BioLiP

PDB

BioLiP

PDB CCD ID:

5A5

Number of entries in BioLiP:

Chemical formula:

C14 H16 N2 O2 S

InChI:

InChI=1S/C14H16N2O2S/c1-8(2)10-5-3-9(4-6-10)7-11-12(13(17)18)16-14(15)19-11/h3-6,8H,7H2,1-2H3,(H2,15,16)(H,17,18)

InChIKey:

XQXGOTVAWGPLTC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1ccc(Cc2sc(N)nc2C(O)=O)cc1
OpenEye OEToolkits 2.0.7	CC(C)c1ccc(cc1)Cc2c(nc(s2)N)C(=O)O

Name:

2-azanyl-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazole-4-carboxylic acid

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).