BioLiP

PDB

BioLiP

PDB CCD ID:

A1A5C

Number of entries in BioLiP:

Chemical formula:

C15 H12 N2 O2 S2

InChI:

InChI=1S/C15H12N2O2S2/c1-8-9(2)20-13-12(8)14(17-7-16-13)21-11-6-4-3-5-10(11)15(18)19/h3-7H,1-2H3,(H,18,19)

InChIKey:

TZPXEPYUAQIFRO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(O)c1ccccc1Sc1ncnc2sc(C)c(C)c21
CACTVS 3.385	Cc1sc2ncnc(Sc3ccccc3C(O)=O)c2c1C
OpenEye OEToolkits 3.1.0.0	Cc1c(sc2c1c(ncn2)Sc3ccccc3C(=O)O)C

Name:

2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]benzoic acid

ChEMBL:

CHEMBL1327902

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).