BioLiP

PDB

BioLiP

PDB CCD ID:

YPU

Number of entries in BioLiP:

Chemical formula:

C18 H15 Br F N3 O2

InChI:

InChI=1S/C18H15BrFN3O2/c1-23-10-13(9-22-23)11-2-4-16(20)12(6-11)8-21-18(25)15-7-14(19)3-5-17(15)24/h2-7,9-10,24H,8H2,1H3,(H,21,25)

InChIKey:

JGBYCTRORHGCLI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(cn1)c2ccc(F)c(CNC(=O)c3cc(Br)ccc3O)c2
ACDLabs 12.01	Cn1cc(cn1)c1cc(CNC(=O)c2cc(Br)ccc2O)c(F)cc1
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2ccc(c(c2)CNC(=O)c3cc(ccc3O)Br)F

Name:

5-bromo-N-{[(5P)-2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}-2-hydroxybenzamide

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).