BioLiP

PDB

BioLiP

PDB CCD ID:

A1JKI

Number of entries in BioLiP:

Chemical formula:

C12 H14 O3

InChI:

InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)

InChIKey:

LBSJJNAMGVDGCU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=CCc1cc(ccc1O)C(=O)O)C
CACTVS 3.385	CC(C)=CCc1cc(ccc1O)C(O)=O

Name:

3-(3-methylbut-2-enyl)-4-oxidanyl-benzoic acid

ChEMBL:

CHEMBL452154

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).