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BioLiP

PDB CCD ID: 3WR
Number of entries in BioLiP: 1
Chemical formula: C21 H14 F4 N6 O2
InChI: InChI=1S/C21H14F4N6O2/c22-14-6-1-11(21(23,24)25)9-15(14)30-20(33)29-12-2-4-13(5-3-12)31-8-7-16(32)17-18(26)27-10-28-19(17)31/h1-10H,(H2,26,27,28)(H2,29,30,33)
InChIKey: OWKPAZCWJGPSQU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1NC(=O)Nc2cc(ccc2F)C(F)(F)F)N3C=CC(=O)c4c3ncnc4N
ACDLabs 12.01FC(F)(F)c1cc(c(F)cc1)NC(=O)Nc2ccc(cc2)N4c3ncnc(c3C(=O)C=C4)N
CACTVS 3.385Nc1ncnc2N(C=CC(=O)c12)c3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3
Name:1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
ZINC: ZINC000136599132
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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