BioLiP

PDB

BioLiP

PDB CCD ID:

Z7D

Number of entries in BioLiP:

Chemical formula:

C24 H23 F O3 S

InChI:

InChI=1S/C24H23FO3S/c25-21-10-14-23(15-11-21)29(26,27)24(16-4-5-17-24)20-8-12-22(13-9-20)28-18-19-6-2-1-3-7-19/h1-3,6-15H,4-5,16-18H2

InChIKey:

IXMWLTXJOWOLAW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(cc1)[S](=O)(=O)C2(CCCC2)c3ccc(OCc4ccccc4)cc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COc2ccc(cc2)C3(CCCC3)S(=O)(=O)c4ccc(cc4)F
ACDLabs 12.01	c2c(OCc1ccccc1)ccc(c2)C3(CCCC3)S(c4ccc(cc4)F)(=O)=O

Name:

1-(benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene

ChEMBL:

CHEMBL4644629

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).