BioLiP

PDB

BioLiP

PDB CCD ID:

YU2

Number of entries in BioLiP:

Chemical formula:

C19 H16 Br N3 O4

InChI:

InChI=1S/C19H16BrN3O4/c1-23-16(19(26)27)9-15(22-23)12-4-2-3-11(7-12)10-21-18(25)14-8-13(20)5-6-17(14)24/h2-9,24H,10H2,1H3,(H,21,25)(H,26,27)

InChIKey:

JYLMGLYHQIVVHF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c(cc(n1)c2cccc(c2)CNC(=O)c3cc(ccc3O)Br)C(=O)O
CACTVS 3.385	Cn1nc(cc1C(O)=O)c2cccc(CNC(=O)c3cc(Br)ccc3O)c2
ACDLabs 12.01	Cn1nc(cc1C(=O)O)c1cc(CNC(=O)c2cc(Br)ccc2O)ccc1

Name:

(3P)-3-{3-[(5-bromo-2-hydroxybenzamido)methyl]phenyl}-1-methyl-1H-pyrazole-5-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).