data_Y0J
#

_chem_comp.id                                   Y0J
_chem_comp.name                                 "N-(1,3-benzoxazol-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H16 N4 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                       340.333
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Y0J
_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       5S8T
_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
Y0J  N1   N1   N  0  1  Y  N  N  -15.066  19.607  25.202  -4.017  -1.336  -0.071  N1   Y0J   1  
Y0J  N3   N2   N  0  1  N  N  N  -19.335  13.483  25.732   2.969  -0.698  -0.304  N3   Y0J   2  
Y0J  C4   C1   C  0  1  Y  N  N  -12.545  22.125  26.477  -7.478  -0.062  -0.585  C4   Y0J   3  
Y0J  C5   C2   C  0  1  Y  N  N  -12.456  21.628  27.791  -7.166   1.278  -0.414  C5   Y0J   4  
Y0J  C6   C3   C  0  1  Y  N  N  -13.200  20.515  28.207  -5.867   1.665  -0.148  C6   Y0J   5  
Y0J  C7   C4   C  0  1  Y  N  N  -14.024  19.939  27.246  -4.869   0.710  -0.049  C7   Y0J   6  
Y0J  C8   C5   C  0  1  N  N  N  -17.880  15.356  25.087   1.502   0.862   0.865  C8   Y0J   7  
Y0J  C10  C6   C  0  1  N  N  N  -20.264  12.555  25.284   4.276  -1.014  -0.214  C10  Y0J   8  
Y0J  C13  C7   C  0  1  Y  N  N  -23.604  11.980  26.694   7.216   1.150  -0.143  C13  Y0J   9  
Y0J  C15  C8   C  0  1  N  N  N  -18.674  13.331  27.027   1.953  -1.750  -0.444  C15  Y0J  10  
Y0J  N    N3   N  0  1  N  N  N  -16.430  17.676  26.001  -1.732  -0.827   0.384  N    Y0J  11  
Y0J  C    C9   C  0  1  N  N  N  -16.831  16.730  26.995  -0.819   0.134   0.630  C    Y0J  12  
Y0J  O    O1   O  0  1  N  N  N  -16.346  16.738  28.115  -1.175   1.288   0.771  O    Y0J  13  
Y0J  C1   C10  C  0  1  Y  N  N  -15.470  18.703  26.118  -3.055  -0.486   0.175  C1   Y0J  14  
Y0J  C11  C11  C  0  1  Y  N  N  -21.514  12.368  26.014   5.290   0.045  -0.241  C11  Y0J  15  
Y0J  C12  C12  C  0  1  Y  N  N  -22.645  11.661  25.690   6.628  -0.119  -0.018  C12  Y0J  16  
Y0J  C14  C13  C  0  1  Y  N  N  -22.985  12.828  27.553   6.224   2.021  -0.432  C14  Y0J  17  
Y0J  C16  C14  C  0  1  N  N  N  -18.371  14.751  27.528   0.922  -1.588   0.679  C16  Y0J  18  
Y0J  C2   C15  C  0  1  Y  N  N  -14.131  20.422  25.915  -5.181  -0.647  -0.221  C2   Y0J  19  
Y0J  C3   C16  C  0  1  Y  N  N  -13.378  21.538  25.521  -6.497  -1.024  -0.490  C3   Y0J  20  
Y0J  C9   C17  C  0  1  N  N  N  -18.355  13.959  24.759   2.534   0.705  -0.258  C9   Y0J  21  
Y0J  N2   N4   N  0  1  N  N  N  -17.889  15.772  26.517   0.487  -0.185   0.720  N2   Y0J  22  
Y0J  O1   O2   O  0  1  Y  N  N  -14.868  18.843  27.391  -3.539   0.768   0.195  O1   Y0J  23  
Y0J  O2   O3   O  0  1  N  N  N  -20.069  11.967  24.257   4.615  -2.178  -0.109  O2   Y0J  24  
Y0J  O3   O4   O  0  1  Y  N  N  -21.689  13.073  27.147   5.067   1.351  -0.496  O3   Y0J  25  
Y0J  H2   H1   H  0  1  N  N  N  -11.953  22.984  26.200  -8.498  -0.352  -0.793  H2   Y0J  26  
Y0J  H3   H2   H  0  1  N  N  N  -11.799  22.116  28.496  -7.943   2.024  -0.490  H3   Y0J  27  
Y0J  H4   H3   H  0  1  N  N  N  -13.137  20.128  29.213  -5.631   2.711  -0.017  H4   Y0J  28  
Y0J  H5   H4   H  0  1  N  N  N  -18.522  16.059  24.536   1.995   0.762   1.832  H5   Y0J  29  
Y0J  H6   H5   H  0  1  N  N  N  -16.845  15.444  24.726   1.030   1.842   0.794  H6   Y0J  30  
Y0J  H10  H6   H  0  1  N  N  N  -24.620  11.619  26.758   8.263   1.386  -0.025  H10  Y0J  31  
Y0J  H12  H7   H  0  1  N  N  N  -19.337  12.811  27.734   1.459  -1.655  -1.411  H12  Y0J  32  
Y0J  H13  H8   H  0  1  N  N  N  -17.740  12.760  26.913   2.427  -2.729  -0.371  H13  Y0J  33  
Y0J  H    H9   H  0  1  N  N  N  -16.886  17.600  25.114  -1.460  -1.758   0.353  H    Y0J  34  
Y0J  H9   H10  H  0  1  N  N  N  -22.780  10.999  24.847   7.135  -1.045   0.209  H9   Y0J  35  
Y0J  H11  H11  H  0  1  N  N  N  -23.443  13.253  28.434   6.346   3.083  -0.587  H11  Y0J  36  
Y0J  H14  H12  H  0  1  N  N  N  -19.295  15.145  27.976   0.064  -2.231   0.484  H14  Y0J  37  
Y0J  H15  H13  H  0  1  N  N  N  -17.595  14.666  28.303   1.374  -1.862   1.633  H15  Y0J  38  
Y0J  H1   H14  H  0  1  N  N  N  -13.440  21.929  24.516  -6.746  -2.067  -0.624  H1   Y0J  39  
Y0J  H7   H15  H  0  1  N  N  N  -18.816  13.964  23.760   3.392   1.347  -0.058  H7   Y0J  40  
Y0J  H8   H16  H  0  1  N  N  N  -17.491  13.278  24.760   2.083   0.981  -1.211  H8   Y0J  41  
#   #
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
Y0J  O    C    DOUB  N  N   1  
Y0J  N    C    SING  N  N   2  
Y0J  C1   N    SING  N  N   3  
Y0J  C1   N1   DOUB  Y  N   4  
Y0J  N1   C2   SING  Y  N   5  
Y0J  C2   C3   DOUB  Y  N   6  
Y0J  C3   C4   SING  Y  N   7  
Y0J  C4   C5   DOUB  Y  N   8  
Y0J  C5   C6   SING  Y  N   9  
Y0J  C6   C7   DOUB  Y  N  10  
Y0J  C2   C7   SING  Y  N  11  
Y0J  C7   O1   SING  Y  N  12  
Y0J  O1   C1   SING  Y  N  13  
Y0J  C    N2   SING  N  N  14  
Y0J  N2   C8   SING  N  N  15  
Y0J  C8   C9   SING  N  N  16  
Y0J  C9   N3   SING  N  N  17  
Y0J  N3   C10  SING  N  N  18  
Y0J  C10  O2   DOUB  N  N  19  
Y0J  C11  C10  SING  N  N  20  
Y0J  C11  C12  DOUB  Y  N  21  
Y0J  C12  C13  SING  Y  N  22  
Y0J  C13  C14  DOUB  Y  N  23  
Y0J  C14  O3   SING  Y  N  24  
Y0J  O3   C11  SING  Y  N  25  
Y0J  C15  N3   SING  N  N  26  
Y0J  C16  C15  SING  N  N  27  
Y0J  N2   C16  SING  N  N  28  
Y0J  C4   H2   SING  N  N  29  
Y0J  C5   H3   SING  N  N  30  
Y0J  C6   H4   SING  N  N  31  
Y0J  C8   H5   SING  N  N  32  
Y0J  C8   H6   SING  N  N  33  
Y0J  C13  H10  SING  N  N  34  
Y0J  C15  H12  SING  N  N  35  
Y0J  C15  H13  SING  N  N  36  
Y0J  N    H    SING  N  N  37  
Y0J  C12  H9   SING  N  N  38  
Y0J  C14  H11  SING  N  N  39  
Y0J  C16  H14  SING  N  N  40  
Y0J  C16  H15  SING  N  N  41  
Y0J  C3   H1   SING  N  N  42  
Y0J  C9   H7   SING  N  N  43  
Y0J  C9   H8   SING  N  N  44  
#   #
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
Y0J  SMILES            ACDLabs               12.01  "n2c1c(cccc1)oc2NC(N4CCN(C(=O)c3ccco3)CC4)=O"  
Y0J  InChI             InChI                 1.03   "InChI=1S/C17H16N4O4/c22-15(14-6-3-11-24-14)20-7-9-21(10-8-20)17(23)19-16-18-12-4-1-2-5-13(12)25-16/h1-6,11H,7-10H2,(H,18,19,23)"  
Y0J  InChIKey          InChI                 1.03   HEPZUVCMUSWIQM-UHFFFAOYSA-N  
Y0J  SMILES_CANONICAL  CACTVS                3.385  "O=C(Nc1oc2ccccc2n1)N3CCN(CC3)C(=O)c4occc4"  
Y0J  SMILES            CACTVS                3.385  "O=C(Nc1oc2ccccc2n1)N3CCN(CC3)C(=O)c4occc4"  
Y0J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)nc(o2)NC(=O)N3CCN(CC3)C(=O)c4ccco4"  
Y0J  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)nc(o2)NC(=O)N3CCN(CC3)C(=O)c4ccco4"  
#   #
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
Y0J  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(1,3-benzoxazol-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide"  
Y0J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-(1,3-benzoxazol-2-yl)-4-(furan-2-ylcarbonyl)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
Y0J  "Create component"  2021-01-25  RCSB  
Y0J  "Initial release"   2021-02-17  RCSB  
##
