REC
Summary
| Name: | CEPHALOSPORIN |
| Synonyms: | (2R)-2-[(R)-{[(6R)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxy lic acid |
| Formula: | C15 H21 N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 387.408 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-2-[(R)-{[(6R)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-[(1R)-1-[[(6R)-6-amino-7-hydroxy-7-oxo-heptanoyl]amino]-2-hydroxy-2-oxo-ethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)CCCCC(=O)NC(C(=O)O)C1N=C(\C(=C)CS1)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@H](CCCCC(=O)N[C@@H]([C@H]1SCC(=C)C(=N1)C(O)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](CCCCC(=O)N[CH]([CH]1SCC(=C)C(=N1)C(O)=O)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)O)NC(=O)CCCC[C@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | C=C1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)CCCCC(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C15H21N3O7S/c1-7-6-26-12(18-10(7)14(22)23)11(15(24)25)17-9(19)5-3-2-4-8(16)13(20)21/h8,11-12H,1-6,16H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t8-,11+,12-/m1/s1 |
| InChIKey | InChI | 1.03 | JGKXEMYIHDYWCZ-JFUSQASVSA-N |
