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BioLiP

PDB CCD ID: SJS
Number of entries in BioLiP: 1
Chemical formula: C21 H18 F2 N6 O2
InChI: InChI=1S/C21H18F2N6O2/c22-14-2-1-3-15(23)18(14)11-8-13-19(27-28-20(13)24-10-11)16-9-17(31)26-21(25-16)29-6-4-12(30)5-7-29/h1-3,8-10,12,30H,4-7H2,(H,24,27,28)(H,25,26,31)
InChIKey: CAASTELLWPCGBG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)F)c2cc3c([nH]nc3nc2)C4=CC(=O)NC(=N4)N5CCC(CC5)O)F
CACTVS 3.385OC1CCN(CC1)C2=NC(=CC(=O)N2)c3[nH]nc4ncc(cc34)c5c(F)cccc5F
Name:4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{H}-pyrimidin-6-one
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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