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BioLiP Library

PDB CCD ID: VX2
Number of entries in BioLiP: 1
Chemical formula: C18 H18 F3 N5
InChI: InChI=1S/C18H18F3N5/c19-18(20,21)13-6-4-5-12(11-13)17-24-23-16-10-9-15(25-26(16)17)22-14-7-2-1-3-8-14/h4-6,9-11,14H,1-3,7-8H2,(H,22,25)
InChIKey: XYYDXQCAYXOGQT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(F)(F)F)c2nnc3n2nc(cc3)NC4CCCCC4
ACDLabs 10.04FC(F)(F)c4cccc(c2nnc1ccc(nn12)NC3CCCCC3)c4
CACTVS 3.341FC(F)(F)c1cccc(c1)c2nnc3ccc(NC4CCCCC4)nn23
Name:N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
ChEMBL: CHEMBL494360
DrugBank: DB08708
ZINC: ZINC000016052733
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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