BioLiP

PDB

BioLiP

PDB CCD ID:

CWW

Number of entries in BioLiP:

Chemical formula:

C17 H16 Br N7 O2

InChI:

InChI=1S/C17H16BrN7O2/c1-2-20-17(27)24-15-6-14(25-10-11(18)7-22-25)13(9-21-15)16(26)23-12-4-3-5-19-8-12/h3-10H,2H2,1H3,(H,23,26)(H2,20,21,24,27)

InChIKey:

MHDUFODFABPRAE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNC(=O)Nc1cc(n2cc(Br)cn2)c(cn1)C(=O)Nc3cccnc3
OpenEye OEToolkits 2.0.6	CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)n3cc(cn3)Br

Name:

4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide

ChEMBL:

CHEMBL4449908

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).