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BioLiP

PDB CCD ID: JLX
Number of entries in BioLiP: 2
Chemical formula: C16 H13 F3 N6
InChI: InChI=1S/C16H13F3N6/c17-16(18,19)15-23-22-14-6-5-13(24-25(14)15)20-8-7-10-9-21-12-4-2-1-3-11(10)12/h1-6,9,21H,7-8H2,(H,20,24)
InChIKey: FZKFDCYCUKXFBX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CCNc3ccc4nnc(n4n3)C(F)(F)F
CACTVS 3.385FC(F)(F)c1nnc2ccc(NCCc3c[nH]c4ccccc34)nn12
Name:N-[2-(1H-indol-3-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
ChEMBL: CHEMBL1802612
ZINC: ZINC000009451208
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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