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BioLiP

PDB CCD ID: 6DZ
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385CN1CCN(CCNc2nc(N)n3nc(nc3n2)c4occc4)CC1
ACDLabs 12.01n1c(nn3c1nc(NCCN2CCN(C)CC2)nc3N)c4ccco4
OpenEye OEToolkits 2.0.4CN1CCN(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, Peter L 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).

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