BioLiP

PDB

BioLiP

PDB CCD ID:

4VR

Number of entries in BioLiP:

Chemical formula:

C15 H16 Br N5 O

InChI:

InChI=1S/C15H16BrN5O/c1-2-3-12-8-13(22)21-15(18-12)19-14(20-21)17-9-10-4-6-11(16)7-5-10/h4-8H,2-3,9H2,1H3,(H2,17,18,19,20)

InChIKey:

XWQCDOISHBZRCV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCC1=CC(=O)n2nc(NCc3ccc(Br)cc3)nc2N1
ACDLabs 12.01	CCCC3=CC(=O)n2nc(NCc1ccc(cc1)Br)nc2N3
OpenEye OEToolkits 1.9.2	CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3)Br)N1

Name:

2-[(4-bromobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

ChEMBL:

CHEMBL3617092

ZINC:

ZINC000101644511

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).