BioLiP

PDB

BioLiP

PDB CCD ID:

QM2

Number of entries in BioLiP:

Chemical formula:

C17 H14 N2 O2 S2

InChI:

InChI=1S/C17H14N2O2S2/c20-15(21)8-22-17-16-13(18-9-19-17)7-14(23-16)12-5-3-11(4-6-12)10-1-2-10/h3-7,9-10H,1-2,8H2,(H,20,21)

InChIKey:

RUYKWEJPYZQKSG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2cc3c(s2)c(ncn3)SCC(=O)O)C4CC4
CACTVS 3.385	OC(=O)CSc1ncnc2cc(sc12)c3ccc(cc3)C4CC4

Name:

2-[6-(4-cyclopropylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid

ChEMBL:

CHEMBL4739879

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).