BioLiP

PDB

BioLiP

PDB CCD ID:

328

Number of entries in BioLiP:

Chemical formula:

C19 H20 N4 O2

InChI:

InChI=1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)

InChIKey:

SZUVGMCKKLJAFX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1ccnc(c1)NC2CCN(CC2)C(=O)c3ccc(cc3)C#N
ACDLabs 10.04	O=C(c1ccc(C#N)cc1)N3CCC(Nc2nccc(OC)c2)CC3
CACTVS 3.341	COc1ccnc(NC2CCN(CC2)C(=O)c3ccc(cc3)C#N)c1

Name:

4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile

ChEMBL:

CHEMBL114500

DrugBank:

DB07002

ZINC:

ZINC000003820258

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).