BioLiP

PDB

BioLiP

PDB CCD ID:

UOM

Number of entries in BioLiP:

Chemical formula:

C21 H24 N4 O

InChI:

InChI=1S/C21H24N4O/c1-16(2)19-6-3-17(4-7-19)13-21(26)25-11-9-24(10-12-25)20-8-5-18(14-22)15-23-20/h3-8,15-16H,9-13H2,1-2H3

InChIKey:

KJRSRHAWEMYUSP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(cn3)C#N)cc1
ACDLabs 12.01	CC(C)c1ccc(cc1)CC(=O)N3CCN(c2ccc(cn2)C#N)CC3
OpenEye OEToolkits 2.0.7	CC(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(cn3)C#N

Name:

6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile

ChEMBL:

CHEMBL5078248

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).