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BioLiP

PDB CCD ID: 7G8
Number of entries in BioLiP: 1
Chemical formula: C26 H24 F N7 O3
InChI: InChI=1S/C26H24FN7O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2/h4-15H,3H2,1-2H3,(H,28,36)(H,31,35)(H2,30,32,33,34)
InChIKey: JTYHXYSMSXOMLI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3)Oc4ccnc(c4)C(=O)NC)F
CACTVS 3.385CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(c4)C(=O)NC)cc3)ncc2F)c1
Name:4-[4-[[5-fluoranyl-4-[[3-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]phenoxy]-~{N}-methyl-pyridine-2-carboxamide
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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