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BioLiP

PDB CCD ID: JXS
Number of entries in BioLiP: 6
Chemical formula: C16 H15 N7 O
InChI: InChI=1S/C16H15N7O/c1-23-6-5-12(21-23)11-4-2-3-10(7-11)9-24-13-8-14(17)18-16-15(13)19-22-20-16/h2-8H,9H2,1H3,(H3,17,18,19,20,22)
InChIKey: WGMJNFFLMIILAZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3c(COc2cc(nc1nnnc12)N)cccc3c4ccn(C)n4
CACTVS 3.385Cn1ccc(n1)c2cccc(COc3cc(N)nc4nn[nH]c34)c2
OpenEye OEToolkits 2.0.6Cn1ccc(n1)c2cccc(c2)COc3cc(nc4c3[nH]nn4)N
Name:7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
ChEMBL: CHEMBL4443052
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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