BioLiP

PDB

BioLiP

PDB CCD ID:

5SC

Number of entries in BioLiP:

Chemical formula:

C19 H16 Br N5 O

InChI:

InChI=1S/C19H16BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-9,11-12,21H,10H2,1H3

InChIKey:

DXUJQXZHHGJMFM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccccc1c2cc(n3c(n2)c(cn3)Br)NCc4ccc[n+](c4)[O-]
ACDLabs 10.04	[O-][n+]1cccc(c1)CNc2cc(nc3c(Br)cnn23)c4ccccc4C
CACTVS 3.341	Cc1ccccc1c2cc(NCc3ccc[n+]([O-])c3)n4ncc(Br)c4n2

Name:

3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide

ChEMBL:

CHEMBL249334

DrugBank:

DB07179

ZINC:

ZINC000024931709

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).