BioLiP

PDB

BioLiP

PDB CCD ID:

8EK

Number of entries in BioLiP:

Chemical formula:

C18 H13 N3 O3 S2

InChI:

InChI=1S/C18H13N3O3S2/c19-9-13-16(14-5-2-6-25-14)20-18(21-17(13)24)26-10-12-4-1-3-11(7-12)8-15(22)23/h1-7H,8,10H2,(H,22,23)(H,20,21,24)

InChIKey:

RJQYGCGMQYVVIB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)CSC2=NC(=C(C(=O)N2)C#N)c3cccs3)CC(=O)O
CACTVS 3.385	OC(=O)Cc1cccc(CSC2=NC(=C(C#N)C(=O)N2)c3sccc3)c1

Name:

2-[3-[(5-cyano-6-oxidanylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]ethanoic acid

ChEMBL:

CHEMBL4071212

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).