BioLiP

PDB

BioLiP

PDB CCD ID:

U3T

Number of entries in BioLiP:

Chemical formula:

C15 H18 O3

InChI:

InChI=1S/C15H18O3/c1-2-12-18-14-10-7-6-9-13(14)8-4-3-5-11-15(16)17/h1,6-7,9-10H,3-5,8,11-12H2,(H,16,17)

InChIKey:

CUNYTKVXYZYERK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCCCCc1ccccc1OCC#C
OpenEye OEToolkits 2.0.7	C#CCOc1ccccc1CCCCCC(=O)O

Name:

6-(2-prop-2-ynoxyphenyl)hexanoic acid;
Benzenehexanoic acid, 2-(2-propyn-1-yloxy)-;
6-{2-[(Prop-2-yn-1-yl)oxy]phenyl}hexanoic acid

ZINC:

ZINC000002507633

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).