BioLiP

PDB

BioLiP

PDB CCD ID:

ZHN

Number of entries in BioLiP:

Chemical formula:

C22 H34 O5

InChI:

InChI=1S/C22H34O5/c1-3-5-7-8-9-10-12-19(24)22-17(14-18(23)16-20(22)25)15-21(26)27-13-11-6-4-2/h14,16,23,25H,3-13,15H2,1-2H3

InChIKey:

FCKDHZVFIMRCNM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCCCCC
OpenEye OEToolkits 1.7.6	CCCCCCCCC(=O)c1c(cc(cc1O)O)CC(=O)OCCCCC
ACDLabs 12.01	O=C(c1c(cc(O)cc1O)CC(=O)OCCCCC)CCCCCCCC

Name:

pentyl (3,5-dihydroxy-2-nonanoylphenyl)acetate

ChEMBL:

CHEMBL5278029

ZINC:

ZINC000101371617

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).