BioLiP

PDB

BioLiP

PDB CCD ID:

9N3

Number of entries in BioLiP:

Chemical formula:

C25 H29 N O3 S

InChI:

InChI=1S/C25H29NO3S/c1-25(2,3)22-17-19(7-10-23-6-4-5-13-26-23)16-21(18-22)20-8-11-24(12-9-20)30(28,29)15-14-27/h4-6,8-9,11-13,16-18,27H,7,10,14-15H2,1-3H3

InChIKey:

MDYWYEIFJBZYTD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)c1cc(CCc2ccccn2)cc(c1)c3ccc(cc3)[S](=O)(=O)CCO
OpenEye OEToolkits 2.0.6	CC(C)(C)c1cc(cc(c1)c2ccc(cc2)S(=O)(=O)CCO)CCc3ccccn3

Name:

2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol

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).