BioLiP

PDB

BioLiP

PDB CCD ID:

GYY

Number of entries in BioLiP:

Chemical formula:

C22 H34 N4 O

InChI:

InChI=1S/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)

InChIKey:

ZUINPPQIQARTKX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1cc2ccccc2c(c1)CC(=O)NCCCNCCCCNCCCN
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)cccc2CC(=O)NCCCNCCCCNCCCN
CACTVS 3.385	NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12

Name:

N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-(naphthalen-1-yl)acetamide

ChEMBL:

CHEMBL25101

ZINC:

ZINC000004654875

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).