BioLiP

PDB

BioLiP

PDB CCD ID:

JL4

Number of entries in BioLiP:

Chemical formula:

C9 H7 N O2 S2

InChI:

InChI=1S/C9H7NO2S2/c1-5-10-6(4-13-5)7-2-3-8(14-7)9(11)12/h2-4H,1H3,(H,11,12)

InChIKey:

AEDWMWQOFJYAGN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1nc(cs1)c2ccc(s2)C(=O)O
CACTVS 3.385	Cc1scc(n1)c2sc(cc2)C(O)=O
ACDLabs 12.01	c2(ccc(c1nc(C)sc1)s2)C(=O)O

Name:

5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid

ZINC:

ZINC000000158867

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).