BioLiP

PDB

BioLiP

PDB CCD ID:

A1APP

Number of entries in BioLiP:

Chemical formula:

C16 H17 N3 O5 S

InChI:

InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1

InChIKey:

BOEGTKLJZSQCCD-UEKVPHQBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)SC1)C(=O)O
ACDLabs 12.01	CC=1CSC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C=1C(=O)O
OpenEye OEToolkits 2.0.7	CC1=C(N2C(C(C2=O)NC(=O)C(c3ccc(cc3)O)N)SC1)C(=O)O
CACTVS 3.385	CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(O)=O
CACTVS 3.385	CC1=C(N2[CH](SC1)[CH](NC(=O)[CH](N)c3ccc(O)cc3)C2=O)C(O)=O

Name:

Cefadroxil;
(1S,2R,3R,6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

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).