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BioLiP

PDB CCD ID: F47
Number of entries in BioLiP: 1
Chemical formula: C17 H12 F N5 O
InChI: InChI=1S/C17H12FN5O/c18-13-5-3-12(4-6-13)15-10-19-17-21-20-16(23(17)22-15)9-11-1-7-14(24)8-2-11/h1-8,10,24H,9H2
InChIKey: NBRHZLRAQNRJSZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1Cc2nnc3n2nc(cn3)c4ccc(cc4)F)O
ACDLabs 12.01Fc4ccc(c1nn2c(nnc2nc1)Cc3ccc(O)cc3)cc4
CACTVS 3.385Oc1ccc(Cc2nnc3ncc(nn23)c4ccc(F)cc4)cc1
Name:4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol
ChEMBL: CHEMBL2170957
ZINC: ZINC000006745205
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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