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BioLiP

PDB CCD ID: Q7X
Number of entries in BioLiP: 5
Chemical formula: C11 H12 F N O2
InChI: InChI=1S/C11H12FNO2/c1-7-6-13(8(2)14)10-5-3-4-9(12)11(10)15-7/h3-5,7H,6H2,1-2H3
InChIKey: QFYVKVSXHXQAQZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CN(C(C)=O)c2cccc(F)c2O1
OpenEye OEToolkits 2.0.7CC1CN(c2cccc(c2O1)F)C(=O)C
CACTVS 3.385C[C@H]1CN(C(C)=O)c2cccc(F)c2O1
OpenEye OEToolkits 2.0.7C[C@H]1CN(c2cccc(c2O1)F)C(=O)C
ACDLabs 12.01CC(=O)N1CC(C)Oc2c(F)cccc21
Name:1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-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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