BioLiP

PDB

BioLiP

PDB CCD ID:

YQQ

Number of entries in BioLiP:

Chemical formula:

C19 H16 Br N3 O4 S

InChI:

InChI=1S/C19H16BrN3O4S/c20-12-4-5-16(24)15(7-12)18(27)21-9-11-2-1-3-13(6-11)22-19-23-14(10-28-19)8-17(25)26/h1-7,10,24H,8-9H2,(H,21,27)(H,22,23)(H,25,26)

InChIKey:

CANFWKOSIVKKCK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Brc1cc(c(O)cc1)C(=O)NCc1cc(ccc1)Nc1nc(cs1)CC(=O)O
CACTVS 3.385	OC(=O)Cc1csc(Nc2cccc(CNC(=O)c3cc(Br)ccc3O)c2)n1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Nc2nc(cs2)CC(=O)O)CNC(=O)c3cc(ccc3O)Br

Name:

(2-{3-[(5-bromo-2-hydroxybenzamido)methyl]anilino}-1,3-thiazol-4-yl)acetic 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).