BioLiP

PDB

BioLiP

PDB CCD ID:

V0T

Number of entries in BioLiP:

Chemical formula:

C12 H17 N O4 S

InChI:

InChI=1S/C12H17NO4S/c14-9-10-1-3-12(4-2-10)18(16,17)13-7-5-11(15)6-8-13/h1-4,11,14-15H,5-9H2

InChIKey:

AXVJFUKVQJSRAS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCc1ccc(cc1)[S](=O)(=O)N2CCC(O)CC2
OpenEye OEToolkits 2.0.7	c1cc(ccc1CO)S(=O)(=O)N2CCC(CC2)O

Name:

1-[4-(hydroxymethyl)phenyl]sulfonylpiperidin-4-ol

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).