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BioLiP

PDB CCD ID: T06
Number of entries in BioLiP: 1
Chemical formula: C20 H22 F N3 O2
InChI: InChI=1S/C20H22FN3O2/c1-4-12(5-2)18-17-16(20(25)26)11-14(6-3)22-19(17)24(23-18)15-9-7-13(21)8-10-15/h7-12H,4-6H2,1-3H3,(H,25,26)
InChIKey: IJUSQKANLCHLHY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CC)cc(C(O)=O)c13
OpenEye OEToolkits 2.0.7CCc1cc(c2c(nn(c2n1)c3ccc(cc3)F)C(CC)CC)C(=O)O
Name:6-ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
ChEMBL: CHEMBL4440299
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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