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BioLiP

PDB CCD ID: E46
Number of entries in BioLiP: 1
Chemical formula: C18 H19 F3 N6 O
InChI: InChI=1S/C18H19F3N6O/c19-18(20,21)28-14-3-1-2-13(10-14)27-17-15(25-26-27)4-5-16(24-17)23-11-12-6-8-22-9-7-12/h1-5,10,12,22H,6-9,11H2,(H,23,24)
InChIKey: OZAALIWIRMBCOR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)Oc1cccc(c1)n2nnc3ccc(NCC4CCNCC4)nc23
ACDLabs 12.01FC(F)(F)Oc1cccc(c1)n3nnc2ccc(nc23)NCC4CCNCC4
OpenEye OEToolkits 1.9.2c1cc(cc(c1)OC(F)(F)F)n2c3c(ccc(n3)NCC4CCNCC4)nn2
Name:N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-b]pyridin-5-amine
ChEMBL: CHEMBL1952113
ZINC: ZINC000073293825
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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