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BioLiP

PDB CCD ID: HYZ
Number of entries in BioLiP: 1
Chemical formula: C24 H27 F N8
InChI: InChI=1S/C24H27FN8/c25-19-6-4-5-17(11-19)15-33-22-8-7-20(12-18(22)13-30-33)31-24-21(23(26)27-16-28-24)14-29-32-9-2-1-3-10-32/h4-8,11-13,16,29H,1-3,9-10,14-15H2,(H3,26,27,28,31)
InChIKey: IMHOFYWDXRUQBM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Fc1cccc(c1)Cn3ncc2cc(ccc23)Nc4ncnc(c4CNN5CCCCC5)N
CACTVS 3.341Nc1ncnc(Nc2ccc3n(Cc4cccc(F)c4)ncc3c2)c1CNN5CCCCC5
OpenEye OEToolkits 1.5.0c1cc(cc(c1)F)Cn2c3ccc(cc3cn2)Nc4c(c(ncn4)N)CNN5CCCCC5
Name:N-[1-(3-fluorobenzyl)-1H-indazol-5-yl]-5-[(piperidin-1-ylamino)methyl]pyrimidine-4,6-diamine
ZINC: ZINC000020149032
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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