BioLiP

PDB

BioLiP

PDB CCD ID:

4KR

Number of entries in BioLiP:

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

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).