BioLiP

PDB

BioLiP

PDB CCD ID:

79O

Number of entries in BioLiP:

Chemical formula:

C16 H8 Br Cl N2 O2

InChI:

InChI=1S/C16H8BrClN2O2/c17-8-5-6-12-10(7-8)13-14(22-12)16(21)20-15(19-13)9-3-1-2-4-11(9)18/h1-7H,(H,19,20,21)

InChIKey:

UGRPNQCFWPYERM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc4ccccc4C2=Nc1c3c(oc1C(=O)N2)ccc(Br)c3
CACTVS 3.385	Clc1ccccc1C2=Nc3c(oc4ccc(Br)cc34)C(=O)N2
OpenEye OEToolkits 1.9.2	c1ccc(c(c1)C2=Nc3c4cc(ccc4oc3C(=O)N2)Br)Cl

Name:

8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one

ChEMBL:

CHEMBL2035603

ZINC:

ZINC000084714635

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).