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BioLiP

PDB CCD ID: WFF
Number of entries in BioLiP: 1
Chemical formula: C18 H11 F2 N O4
InChI: InChI=1S/C18H11F2NO4/c19-10-2-3-11(13(20)6-10)17-12(7-25-18(17)23)9-1-4-15-14(5-9)21-16(22)8-24-15/h1-6H,7-8H2,(H,21,22)
InChIKey: YDHMBCOVDPWSQA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(c(F)c1)C2=C(COC2=O)c3ccc4OCC(=O)Nc4c3
OpenEye OEToolkits 1.7.6c1cc2c(cc1C3=C(C(=O)OC3)c4ccc(cc4F)F)NC(=O)CO2
ACDLabs 12.01Fc4ccc(C=3C(=O)OCC=3c2cc1NC(=O)COc1cc2)c(F)c4
Name:6-[4-(2,4-difluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one
ChEMBL: CHEMBL2419303
ZINC: ZINC000095920792
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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