data_Y0Y
#

_chem_comp.id                                   Y0Y
_chem_comp.name                                 "4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H19 N3 O4"
_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                   2021-02-12
_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                       329.350
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Y0Y
_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       5S8U
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
Y0Y  N1   N1   N  0  1  N  N  N  -17.738  15.568  26.468  -0.299   0.040  -0.502  N1   Y0Y   1  
Y0Y  C4   C1   C  0  1  Y  N  N  -15.559  18.673  26.352   3.290   0.326  -0.192  C4   Y0Y   2  
Y0Y  C5   C2   C  0  1  N  N  N  -16.992  16.743  26.897   0.988  -0.280  -0.265  C5   Y0Y   3  
Y0Y  C6   C3   C  0  1  N  N  N  -18.658  14.866  27.447  -1.330  -1.005  -0.569  C6   Y0Y   4  
Y0Y  C7   C4   C  0  1  N  N  N  -18.733  13.344  27.146  -2.435  -0.670   0.440  C7   Y0Y   5  
Y0Y  C8   C5   C  0  1  N  N  N  -20.236  12.593  25.190  -4.122   1.053   0.021  C8   Y0Y   6  
Y0Y  C10  C6   C  0  1  Y  N  N  -22.625  11.740  25.681  -6.479   0.180  -0.205  C10  Y0Y   7  
Y0Y  C13  C7   C  0  1  N  N  N  -18.090  13.772  24.836  -1.803   1.777   0.320  C13  Y0Y   8  
Y0Y  C15  C8   C  0  1  Y  N  N  -14.175  18.695  26.151   4.172   1.140   0.505  C15  Y0Y   9  
Y0Y  N    N2   N  0  1  N  N  N  -16.284  17.517  25.957   1.936   0.677  -0.287  N    Y0Y  10  
Y0Y  C    C9   C  0  1  N  N  N  -12.198  22.132  27.889   8.126   0.173   0.823  C    Y0Y  11  
Y0Y  O    O1   O  0  1  N  N  N  -13.502  22.143  27.362   7.277  -0.708   0.085  O    Y0Y  12  
Y0Y  C1   C10  C  0  1  Y  N  N  -14.099  20.934  27.050   5.964  -0.368  -0.006  C1   Y0Y  13  
Y0Y  C11  C11  C  0  1  Y  N  N  -23.531  12.043  26.733  -7.109  -1.046   0.062  C11  Y0Y  14  
Y0Y  C12  C12  C  0  1  Y  N  N  -22.883  12.871  27.559  -6.165  -1.880   0.550  C12  Y0Y  15  
Y0Y  C14  C13  C  0  1  N  N  N  -18.002  15.275  25.042  -0.698   1.442  -0.690  C14  Y0Y  16  
Y0Y  C16  C14  C  0  1  Y  N  N  -13.424  19.828  26.511   5.505   0.794   0.598  C16  Y0Y  17  
Y0Y  C2   C15  C  0  1  Y  N  N  -15.479  20.907  27.261   5.084  -1.179  -0.707  C2   Y0Y  18  
Y0Y  C3   C16  C  0  1  Y  N  N  -16.211  19.765  26.921   3.750  -0.834  -0.801  C3   Y0Y  19  
Y0Y  C9   C17  C  0  1  Y  N  N  -21.477  12.441  25.954  -5.165   0.027   0.132  C9   Y0Y  20  
Y0Y  N2   N3   N  0  1  N  N  N  -19.124  13.225  25.736  -2.834   0.732   0.252  N2   Y0Y  21  
Y0Y  O1   O2   O  0  1  N  N  N  -16.963  17.035  28.094   1.295  -1.434  -0.032  O1   Y0Y  22  
Y0Y  O2   O3   O  0  1  N  N  N  -20.194  12.211  24.039  -4.421   2.194  -0.279  O2   Y0Y  23  
Y0Y  O3   O4   O  0  1  Y  N  N  -21.610  13.137  27.114  -4.995  -1.229   0.594  O3   Y0Y  24  
Y0Y  H7   H1   H  0  1  N  N  N  -18.276  15.012  28.468  -1.751  -1.039  -1.574  H7   Y0Y  25  
Y0Y  H6   H2   H  0  1  N  N  N  -19.666  15.299  27.367  -0.889  -1.970  -0.322  H6   Y0Y  26  
Y0Y  H9   H3   H  0  1  N  N  N  -17.752  12.874  27.311  -3.293  -1.321   0.273  H9   Y0Y  27  
Y0Y  H8   H4   H  0  1  N  N  N  -19.483  12.864  27.792  -2.059  -0.810   1.454  H8   Y0Y  28  
Y0Y  H10  H5   H  0  1  N  N  N  -22.804  11.090  24.837  -6.943   1.070  -0.604  H10  Y0Y  29  
Y0Y  H13  H6   H  0  1  N  N  N  -17.118  13.310  25.066  -1.382   1.811   1.324  H13  Y0Y  30  
Y0Y  H14  H7   H  0  1  N  N  N  -18.359  13.558  23.791  -2.245   2.743   0.075  H14  Y0Y  31  
Y0Y  H17  H8   H  0  1  N  N  N  -13.681  17.838  25.717   3.815   2.045   0.975  H17  Y0Y  32  
Y0Y  H5   H9   H  0  1  N  N  N  -16.292  17.248  24.994   1.682   1.610  -0.368  H5   Y0Y  33  
Y0Y  H2   H10  H  0  1  N  N  N  -11.871  23.164  28.081   9.145  -0.214   0.817  H2   Y0Y  34  
Y0Y  H    H11  H  0  1  N  N  N  -12.188  21.563  28.830   8.111   1.161   0.363  H    Y0Y  35  
Y0Y  H1   H12  H  0  1  N  N  N  -11.515  21.660  27.168   7.770   0.245   1.851  H1   Y0Y  36  
Y0Y  H11  H13  H  0  1  N  N  N  -24.541  11.677  26.843  -8.152  -1.278  -0.092  H11  Y0Y  37  
Y0Y  H12  H14  H  0  1  N  N  N  -23.307  13.280  28.464  -6.326  -2.904   0.854  H12  Y0Y  38  
Y0Y  H16  H15  H  0  1  N  N  N  -17.185  15.681  24.428   0.160   2.093  -0.522  H16  Y0Y  39  
Y0Y  H15  H16  H  0  1  N  N  N  -18.952  15.741  24.743  -1.074   1.582  -1.704  H15  Y0Y  40  
Y0Y  H18  H17  H  0  1  N  N  N  -12.353  19.847  26.376   6.191   1.427   1.141  H18  Y0Y  41  
Y0Y  H3   H18  H  0  1  N  N  N  -15.979  21.765  27.685   5.443  -2.082  -1.181  H3   Y0Y  42  
Y0Y  H4   H19  H  0  1  N  N  N  -17.276  19.730  27.098   3.066  -1.466  -1.347  H4   Y0Y  43  
#   #
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
Y0Y  C    O    SING  N  N   1  
Y0Y  O    C1   SING  N  N   2  
Y0Y  C1   C2   DOUB  Y  N   3  
Y0Y  C2   C3   SING  Y  N   4  
Y0Y  C3   C4   DOUB  Y  N   5  
Y0Y  C4   N    SING  N  N   6  
Y0Y  N    C5   SING  N  N   7  
Y0Y  O1   C5   DOUB  N  N   8  
Y0Y  C5   N1   SING  N  N   9  
Y0Y  N1   C6   SING  N  N  10  
Y0Y  C6   C7   SING  N  N  11  
Y0Y  C7   N2   SING  N  N  12  
Y0Y  N2   C8   SING  N  N  13  
Y0Y  C8   O2   DOUB  N  N  14  
Y0Y  C9   C8   SING  N  N  15  
Y0Y  C9   C10  DOUB  Y  N  16  
Y0Y  C10  C11  SING  Y  N  17  
Y0Y  C11  C12  DOUB  Y  N  18  
Y0Y  C12  O3   SING  Y  N  19  
Y0Y  O3   C9   SING  Y  N  20  
Y0Y  C13  N2   SING  N  N  21  
Y0Y  C14  C13  SING  N  N  22  
Y0Y  N1   C14  SING  N  N  23  
Y0Y  C15  C4   SING  Y  N  24  
Y0Y  C16  C15  DOUB  Y  N  25  
Y0Y  C1   C16  SING  Y  N  26  
Y0Y  C6   H7   SING  N  N  27  
Y0Y  C6   H6   SING  N  N  28  
Y0Y  C7   H9   SING  N  N  29  
Y0Y  C7   H8   SING  N  N  30  
Y0Y  C10  H10  SING  N  N  31  
Y0Y  C13  H13  SING  N  N  32  
Y0Y  C13  H14  SING  N  N  33  
Y0Y  C15  H17  SING  N  N  34  
Y0Y  N    H5   SING  N  N  35  
Y0Y  C    H2   SING  N  N  36  
Y0Y  C    H    SING  N  N  37  
Y0Y  C    H1   SING  N  N  38  
Y0Y  C11  H11  SING  N  N  39  
Y0Y  C12  H12  SING  N  N  40  
Y0Y  C14  H16  SING  N  N  41  
Y0Y  C14  H15  SING  N  N  42  
Y0Y  C16  H18  SING  N  N  43  
Y0Y  C2   H3   SING  N  N  44  
Y0Y  C3   H4   SING  N  N  45  
#   #
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
Y0Y  SMILES            ACDLabs               12.01  "N2(CCN(C(=O)c1ccco1)CC2)C(Nc3ccc(OC)cc3)=O"  
Y0Y  InChI             InChI                 1.03   "InChI=1S/C17H19N3O4/c1-23-14-6-4-13(5-7-14)18-17(22)20-10-8-19(9-11-20)16(21)15-3-2-12-24-15/h2-7,12H,8-11H2,1H3,(H,18,22)"  
Y0Y  InChIKey          InChI                 1.03   ARUJFUATKHSUDP-UHFFFAOYSA-N  
Y0Y  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(NC(=O)N2CCN(CC2)C(=O)c3occc3)cc1"  
Y0Y  SMILES            CACTVS                3.385  "COc1ccc(NC(=O)N2CCN(CC2)C(=O)c3occc3)cc1"  
Y0Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1)NC(=O)N2CCN(CC2)C(=O)c3ccco3"  
Y0Y  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1)NC(=O)N2CCN(CC2)C(=O)c3ccco3"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
Y0Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide"  
Y0Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-(furan-2-ylcarbonyl)-~{N}-(4-methoxyphenyl)piperazine-1-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Y0Y  "Create component"  2021-01-25  RCSB  
Y0Y  "Initial release"   2021-02-17  RCSB  
##
