BioLiP

PDB

BioLiP

PDB CCD ID:

HXK

Number of entries in BioLiP:

Chemical formula:

C22 H28 O4 S

InChI:

InChI=1S/C22H28O4S/c1-2-3-4-5-6-9-12-26-19-14-17(13-18(23)15-19)16-27-21-11-8-7-10-20(21)22(24)25/h7-8,10-11,13-15,23H,2-6,9,12,16H2,1H3,(H,24,25)

InChIKey:

VWFBKLSSSBBNHA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCCCCCCCOc1cc(O)cc(CSc2ccccc2C(O)=O)c1
ACDLabs 12.01	O=C(O)c2ccccc2SCc1cc(O)cc(OCCCCCCCC)c1
OpenEye OEToolkits 1.7.2	CCCCCCCCOc1cc(cc(c1)O)CSc2ccccc2C(=O)O

Name:

2-{[3-hydroxy-5-(octyloxy)benzyl]sulfanyl}benzoic acid;
BPH-1182

ZINC:

ZINC000584905774

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).