BioLiP

PDB

BioLiP

PDB CCD ID:

TEI

Number of entries in BioLiP:

Chemical formula:

C16 H16 N2 O3 S

InChI:

InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)

InChIKey:

BQSJTQLCZDPROO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=O)O
CACTVS 3.341	CC(C)COc1ccc(cc1C#N)c2sc(C(O)=O)c(C)n2
ACDLabs 10.04	N#Cc1c(OCC(C)C)ccc(c1)c2nc(c(s2)C(=O)O)C

Name:

2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARBOXYLIC ACID

ChEMBL:

CHEMBL1164729

DrugBank:

DB04854

ZINC:

ZINC000000005423

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).