BioLiP

PDB

BioLiP

PDB CCD ID:

Q9O

Number of entries in BioLiP:

Chemical formula:

C15 H17 N O2 S

InChI:

InChI=1S/C15H17NO2S/c1-16(2)10-11-5-3-4-6-14(11)19-15-8-7-12(17)9-13(15)18/h3-9,17-18H,10H2,1-2H3

InChIKey:

XGVORBBXGSPMOG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)Cc1ccccc1Sc2ccc(cc2O)O
CACTVS 3.385	CN(C)Cc1ccccc1Sc2ccc(O)cc2O

Name:

4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol

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).