BioLiP

PDB

BioLiP

PDB CCD ID:

A1BY1

Number of entries in BioLiP:

Chemical formula:

C21 H14 Br N3 O2

InChI:

InChI=1S/C21H14BrN3O2/c22-14-6-7-18-16(10-14)20(26)19(21(27)25(18)9-3-8-23)17-12-24-11-13-4-1-2-5-15(13)17/h1-2,4-7,10-12,27H,3,9H2

InChIKey:

XFSOOCWYYCILLD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)cncc2C3=C(N(c4ccc(cc4C3=O)Br)CCC#N)O
CACTVS 3.385	OC1=C(C(=O)c2cc(Br)ccc2N1CCC#N)c3cncc4ccccc34
ACDLabs 14.52	Brc1ccc2c(c1)C(=O)C(=C(O)N2CCC#N)c1cncc2ccccc21

Name:

3-[(3P)-6-bromo-2-hydroxy-3-(isoquinolin-4-yl)-4-oxoquinolin-1(4H)-yl]propanenitrile

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).