BioLiP

PDB

BioLiP

PDB CCD ID:

OYP

Number of entries in BioLiP:

Chemical formula:

C23 H34 O3

InChI:

InChI=1S/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-19-26-20-22-15-13-21(14-16-22)17-18-23(24)25/h13-16H,2-10,17-20H2,1H3,(H,24,25)

InChIKey:

RYRHYCDBTFUGMI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCCCCCCCCCC#CCOCc1ccc(cc1)CCC(=O)O
CACTVS 3.370	CCCCCCCCCCC#CCOCc1ccc(CCC(O)=O)cc1
ACDLabs 12.01	O=C(O)CCc1ccc(cc1)COCC#CCCCCCCCCCC

Name:

3-{4-[(tridec-2-yn-1-yloxy)methyl]phenyl}propanoic acid

ChEMBL:

CHEMBL144207

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).