BioLiP

PDB

BioLiP

PDB CCD ID:

BKI

Number of entries in BioLiP:

Chemical formula:

C18 H12 Br N3 O

InChI:

InChI=1S/C18H12BrN3O/c19-13-8-6-12(7-9-13)15-10-22(14-4-2-1-3-5-14)17-16(15)18(23)21-11-20-17/h1-11H,(H,20,21,23)

InChIKey:

CPYVKWBLVMVKFH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Brc4ccc(c1cn(c2N=CNC(=O)c12)c3ccccc3)cc4
OpenEye OEToolkits 1.7.6	c1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccc(cc4)Br
CACTVS 3.385	Brc1ccc(cc1)c2cn(c3ccccc3)c4N=CNC(=O)c24

Name:

5-(4-bromophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

ZINC:

ZINC000263620319

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).