKey | InChI | 1.03 | UZIDEBFKNVWIPU-YQVWRLOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H](NC(=O)[C@@H](c1ccccc1)[S](O)(=O)=O)[C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](NC(=O)[CH](c1ccccc1)[S](O)(=O)=O)[CH]2NC(=C(CS2)C[n+]3ccccc3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)[C@H](C(=O)N[C@@H]([C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(=O)O)C(=O)O)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C(C(=O)NC(C2NC(=C(CS2)C[n+]3ccccc3)C(=O)O)C(=O)O)S(=O)(=O)O |
