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BioLiP

PDB CCD ID: 1TR
Number of entries in BioLiP: 1
Chemical formula: C20 H19 F N6
InChI: InChI=1S/C20H19FN6/c1-26(2)12-13-8-10-27-17(11-13)25-18(14-3-5-15(21)6-4-14)19(27)16-7-9-23-20(22)24-16/h3-11H,12H2,1-2H3,(H2,22,23,24)
InChIKey: HEPQZLAAWOEYMZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)Cc1ccn2c(c1)nc(c3ccc(F)cc3)c2c4ccnc(N)n4
OpenEye OEToolkits 1.9.2CN(C)Cc1ccn2c(c1)nc(c2c3ccnc(n3)N)c4ccc(cc4)F
ACDLabs 12.01Fc4ccc(c1nc3cc(ccn3c1c2nc(ncc2)N)CN(C)C)cc4
Name:4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
ChEMBL: CHEMBL425949
ZINC: ZINC000034282056
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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