BioLiP

PDB

BioLiP

PDB CCD ID:

A1ECX

Number of entries in BioLiP:

Chemical formula:

C24 H38 O3

InChI:

InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)

InChIKey:

MBYNDKVOZOAOIS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCC=CCCCCCCCCCc1cccc(O)c1C(O)=O
CACTVS 3.385	CCCCCC/C=C/CCCCCCCCCc1cccc(O)c1C(O)=O
OpenEye OEToolkits 2.0.7	CCCCCC/C=C/CCCCCCCCCc1cccc(c1C(=O)O)O
OpenEye OEToolkits 2.0.7	CCCCCCC=CCCCCCCCCCc1cccc(c1C(=O)O)O

Name:

2-[(~{E})-heptadec-10-enyl]-6-oxidanyl-benzoic acid

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).