BioLiP

PDB

BioLiP

PDB CCD ID:

J57

Number of entries in BioLiP:

Chemical formula:

C18 H18 O3

InChI:

InChI=1S/C18H18O3/c1-12(2)14-4-3-5-15(11-14)16-10-13(6-8-17(16)19)7-9-18(20)21/h3-12,19H,1-2H3,(H,20,21)/b9-7+

InChIKey:

CIHKFLQGYXDCJN-VQHVLOKHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)c1cccc(c1)c2cc(ccc2O)C=CC(=O)O
CACTVS 3.385	CC(C)c1cccc(c1)c2cc(C=CC(O)=O)ccc2O
OpenEye OEToolkits 2.0.6	CC(C)c1cccc(c1)c2cc(ccc2O)/C=C/C(=O)O
CACTVS 3.385	CC(C)c1cccc(c1)c2cc(\C=C\C(O)=O)ccc2O

Name:

(~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid

ChEMBL:

CHEMBL5266566

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).