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BioLiP

PDB CCD ID: LO6
Number of entries in BioLiP: 1
Chemical formula: C9 H15 F2 N O3
InChI: InChI=1S/C9H15F2NO3/c1-6-3-12(4-7(2)15-6)8(13)5-14-9(10)11/h6-7,9H,3-5H2,1-2H3/t6-,7+
InChIKey: KVTKFHLTYQIGCM-KNVOCYPGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CN(CC(O1)C)C(=O)COC(F)F
CACTVS 3.385C[CH]1CN(C[CH](C)O1)C(=O)COC(F)F
ACDLabs 12.01O=C(COC(F)F)N1CC(C)OC(C)C1
OpenEye OEToolkits 2.0.7C[C@@H]1CN(C[C@@H](O1)C)C(=O)COC(F)F
CACTVS 3.385C[C@@H]1CN(C[C@H](C)O1)C(=O)COC(F)F
Name:2-(difluoromethoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
ZINC: ZINC000334254755
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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