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BioLiP

PDB CCD ID: 7JD
Number of entries in BioLiP: 2
Chemical formula: C14 H9 F N2 O2
InChI: InChI=1S/C14H9FN2O2/c15-10-3-1-8(2-4-10)9-5-11-13(12(18)6-9)16-7-17-14(11)19/h1-7,18H,(H,16,17,19)
InChIKey: MVFBYXBGOWGDLX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cc(cc2C(=O)NC=Nc12)c3ccc(F)cc3
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3c(c(c2)O)N=CNC3=O)F
Name:6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one;
6-(4-fluorophenyl)-8-hydroxy-3H-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).
  • 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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