BioLiP

PDB

BioLiP

PDB CCD ID:

AT6

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O

InChI:

InChI=1S/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21)

InChIKey:

QINCZVSBLITNRD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	N#Cc1ccc(cc1)C(=O)NCCc2nc(N)cc(c2)C
OpenEye OEToolkits 1.5.0	Cc1cc(nc(c1)N)CCNC(=O)c2ccc(cc2)C#N
CACTVS 3.341	Cc1cc(N)nc(CCNC(=O)c2ccc(cc2)C#N)c1

Name:

N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE

ChEMBL:

CHEMBL1221659

DrugBank:

DB07389

ZINC:

ZINC000000008707

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).