BioLiP

PDB

BioLiP

PDB CCD ID:

V0Q

Number of entries in BioLiP:

Chemical formula:

C13 H20 N2 O3 S

InChI:

InChI=1S/C13H20N2O3S/c1-2-14-7-9-15(10-8-14)19(17,18)13-5-3-12(11-16)4-6-13/h3-6,16H,2,7-11H2,1H3

InChIKey:

STTZDXPCBNCOSK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1CCN(CC1)[S](=O)(=O)c2ccc(CO)cc2
OpenEye OEToolkits 2.0.7	CCN1CCN(CC1)S(=O)(=O)c2ccc(cc2)CO

Name:

[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]methanol

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).