BioLiP

PDB

BioLiP

PDB CCD ID:

CT6

Number of entries in BioLiP:

Chemical formula:

C18 H14 Br N5

InChI:

InChI=1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1

InChIKey:

WSIQKQLAGWVKSL-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(cc(c1)Br)c2cc(n3c(n2)ccn3)NCc4ccncc4
CACTVS 3.385	Brc1cccc(c1)c2cc(NCc3ccncc3)n4nccc4n2
ACDLabs 10.04	Brc4cccc(c1nc3[n+](c(c1)NCc2ccncc2)ncc3)c4

Name:

(5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE

DrugBank:

DB07595

ZINC:

ZINC000016052798

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).