BioLiP

PDB

BioLiP

PDB CCD ID:

5I6

Number of entries in BioLiP:

Chemical formula:

C15 H16 N2 O3 S

InChI:

InChI=1S/C15H16N2O3S/c1-2-3-8-20-11-6-4-10(5-7-11)9-12-13(14(18)19)17-15(16)21-12/h2,4-7H,1,3,8-9H2,(H2,16,17)(H,18,19)

InChIKey:

ALYKRFVTKKHDOO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C=CCCOc1ccc(cc1)Cc2c(nc(s2)N)C(=O)O
CACTVS 3.385	Nc1sc(Cc2ccc(OCCC=C)cc2)c(n1)C(O)=O

Name:

2-azanyl-5-[(4-but-3-enoxyphenyl)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).