BioLiP

PDB

BioLiP

PDB CCD ID:

55U

Number of entries in BioLiP:

Chemical formula:

C19 H23 N5

InChI:

InChI=1S/C19H23N5/c1-24(2)15-8-6-14(7-9-15)17-13-18-16(5-3-11-21-18)19(23-17)22-12-4-10-20/h3,5-9,11,13H,4,10,12,20H2,1-2H3,(H,22,23)

InChIKey:

RIWJHDIYQSQOAT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CN(C)c1ccc(cc1)c2cc3c(cccn3)c(n2)NCCCN
CACTVS 3.385	CN(C)c1ccc(cc1)c2cc3ncccc3c(NCCCN)n2
ACDLabs 12.01	c3(c1ccc(N(C)C)cc1)cc2c(cccn2)c(n3)NCCCN

Name:

N-{7-[4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl}propane-1,3-diamine

ChEMBL:

CHEMBL30678

ZINC:

ZINC000003816697

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).