BioLiP

PDB

BioLiP

PDB CCD ID:

MH5

Number of entries in BioLiP:

Chemical formula:

C13 H13 N O2 S

InChI:

InChI=1S/C13H13NO2S/c1-9-5-6-12(17-9)8-14-11-4-2-3-10(7-11)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)

InChIKey:

PMNTXRWWXFDZFS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1sc(CNc2cccc(c2)C(O)=O)cc1
OpenEye OEToolkits 2.0.7	Cc1ccc(s1)CNc2cccc(c2)C(=O)O

Name:

3-[(5-methylthiophen-2-yl)methylamino]benzoic acid

ZINC:

ZINC000000502908

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).