data_F56
#

_chem_comp.id                                   F56
_chem_comp.name                                 "3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-oxidanyl-1H-pyridin-2-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H21 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-31
_chem_comp.pdbx_modified_date                   2020-10-09
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       263.332
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    F56
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       7BQK
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
F56  C1   C1   C  0  1  N  N  N  -24.950  30.825  -23.962   3.615  -1.905   0.147  C1   F56   1  
F56  C2   C2   C  0  1  N  N  N  -24.717  32.137  -24.312   4.130  -1.199   1.180  C2   F56   2  
F56  C4   C3   C  0  1  N  N  N  -27.045  32.570  -24.329   2.537   0.517   0.921  C4   F56   3  
F56  C5   C4   C  0  1  N  N  N  -27.297  31.243  -23.969   1.950  -0.180  -0.167  C5   F56   4  
F56  C6   C5   C  0  1  N  N  N  -26.234  30.410  -23.799   2.508  -1.411  -0.559  C6   F56   5  
F56  C7   C6   C  0  1  N  N  N  -28.694  30.611  -23.781   0.834   0.357  -0.850  C7   F56   6  
F56  C8   C7   C  0  1  N  N  S  -30.007  31.327  -24.111   0.169   1.609  -0.340  C8   F56   7  
F56  C9   C8   C  0  1  N  N  N  -31.241  30.581  -23.602  -1.293   1.631  -0.792  C9   F56   8  
F56  C10  C9   C  0  1  N  N  S  -31.354  30.617  -22.075  -2.052   0.486  -0.118  C10  F56   9  
F56  C11  C10  C  0  1  N  N  N  -32.614  29.851  -21.648  -3.473   0.416  -0.681  C11  F56  10  
F56  C12  C11  C  0  1  N  N  N  -32.616  28.434  -22.224  -4.181  -0.785  -0.109  C12  F56  11  
F56  C13  C12  C  0  1  N  N  N  -33.703  27.971  -22.810  -5.328  -0.638   0.507  C13  F56  12  
F56  C14  C13  C  0  1  N  N  N  -33.719  26.556  -23.386  -6.036  -1.840   1.079  C14  F56  13  
F56  C18  C14  C  0  1  N  N  N  -30.101  31.315  -25.631   0.893   2.836  -0.897  C18  F56  14  
F56  C19  C15  C  0  1  N  N  N  -31.438  32.060  -21.592  -2.112   0.731   1.391  C19  F56  15  
F56  N3   N1   N  0  1  N  N  N  -25.764  32.971  -24.495   3.599  -0.010   1.559  N3   F56  16  
F56  O15  O1   O  0  1  N  N  N  -26.481  29.092  -23.449   1.989  -2.103  -1.597  O15  F56  17  
F56  O16  O2   O  0  1  N  N  N  -28.735  29.473  -23.437   0.412  -0.191  -1.848  O16  F56  18  
F56  O17  O3   O  0  1  N  N  N  -27.907  33.372  -24.496   2.076   1.585   1.283  O17  F56  19  
F56  H1   H1   H  0  1  N  N  N  -24.128  30.139  -23.820   4.059  -2.848  -0.137  H1   F56  20  
F56  H2   H2   H  0  1  N  N  N  -23.706  32.496  -24.439   4.982  -1.592   1.715  H2   F56  21  
F56  H4   H4   H  0  1  N  N  N  -29.992  32.359  -23.730   0.212   1.625   0.749  H4   F56  22  
F56  H5   H5   H  0  1  N  N  N  -32.139  31.047  -24.034  -1.746   2.582  -0.511  H5   F56  23  
F56  H6   H6   H  0  1  N  N  N  -31.179  29.532  -23.927  -1.340   1.511  -1.874  H6   F56  24  
F56  H7   H7   H  0  1  N  N  N  -30.469  30.135  -21.634  -1.538  -0.456  -0.313  H7   F56  25  
F56  H8   H8   H  0  1  N  N  N  -33.502  30.388  -22.012  -4.016   1.321  -0.409  H8   F56  26  
F56  H9   H9   H  0  1  N  N  N  -32.645  29.793  -20.550  -3.431   0.330  -1.766  H9   F56  27  
F56  H10  H10  H  0  1  N  N  N  -31.733  27.817  -22.151  -3.743  -1.768  -0.208  H10  F56  28  
F56  H11  H11  H  0  1  N  N  N  -34.583  28.593  -22.883  -5.766   0.344   0.606  H11  F56  29  
F56  H12  H12  H  0  1  N  N  N  -34.704  26.352  -23.830  -6.256  -2.546   0.279  H12  F56  30  
F56  H13  H13  H  0  1  N  N  N  -32.942  26.466  -24.160  -5.397  -2.319   1.821  H13  F56  31  
F56  H14  H14  H  0  1  N  N  N  -33.522  25.831  -22.583  -6.966  -1.523   1.550  H14  F56  32  
F56  H15  H15  H  0  1  N  N  N  -31.028  31.817  -25.946   0.922   2.777  -1.986  H15  F56  33  
F56  H16  H16  H  0  1  N  N  N  -29.235  31.844  -26.056   0.363   3.739  -0.596  H16  F56  34  
F56  H17  H17  H  0  1  N  N  N  -30.107  30.275  -25.990   1.911   2.864  -0.509  H17  F56  35  
F56  H18  H18  H  0  1  N  N  N  -31.519  32.076  -20.495  -2.693   1.632   1.589  H18  F56  36  
F56  H19  H19  H  0  1  N  N  N  -30.533  32.603  -21.901  -2.585  -0.121   1.879  H19  F56  37  
F56  H20  H20  H  0  1  N  N  N  -32.323  32.543  -22.032  -1.101   0.857   1.778  H20  F56  38  
F56  H21  H21  H  0  1  N  N  N  -27.418  28.955  -23.368   2.446  -2.934  -1.784  H21  F56  39  
F56  H3   H3   H  0  1  N  N  N  -25.586  33.918  -24.763   3.995   0.473   2.301  H3   F56  40  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
F56  C18  C8   SING  N  N   1  
F56  O17  C4   DOUB  N  N   2  
F56  N3   C4   SING  N  N   3  
F56  N3   C2   SING  N  N   4  
F56  C4   C5   SING  N  N   5  
F56  C2   C1   DOUB  N  N   6  
F56  C8   C7   SING  N  N   7  
F56  C8   C9   SING  N  N   8  
F56  C5   C6   DOUB  N  N   9  
F56  C5   C7   SING  N  N  10  
F56  C1   C6   SING  N  N  11  
F56  C6   O15  SING  N  N  12  
F56  C7   O16  DOUB  N  N  13  
F56  C9   C10  SING  N  N  14  
F56  C14  C13  SING  N  N  15  
F56  C13  C12  DOUB  N  E  16  
F56  C12  C11  SING  N  N  17  
F56  C10  C11  SING  N  N  18  
F56  C10  C19  SING  N  N  19  
F56  C1   H1   SING  N  N  20  
F56  C2   H2   SING  N  N  21  
F56  C8   H4   SING  N  N  22  
F56  C9   H5   SING  N  N  23  
F56  C9   H6   SING  N  N  24  
F56  C10  H7   SING  N  N  25  
F56  C11  H8   SING  N  N  26  
F56  C11  H9   SING  N  N  27  
F56  C12  H10  SING  N  N  28  
F56  C13  H11  SING  N  N  29  
F56  C14  H12  SING  N  N  30  
F56  C14  H13  SING  N  N  31  
F56  C14  H14  SING  N  N  32  
F56  C18  H15  SING  N  N  33  
F56  C18  H16  SING  N  N  34  
F56  C18  H17  SING  N  N  35  
F56  C19  H18  SING  N  N  36  
F56  C19  H19  SING  N  N  37  
F56  C19  H20  SING  N  N  38  
F56  O15  H21  SING  N  N  39  
F56  N3   H3   SING  N  N  40  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
F56  InChI             InChI                 1.03   "InChI=1S/C15H21NO3/c1-4-5-6-10(2)9-11(3)14(18)13-12(17)7-8-16-15(13)19/h4-5,7-8,10-11H,6,9H2,1-3H3,(H2,16,17,19)/b5-4+/t10-,11-/m0/s1"  
F56  InChIKey          InChI                 1.03   XOAZFUVQLCZQIQ-NNOMMRTBSA-N  
F56  SMILES_CANONICAL  CACTVS                3.385  "C\C=C\C[C@H](C)C[C@H](C)C(=O)C1=C(O)C=CNC1=O"  
F56  SMILES            CACTVS                3.385  "CC=CC[CH](C)C[CH](C)C(=O)C1=C(O)C=CNC1=O"  
F56  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C/C=C/C[C@H](C)C[C@H](C)C(=O)C1=C(C=CNC1=O)O"  
F56  SMILES            "OpenEye OEToolkits"  2.0.7  "CC=CCC(C)CC(C)C(=O)C1=C(C=CNC1=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          F56
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "3-[(~{E},2~{S},4~{S})-2,4-dimethyloct-6-enoyl]-4-oxidanyl-1~{H}-pyridin-2-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
F56  "Create component"  2020-03-31  PDBJ  
F56  "Initial release"   2020-10-14  RCSB  
##
