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BioLiP

PDB CCD ID: OU3
Number of entries in BioLiP: 1
Chemical formula: C19 H19 F N2 O4
InChI: InChI=1S/C19H19FN2O4/c1-9(2)6-15-21-13-8-14(23)17(24)18(25)16(13)19(26)22(15)11-4-5-12(20)10(3)7-11/h4-5,7-9,23-25H,6H2,1-3H3
InChIKey: FZPIZTYHLRGZPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CC1=Nc2cc(O)c(O)c(O)c2C(=O)N1c3ccc(F)c(C)c3
OpenEye OEToolkits 2.0.7Cc1cc(ccc1F)N2C(=Nc3cc(c(c(c3C2=O)O)O)O)CC(C)C
Name:3-(4-fluoranyl-3-methyl-phenyl)-2-(2-methylpropyl)-5,6,7-tris(oxidanyl)quinazolin-4-one
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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