BioLiP

PDB

BioLiP

PDB CCD ID:

A1BY2

Number of entries in BioLiP:

Chemical formula:

C18 H11 Br N2 O2

InChI:

InChI=1S/C18H11BrN2O2/c19-11-5-6-15-13(7-11)17(22)16(18(23)21-15)14-9-20-8-10-3-1-2-4-12(10)14/h1-9H,(H2,21,22,23)

InChIKey:

JGLHSEXDGKIYJL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Brc1ccc2NC(O)=C(C(=O)c2c1)c1cncc2ccccc21
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)cncc2C3=C(Nc4ccc(cc4C3=O)Br)O
CACTVS 3.385	OC1=C(C(=O)c2cc(Br)ccc2N1)c3cncc4ccccc34

Name:

(3P)-6-bromo-2-hydroxy-3-(isoquinolin-4-yl)quinolin-4(1H)-one

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).