BioLiP

PDB

BioLiP

PDB CCD ID:

A1BXJ

Number of entries in BioLiP:

Chemical formula:

C13 H11 N3 O2

InChI:

InChI=1S/C13H11N3O2/c1-2-18-13(17)10-7-16-12-8(6-14)4-3-5-9(12)11(10)15/h3-5,7H,2H2,1H3,(H2,15,16)

InChIKey:

QGBFHTFGHPLYKS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	CCOC(=O)c1cnc2c(cccc2c1N)C#N
ACDLabs 14.52	O=C(OCC)c1cnc2c(cccc2c1N)C#N

Name:

ethyl 4-amino-8-cyanoquinoline-3-carboxylate

ChEMBL:

CHEMBL5607924

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).