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BioLiP Library

PDB CCD ID: 7G9
Number of entries in BioLiP: 3
Chemical formula: C22 H24 F N5 O3
InChI: InChI=1S/C22H24FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h4-10,13-14H,3,11-12H2,1-2H3,(H,25,29)(H2,24,26,27,28)
InChIKey: PGJVJMYAHWTULI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3)OCCOC)F
Name:~{N}-[3-[[5-fluoranyl-2-[[4-(2-methoxyethoxy)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propanamide
ZINC: ZINC000621431573
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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