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BioLiP

PDB CCD ID: JXP
Number of entries in BioLiP: 1
Chemical formula: C18 H13 Cl F N5 O
InChI: InChI=1S/C18H13ClFN5O/c19-14-5-4-11(10-2-1-3-13(20)7-10)6-12(14)9-26-15-8-16(21)22-18-17(15)23-25-24-18/h1-8H,9H2,(H3,21,22,23,24,25)
InChIKey: ZMHGTFZMJCIDLN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(cccc(c1)F)c2cc(c(cc2)Cl)COc4cc(nc3c4nnn3)N
CACTVS 3.385Nc1cc(OCc2cc(ccc2Cl)c3cccc(F)c3)c4[nH]nnc4n1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)c2ccc(c(c2)COc3cc(nc4c3[nH]nn4)N)Cl
Name:7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
ChEMBL: CHEMBL4582838
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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