BioLiP

PDB

BioLiP

PDB CCD ID:

BQU

Number of entries in BioLiP:

Chemical formula:

C19 H18 N2 O3 S

InChI:

InChI=1S/C19H18N2O3S/c20-16-8-6-14(10-13(16)7-9-19(22)23)17-12-25-18(21-17)11-24-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11,20H2,(H,22,23)

InChIKey:

RXPAQUQGUPYCSG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)OCc2nc(cs2)c3ccc(c(c3)CCC(=O)O)N
CACTVS 3.385	Nc1ccc(cc1CCC(O)=O)c2csc(COc3ccccc3)n2

Name:

3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]propanoic 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).