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BioLiP

PDB CCD ID: 7JJ
Number of entries in BioLiP: 3
Chemical formula: C14 H8 Cl F N2 O2
InChI: InChI=1S/C14H8ClFN2O2/c15-12-9(7-1-3-8(16)4-2-7)5-10(19)13-11(12)14(20)18-6-17-13/h1-6,19H,(H,17,18,20)
InChIKey: ZRBUMFCLSOEMBA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c3c(c2Cl)C(=O)NC=N3)O)F
CACTVS 3.385Oc1cc(c(Cl)c2C(=O)NC=Nc12)c3ccc(F)cc3
Name:5-chloranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one;
5-chloro-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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