BioLiP

PDB

BioLiP

PDB CCD ID:

CVP

Number of entries in BioLiP:

Chemical formula:

C26 H30 N6 O2

InChI:

InChI=1S/C26H30N6O2/c33-25(23-7-3-21(4-8-23)19-32-14-12-27-13-15-32)29-17-20-5-9-24(10-6-20)31-26(34)30-18-22-2-1-11-28-16-22/h1-11,16,27H,12-15,17-19H2,(H,29,33)(H2,30,31,34)

InChIKey:

UPQVXXVUUYBILK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cnc1)CNC(=O)Nc2ccc(cc2)CNC(=O)c3ccc(cc3)CN4CCNCC4
ACDLabs 12.01	c1(ccc(cc1)CNC(c3ccc(CN2CCNCC2)cc3)=O)NC(=O)NCc4cnccc4
CACTVS 3.385	O=C(NCc1cccnc1)Nc2ccc(CNC(=O)c3ccc(CN4CCNCC4)cc3)cc2

Name:

4-[(piperazin-1-yl)methyl]-N-{[4-({[(pyridin-3-yl)methyl]carbamoyl}amino)phenyl]methyl}benzamide

ChEMBL:

CHEMBL4209227

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).