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BioLiP

PDB CCD ID: XIR
Number of entries in BioLiP: 2
Chemical formula: C23 H24 F N7
InChI: InChI=1S/C23H24FN7/c1-15-27-20-5-4-19(16-7-8-26-22(25)13-16)28-23(20)31(15)17-3-6-21(18(24)14-17)30-11-9-29(2)10-12-30/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26)
InChIKey: HGZWGWAZKLVNRM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CN1CCN(CC1)c1ccc(cc1F)n1c2nc(ccc2nc1C)c1ccnc(N)c1
OpenEye OEToolkits 2.0.7Cc1nc2ccc(nc2n1c3ccc(c(c3)F)N4CCN(CC4)C)c5ccnc(c5)N
CACTVS 3.385CN1CCN(CC1)c2ccc(cc2F)n3c(C)nc4ccc(nc34)c5ccnc(N)c5
Name:(4P)-4-{(3M)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-3H-imidazo[4,5-b]pyridin-5-yl}pyridin-2-amine
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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