BioLiP

PDB

BioLiP

PDB CCD ID:

LUW

Number of entries in BioLiP:

Chemical formula:

C21 H17 N5 O3

InChI:

InChI=1S/C21H17N5O3/c27-19(18-14-23-21(25-20(18)28)26-12-4-11-24-26)22-13-15-7-9-17(10-8-15)29-16-5-2-1-3-6-16/h1-12,14H,13H2,(H,22,27)(H,23,25,28)

InChIKey:

WBANHLSPTRNPCR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1nc(ncc1C(=O)NCc2ccc(Oc3ccccc3)cc2)n4cccn4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Oc2ccc(cc2)CNC(=O)c3cnc(nc3O)n4cccn4

Name:

4-oxidanyl-~{N}-[(4-phenoxyphenyl)methyl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide

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).