data_HOF
#

_chem_comp.id                                   HOF
_chem_comp.name                                 "methyl 4-[[(1S,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamoyloxymethyl]benzoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H24 N2 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-25
_chem_comp.pdbx_modified_date                   2021-08-13
_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                       360.404
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HOF
_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       7DVK
_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
HOF  C1   C1   C  0  1  N  N  N   3.793  -33.331  26.155   4.678  -2.668   1.655  C1   HOF   1  
HOF  C2   C2   C  0  1  N  N  N   2.727  -31.784  24.615   4.321  -3.830  -0.572  C2   HOF   2  
HOF  C3   C3   C  0  1  N  N  N   4.540  -30.978  26.198   4.149  -1.408  -0.362  C3   HOF   3  
HOF  N1   N1   N  0  1  N  N  N   3.727  -31.942  25.677   4.376  -2.601   0.223  N1   HOF   4  
HOF  C4   C4   C  0  1  N  N  S   4.555  -29.521  25.721   4.316  -0.137   0.429  C4   HOF   5  
HOF  C5   C5   C  0  1  N  N  S   5.836  -28.637  26.144   3.403   0.950  -0.145  C5   HOF   6  
HOF  N2   N2   N  0  1  N  N  N   6.685  -28.236  25.023   2.008   0.624   0.162  N2   HOF   7  
HOF  C6   C6   C  0  1  N  N  N   7.380  -27.080  24.955   1.018   1.101  -0.618  C6   HOF   8  
HOF  O1   O1   O  0  1  N  N  N   6.598  -25.988  25.087  -0.264   0.802  -0.336  O1   HOF   9  
HOF  C7   C7   C  0  1  N  N  N   7.170  -24.829  25.771  -1.279   1.349  -1.219  C7   HOF  10  
HOF  C8   C8   C  0  1  Y  N  N   7.830  -23.867  24.818  -2.642   0.911  -0.751  C8   HOF  11  
HOF  C9   C9   C  0  1  Y  N  N   9.096  -24.127  24.327  -3.341   1.688   0.157  C9   HOF  12  
HOF  C10  C10  C  0  1  Y  N  N   9.723  -23.251  23.457  -4.589   1.293   0.590  C10  HOF  13  
HOF  C11  C11  C  0  1  Y  N  N   9.100  -22.078  23.063  -5.148   0.106   0.111  C11  HOF  14  
HOF  C12  C12  C  0  1  N  N  N   9.817  -21.174  22.116  -6.485  -0.323   0.571  C12  HOF  15  
HOF  O2   O2   O  0  1  N  N  N   9.001  -20.393  21.405  -7.021  -1.468   0.107  O2   HOF  16  
HOF  C13  C13  C  0  1  N  N  N   9.631  -19.422  20.531  -8.338  -1.828   0.602  C13  HOF  17  
HOF  O3   O3   O  0  1  N  N  N  11.013  -21.175  21.968  -7.101   0.357   1.367  O3   HOF  18  
HOF  C14  C14  C  0  1  Y  N  N   7.836  -21.799  23.573  -4.438  -0.672  -0.804  C14  HOF  19  
HOF  C15  C15  C  0  1  Y  N  N   7.211  -22.685  24.441  -3.192  -0.263  -1.234  C15  HOF  20  
HOF  O4   O4   O  0  1  N  N  N   8.573  -27.017  24.762   1.282   1.800  -1.576  O4   HOF  21  
HOF  C16  C16  C  0  1  N  N  N   5.444  -27.386  26.883   3.746   2.282   0.453  C16  HOF  22  
HOF  C17  C17  C  0  1  N  N  N   4.375  -26.700  26.571   4.856   2.537   1.069  C17  HOF  23  
HOF  C18  C18  C  0  1  N  N  N   3.226  -27.343  25.915   5.950   1.532   1.280  C18  HOF  24  
HOF  C19  C19  C  0  1  N  N  N   3.254  -28.849  26.175   5.768   0.347   0.329  C19  HOF  25  
HOF  O5   O5   O  0  1  N  N  N   5.310  -31.287  27.101   3.811  -1.359  -1.526  O5   HOF  26  
HOF  H1   H1   H  0  1  N  N  N   4.551  -33.411  26.948   4.911  -3.697   1.929  H1   HOF  27  
HOF  H2   H2   H  0  1  N  N  N   2.812  -33.628  26.554   5.533  -2.030   1.877  H2   HOF  28  
HOF  H3   H3   H  0  1  N  N  N   4.065  -33.993  25.320   3.813  -2.327   2.225  H3   HOF  29  
HOF  H4   H4   H  0  1  N  N  N   2.706  -30.735  24.283   3.304  -4.223  -0.562  H4   HOF  30  
HOF  H5   H5   H  0  1  N  N  N   2.989  -32.432  23.766   4.616  -3.612  -1.599  H5   HOF  31  
HOF  H6   H6   H  0  1  N  N  N   1.736  -32.067  25.000   5.001  -4.568  -0.147  H6   HOF  32  
HOF  H7   H7   H  0  1  N  N  N   4.543  -29.540  24.621   4.060  -0.315   1.474  H7   HOF  33  
HOF  H8   H8   H  0  1  N  N  N   6.434  -29.258  26.827   3.532   0.995  -1.227  H8   HOF  34  
HOF  H9   H9   H  0  1  N  N  N   6.756  -28.865  24.249   1.797   0.066   0.926  H9   HOF  35  
HOF  H10  H10  H  0  1  N  N  N   7.921  -25.181  26.494  -1.222   2.438  -1.206  H10  HOF  36  
HOF  H11  H11  H  0  1  N  N  N   6.366  -24.301  26.305  -1.110   0.989  -2.234  H11  HOF  37  
HOF  H12  H12  H  0  1  N  N  N   9.606  -25.030  24.628  -2.908   2.606   0.526  H12  HOF  38  
HOF  H13  H13  H  0  1  N  N  N  10.708  -23.485  23.082  -5.134   1.900   1.299  H13  HOF  39  
HOF  H14  H14  H  0  1  N  N  N   8.857  -18.845  20.005  -8.301  -1.940   1.685  H14  HOF  40  
HOF  H15  H15  H  0  1  N  N  N  10.253  -18.740  21.129  -9.050  -1.044   0.341  H15  HOF  41  
HOF  H16  H16  H  0  1  N  N  N  10.261  -19.945  19.797  -8.651  -2.769   0.150  H16  HOF  42  
HOF  H17  H17  H  0  1  N  N  N   7.336  -20.884  23.291  -4.864  -1.591  -1.179  H17  HOF  43  
HOF  H18  H18  H  0  1  N  N  N   6.230  -22.450  24.827  -2.642  -0.864  -1.942  H18  HOF  44  
HOF  H19  H19  H  0  1  N  N  N   6.065  -27.044  27.697   3.022   3.079   0.364  H19  HOF  45  
HOF  H21  H21  H  0  1  N  N  N   4.335  -25.645  26.799   5.003   3.534   1.456  H21  HOF  46  
HOF  H23  H23  H  0  1  N  N  N   3.275  -27.159  24.832   6.915   2.003   1.090  H23  HOF  47  
HOF  H24  H24  H  0  1  N  N  N   2.293  -26.921  26.317   5.921   1.176   2.310  H24  HOF  48  
HOF  H25  H25  H  0  1  N  N  N   2.415  -29.312  25.634   6.443  -0.460   0.614  H25  HOF  49  
HOF  H26  H26  H  0  1  N  N  N   3.132  -29.019  27.255   5.980   0.661  -0.693  H26  HOF  50  
#   #
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
HOF  C13  O2   SING  N  N   1  
HOF  O2   C12  SING  N  N   2  
HOF  O3   C12  DOUB  N  N   3  
HOF  C12  C11  SING  N  N   4  
HOF  C11  C10  DOUB  Y  N   5  
HOF  C11  C14  SING  Y  N   6  
HOF  C10  C9   SING  Y  N   7  
HOF  C14  C15  DOUB  Y  N   8  
HOF  C9   C8   DOUB  Y  N   9  
HOF  C15  C8   SING  Y  N  10  
HOF  C2   N1   SING  N  N  11  
HOF  O4   C6   DOUB  N  N  12  
HOF  C8   C7   SING  N  N  13  
HOF  C6   N2   SING  N  N  14  
HOF  C6   O1   SING  N  N  15  
HOF  N2   C5   SING  N  N  16  
HOF  O1   C7   SING  N  N  17  
HOF  N1   C1   SING  N  N  18  
HOF  N1   C3   SING  N  N  19  
HOF  C4   C5   SING  N  N  20  
HOF  C4   C19  SING  N  N  21  
HOF  C4   C3   SING  N  N  22  
HOF  C18  C19  SING  N  N  23  
HOF  C18  C17  SING  N  N  24  
HOF  C5   C16  SING  N  N  25  
HOF  C3   O5   DOUB  N  N  26  
HOF  C17  C16  DOUB  N  N  27  
HOF  C1   H1   SING  N  N  28  
HOF  C1   H2   SING  N  N  29  
HOF  C1   H3   SING  N  N  30  
HOF  C2   H4   SING  N  N  31  
HOF  C2   H5   SING  N  N  32  
HOF  C2   H6   SING  N  N  33  
HOF  C4   H7   SING  N  N  34  
HOF  C5   H8   SING  N  N  35  
HOF  N2   H9   SING  N  N  36  
HOF  C7   H10  SING  N  N  37  
HOF  C7   H11  SING  N  N  38  
HOF  C9   H12  SING  N  N  39  
HOF  C10  H13  SING  N  N  40  
HOF  C13  H14  SING  N  N  41  
HOF  C13  H15  SING  N  N  42  
HOF  C13  H16  SING  N  N  43  
HOF  C14  H17  SING  N  N  44  
HOF  C15  H18  SING  N  N  45  
HOF  C16  H19  SING  N  N  46  
HOF  C17  H21  SING  N  N  47  
HOF  C18  H23  SING  N  N  48  
HOF  C18  H24  SING  N  N  49  
HOF  C19  H25  SING  N  N  50  
HOF  C19  H26  SING  N  N  51  
#   #
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
HOF  InChI             InChI                 1.03   "InChI=1S/C19H24N2O5/c1-21(2)17(22)15-6-4-5-7-16(15)20-19(24)26-12-13-8-10-14(11-9-13)18(23)25-3/h5,7-11,15-16H,4,6,12H2,1-3H3,(H,20,24)/t15-,16-/m0/s1"  
HOF  InChIKey          InChI                 1.03   VSPPPQJKRCRPEW-HOTGVXAUSA-N  
HOF  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)c1ccc(COC(=O)N[C@H]2C=CCC[C@@H]2C(=O)N(C)C)cc1"  
HOF  SMILES            CACTVS                3.385  "COC(=O)c1ccc(COC(=O)N[CH]2C=CCC[CH]2C(=O)N(C)C)cc1"  
HOF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(C)C(=O)[C@H]1CCC=C[C@@H]1NC(=O)OCc2ccc(cc2)C(=O)OC"  
HOF  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(C)C(=O)C1CCC=CC1NC(=O)OCc2ccc(cc2)C(=O)OC"  
#
_pdbx_chem_comp_identifier.comp_id          HOF
_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       "methyl 4-[[(1~{S},6~{S})-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamoyloxymethyl]benzoate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HOF  "Create component"  2021-01-25  PDBJ  
HOF  "Initial release"   2021-08-18  RCSB  
##
