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BioLiP

PDB CCD ID: 6K0
Number of entries in BioLiP: 1
Chemical formula: C22 H19 F2 N7 O2
InChI: InChI=1S/C22H19F2N7O2/c1-11(2)31-9-14(18-20(25)27-10-28-21(18)31)19(32)12-5-6-26-17(7-12)30-22(33)29-16-4-3-13(23)8-15(16)24/h3-11H,1-2H3,(H2,25,27,28)(H2,26,29,30,33)
InChIKey: RPNUUULYRBUSBJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)n1cc(c2c1ncnc2N)C(=O)c3ccnc(c3)NC(=O)Nc4ccc(cc4F)F
CACTVS 3.385CC(C)n1cc(C(=O)c2ccnc(NC(=O)Nc3ccc(F)cc3F)c2)c4c(N)ncnc14
ACDLabs 12.01c1n(C(C)C)c4c(c1C(c3ccnc(NC(Nc2c(cc(cc2)F)F)=O)c3)=O)c(N)ncn4
Name:N-{4-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-2-yl}-N'-(2,4-difluorophenyl)urea
ChEMBL: CHEMBL4744936
ZINC: ZINC000147151495
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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