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BioLiP

PDB CCD ID: WFG
Number of entries in BioLiP: 1
Chemical formula: C19 H14 F N O4
InChI: InChI=1S/C19H14FNO4/c1-10-17(12-4-7-15-14(8-12)21-16(22)9-24-15)18(19(23)25-10)11-2-5-13(20)6-3-11/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1
InChIKey: FLUKKJOWQPEDIT-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H]1C(=C(C(=O)O1)c2ccc(cc2)F)c3ccc4c(c3)NC(=O)CO4
OpenEye OEToolkits 1.7.6CC1C(=C(C(=O)O1)c2ccc(cc2)F)c3ccc4c(c3)NC(=O)CO4
ACDLabs 12.01Fc4ccc(C=3C(=O)OC(C=3c2cc1c(OCC(=O)N1)cc2)C)cc4
CACTVS 3.385C[CH]1OC(=O)C(=C1c2ccc3OCC(=O)Nc3c2)c4ccc(F)cc4
CACTVS 3.385C[C@@H]1OC(=O)C(=C1c2ccc3OCC(=O)Nc3c2)c4ccc(F)cc4
Name:6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one
ZINC: ZINC000095920588
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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