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BioLiP Library

PDB CCD ID: XSD
Number of entries in BioLiP: 4
Chemical formula: C22 H19 N7 O
InChI: InChI=1S/C22H19N7O/c23-20-11-17(21-22(25-20)27-28-26-21)9-16-12-24-29(14-16)13-15-5-4-8-19(10-15)30-18-6-2-1-3-7-18/h1-8,10-12,14H,9,13H2,(H3,23,25,26,27,28)
InChIKey: JLZLPZCRVBHNED-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2cccc(c2)Cn3cc(cn3)Cc4cc(nc5c4nn[nH]5)N
ACDLabs 12.01c1(cc(ccc1)Cn4ncc(Cc2cc(N)nc3c2nnn3)c4)Oc5ccccc5
CACTVS 3.385Nc1cc(Cc2cnn(Cc3cccc(Oc4ccccc4)c3)c2)c5nn[nH]c5n1
Name:7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
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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