BioLiP

PDB

BioLiP

PDB CCD ID:

2CN

Number of entries in BioLiP:

Chemical formula:

C22 H27 Br O3 S

InChI:

InChI=1S/C22H27BrO3S/c1-2-3-4-5-6-7-13-26-19-10-8-9-17(14-19)16-27-21-12-11-18(23)15-20(21)22(24)25/h8-12,14-15H,2-7,13,16H2,1H3,(H,24,25)

InChIKey:

DMCLNIZKWQGPTM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCCCCCCCOc1cccc(c1)CSc2ccc(cc2C(=O)O)Br
ACDLabs 12.01	Brc2cc(c(SCc1cccc(OCCCCCCCC)c1)cc2)C(=O)O
CACTVS 3.370	CCCCCCCCOc1cccc(CSc2ccc(Br)cc2C(O)=O)c1

Name:

5-bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid

ZINC:

ZINC000098208128

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).