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BioLiP

PDB CCD ID: A1IZ9
Number of entries in BioLiP: 2
Chemical formula: C23 H18 F2 N6 O
InChI: InChI=1S/C23H18F2N6O/c1-2-22(32)30-11-19-20(12-30)31(21-7-8-26-13-28-21)23(29-19)18-9-15(17(25)10-27-18)14-5-3-4-6-16(14)24/h3-10,13H,2,11-12H2,1H3
InChIKey: PGZOHCVGSDIBJR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1Cc2c(n(c(n2)c3cc(c(cn3)F)c4ccccc4F)c5ccncn5)C1
CACTVS 3.385CCC(=O)N1Cc2nc(n(c2C1)c3ccncn3)c4cc(c(F)cn4)c5ccccc5F
Name:1-[2-[5-fluoranyl-4-(2-fluorophenyl)pyridin-2-yl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-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).
  • 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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