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BioLiP

PDB CCD ID: 6LV
Number of entries in BioLiP: 1
Chemical formula: C18 H17 N5 O2
InChI: InChI=1S/C18H17N5O2/c1-24-12-7-11(8-13(10-12)25-2)9-16-20-15-6-4-3-5-14(15)17-21-18(19)22-23(16)17/h3-8,10H,9H2,1-2H3,(H2,19,22)
InChIKey: OOUWYRBLMZEUGI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(cc(c1)OC)Cc2nc3ccccc3c4n2nc(n4)N
CACTVS 3.385COc1cc(Cc2nc3ccccc3c4nc(N)nn24)cc(OC)c1
ACDLabs 12.01n1c(n3nc(nc3c2c1cccc2)N)Cc4cc(OC)cc(OC)c4
Name:5-(3,5-dimethoxybenzyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine
ChEMBL: CHEMBL3309981
ZINC: ZINC000098208551
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)(download the PDF file).
  • 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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