BioLiP

PDB

BioLiP

PDB CCD ID:

6DX

Number of entries in BioLiP:

Chemical formula:

C21 H25 N9 O

InChI:

InChI=1S/C21H25N9O/c22-19-25-20(26-21-24-18(27-30(19)21)17-8-4-15-31-17)23-9-5-10-28-11-13-29(14-12-28)16-6-2-1-3-7-16/h1-4,6-8,15H,5,9-14H2,(H3,22,23,24,25,26,27)

InChIKey:

ATLUGIZVRICDDK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nc(NCCCN2CCN(CC2)c3ccccc3)nc4nc(nn14)c5occc5
ACDLabs 12.01	C2N(CCN(c1ccccc1)C2)CCCNc5nc(N)n3c(nc(n3)c4ccco4)n5
OpenEye OEToolkits 2.0.4	c1ccc(cc1)N2CCN(CC2)CCCNc3nc(n4c(n3)nc(n4)c5ccco5)N

Name:

2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

ChEMBL:

CHEMBL187810

ZINC:

ZINC000028390122

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).