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BioLiP Library

PDB CCD ID: 6XE
Number of entries in BioLiP: 1
Chemical formula: C20 H13 F N6
InChI: InChI=1S/C20H13FN6/c21-16-6-4-14(5-7-16)18-12-23-20-25-24-19(27(20)26-18)11-13-3-8-17-15(10-13)2-1-9-22-17/h1-10,12H,11H2
InChIKey: KKIVWQQSFDGQSG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(cc1)c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2
ACDLabs 12.01Fc5ccc(c1nn2c(nnc2nc1)Cc4cc3cccnc3cc4)cc5
OpenEye OEToolkits 1.9.2c1cc2cc(ccc2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)F
Name:6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
ChEMBL: CHEMBL2170967
ZINC: ZINC000095555509
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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