BioLiP

PDB

BioLiP

PDB CCD ID:

O22

Number of entries in BioLiP:

Chemical formula:

C15 H15 N5 O2

InChI:

InChI=1S/C15H15N5O2/c1-2-22-15-11(8-16)12(17)7-13(20-15)19-10-5-3-9(4-6-10)14(18)21/h3-7H,2H2,1H3,(H2,18,21)(H3,17,19,20)

InChIKey:

JUNWGTQNFTURHK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCOc1c(c(cc(n1)Nc2ccc(cc2)C(=O)N)N)C#N
CACTVS 3.370	CCOc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N
ACDLabs 12.01	O=C(N)c1ccc(cc1)Nc2nc(OCC)c(C#N)c(c2)N

Name:

4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide

ChEMBL:

CHEMBL2089254

ZINC:

ZINC000084689621

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).