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BioLiP

PDB CCD ID: 501
Number of entries in BioLiP: 1
Chemical formula: C17 H21 Cl N6
InChI: InChI=1S/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)
InChIKey: ZTYBIJUAAWLJNU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCNc1cc(C)nc2nc(Nc3cc(Cl)ccc3C)nn12
OpenEye OEToolkits 1.5.0CCCCNc1cc(nc2n1nc(n2)Nc3cc(ccc3C)Cl)C
ACDLabs 10.04Clc1cc(c(cc1)C)Nc2nc3nc(cc(n3n2)NCCCC)C
Name:N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE
ChEMBL: CHEMBL380589
DrugBank: DB07128
ZINC: ZINC000028528950
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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