4KR
Summary
| Name: | 7-aminocephalosporanic acid |
| Synonyms: | (6R,7R)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Formula: | C10 H12 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 272.278 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6R,7R)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (6R,7R)-3-(acetyloxymethyl)-7-azanyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C=1N2C(=O)C(N)C2SCC=1COC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | HSHGZXNAXBPPDL-HZGVNTEJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(=O)OCC1=C(N2[CH](SC1)[CH](N)C2=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)OCC1=C(N2C(C(C2=O)N)SC1)C(=O)O |
