BioLiP

PDB

BioLiP

PDB CCD ID:

A1EI1

Number of entries in BioLiP:

Chemical formula:

C20 H20 O3

InChI:

InChI=1S/C20H20O3/c1-2-16-14-18(6-7-19(16)15-22)17-8-10-20(11-9-17)23-13-5-3-4-12-21/h1,6-11,14-15,21H,3-5,12-13H2

InChIKey:

JVRBFNAJZRWUKE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C#Cc1cc(ccc1C=O)c2ccc(cc2)OCCCCCO
CACTVS 3.385	OCCCCCOc1ccc(cc1)c2ccc(C=O)c(c2)C#C

Name:

2-ethynyl-4-[4-(5-oxidanylpentoxy)phenyl]benzaldehyde

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).