| PDB CCD ID: | 4KR |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C10 H12 N2 O5 S |
| InChI: | 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: | HSHGZXNAXBPPDL-HZGVNTEJSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.370 | CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(O)=O | | CACTVS 3.370 | CC(=O)OCC1=C(N2[CH](SC1)[CH](N)C2=O)C(O)=O | | ACDLabs 12.01 | O=C(O)C=1N2C(=O)C(N)C2SCC=1COC(=O)C | | OpenEye OEToolkits 1.7.6 | CC(=O)OCC1=C(N2C(C(C2=O)N)SC1)C(=O)O | | OpenEye OEToolkits 1.7.6 | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O |
|
| Name: | 7-aminocephalosporanic acid;
(6R,7R)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| ChEMBL: | CHEMBL1615585 |
| ZINC: | ZINC000003861379 |
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