BioLiP

PDB

BioLiP

PDB CCD ID:

6DZ

Number of entries in BioLiP:

Chemical formula:

C15 H21 N9 O

InChI:

InChI=1S/C15H21N9O/c1-22-6-8-23(9-7-22)5-4-17-14-19-13(16)24-15(20-14)18-12(21-24)11-3-2-10-25-11/h2-3,10H,4-9H2,1H3,(H3,16,17,18,19,20,21)

InChIKey:

NLHRMBTYEDTOKC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CCNc2nc(N)n3nc(nc3n2)c4occc4)CC1
ACDLabs 12.01	n1c(nn3c1nc(NCCN2CCN(C)CC2)nc3N)c4ccco4
OpenEye OEToolkits 2.0.4	CN1CCN(CC1)CCNc2nc(n3c(n2)nc(n3)c4ccco4)N

Name:

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

ChEMBL:

CHEMBL3934661

ZINC:

ZINC000584904751

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).