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BioLiP

PDB CCD ID: XHV
Number of entries in BioLiP: 4
Chemical formula: C24 H24 F N5 O
InChI: InChI=1S/C24H24FN5O/c1-28-10-12-29(13-11-28)18-6-8-19(9-7-18)30-22-14-21(26-15-17(22)16-27-30)24-20(25)4-3-5-23(24)31-2/h3-9,14-16H,10-13H2,1-2H3
InChIKey: AKYAXKVIYVHHNH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(cc2)n3c4cc(ncc4cn3)c5c(cccc5F)OC
ACDLabs 12.01CN1CCN(CC1)c2ccc(cc2)n3c5c(cn3)cnc(c4c(cccc4F)OC)c5
CACTVS 3.385COc1cccc(F)c1c2cc3n(ncc3cn2)c4ccc(cc4)N5CCN(C)CC5
Name:6-(2-fluoro-6-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridine
ChEMBL: CHEMBL4779011
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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