data_QHY
#

_chem_comp.id                                   QHY
_chem_comp.name                                 "1-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl}piperidine-4-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H28 N6 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-11-04
_chem_comp.pdbx_modified_date                   2020-05-01
_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                       412.485
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QHY
_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       6UVK
_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
QHY  C4   C1   C  0  1  Y  N  N  82.134  12.101  25.421   7.148   0.573   1.641  C4   QHY   1  
QHY  C5   C2   C  0  1  Y  N  N  82.472  11.025  24.630   6.209   1.538   1.955  C5   QHY   2  
QHY  C6   C3   C  0  1  Y  N  N  83.610  11.061  23.842   4.931   1.459   1.433  C6   QHY   3  
QHY  N1   N1   N  0  1  N  N  N  87.376  12.230  20.834   0.624   1.207  -0.369  N1   QHY   4  
QHY  C7   C4   C  0  1  Y  N  N  84.415  12.194  23.847   4.590   0.410   0.592  C7   QHY   5  
QHY  C8   C5   C  0  1  N  N  N  86.322  11.115  22.760   2.294   0.233   1.133  C8   QHY   6  
QHY  N2   N2   N  0  1  Y  N  N  88.919  11.023  19.637  -0.833   1.141  -2.210  N2   QHY   7  
QHY  C9   C6   C  0  1  N  N  N  87.627  11.460  22.056   0.905   0.065   0.513  C9   QHY   8  
QHY  C10  C7   C  0  1  N  N  N  86.507  13.391  21.034   1.626   1.303  -1.439  C10  QHY   9  
QHY  C11  C8   C  0  1  N  N  N  85.229  12.989  21.727   3.016   1.470  -0.819  C11  QHY  10  
QHY  C12  C9   C  0  1  Y  N  N  88.117  12.090  19.712  -0.651   1.127  -0.891  C12  QHY  11  
QHY  N3   N3   N  0  1  Y  N  N  89.652  11.891  17.517  -3.097   0.971  -1.906  N3   QHY  12  
QHY  C13  C10  C  0  1  Y  N  N  89.648  11.011  18.520  -2.053   1.064  -2.711  C13  QHY  13  
QHY  C14  C11  C  0  1  Y  N  N  88.771  12.880  17.700  -2.923   0.955  -0.587  C14  QHY  14  
QHY  C15  C12  C  0  1  N  N  N  87.736  14.932  16.768  -3.880  -0.288   1.160  C15  QHY  15  
QHY  N4   N4   N  0  1  Y  N  N  87.981  13.042  18.773  -1.698   1.033  -0.079  N4   QHY  16  
QHY  N    N5   N  0  1  N  N  N  85.526  12.321  22.993   3.297   0.328   0.062  N    QHY  17  
QHY  C    C13  C  0  1  N  N  N  85.586  16.567  25.003   5.676  -3.628  -1.763  C    QHY  18  
QHY  O    O1   O  0  1  N  N  N  84.942  14.332  24.654   5.208  -1.593  -0.547  O    QHY  19  
QHY  C1   C14  C  0  1  N  N  N  84.472  15.602  25.125   6.230  -2.552  -0.827  C1   QHY  20  
QHY  C16  C15  C  0  1  N  N  N  86.688  14.742  15.680  -5.030  -0.280   2.169  C16  QHY  21  
QHY  C17  C16  C  0  1  N  N  N  87.369  14.684  14.308  -6.362  -0.353   1.418  C17  QHY  22  
QHY  C18  C17  C  0  1  N  N  N  88.417  13.565  14.296  -6.456   0.825   0.444  C18  QHY  23  
QHY  C19  C18  C  0  1  N  N  N  89.397  13.736  15.452  -5.264   0.785  -0.515  C19  QHY  24  
QHY  C2   C19  C  0  1  Y  N  N  84.077  13.271  24.669   5.537  -0.562   0.276  C2   QHY  25  
QHY  C20  C20  C  0  1  N  N  N  86.360  14.502  13.200  -6.437  -1.648   0.651  C20  QHY  26  
QHY  C3   C21  C  0  1  Y  N  N  82.936  13.228  25.452   6.815  -0.476   0.803  C3   QHY  27  
QHY  N5   N6   N  0  1  N  N  N  88.674  13.811  16.722  -4.014   0.859   0.253  N5   QHY  28  
QHY  O1   O2   O  0  1  N  N  N  85.286  15.068  13.188  -7.523  -1.930  -0.086  O1   QHY  29  
QHY  O2   O3   O  0  1  N  N  N  86.761  13.677  12.270  -5.520  -2.433   0.699  O2   QHY  30  
QHY  H1   H1   H  0  1  N  N  N  81.237  12.065  26.021   8.147   0.641   2.048  H1   QHY  31  
QHY  H2   H2   H  0  1  N  N  N  81.844  10.146  24.624   6.475   2.355   2.609  H2   QHY  32  
QHY  H3   H3   H  0  1  N  N  N  83.871  10.213  23.226   4.200   2.214   1.680  H3   QHY  33  
QHY  H4   H4   H  0  1  N  N  N  85.747  10.418  22.133   2.317   1.142   1.734  H4   QHY  34  
QHY  H5   H5   H  0  1  N  N  N  86.547  10.639  23.726   2.517  -0.627   1.764  H5   QHY  35  
QHY  H6   H6   H  0  1  N  N  N  88.151  10.529  21.794   0.156   0.024   1.304  H6   QHY  36  
QHY  H7   H7   H  0  1  N  N  N  88.255  12.056  22.734   0.874  -0.857  -0.067  H7   QHY  37  
QHY  H8   H8   H  0  1  N  N  N  87.034  14.134  21.651   1.604   0.394  -2.040  H8   QHY  38  
QHY  H9   H9   H  0  1  N  N  N  86.264  13.832  20.056   1.404   2.163  -2.070  H9   QHY  39  
QHY  H10  H10  H  0  1  N  N  N  84.625  13.887  21.924   3.764   1.512  -1.610  H10  QHY  40  
QHY  H11  H11  H  0  1  N  N  N  84.665  12.303  21.078   3.046   2.393  -0.240  H11  QHY  41  
QHY  H12  H12  H  0  1  N  N  N  90.326  10.177  18.413  -2.198   1.077  -3.781  H12  QHY  42  
QHY  H13  H13  H  0  1  N  N  N  88.278  15.874  16.599  -2.930  -0.222   1.691  H13  QHY  43  
QHY  H14  H14  H  0  1  N  N  N  87.245  14.963  17.752  -3.909  -1.213   0.584  H14  QHY  44  
QHY  H15  H15  H  0  1  N  N  N  85.257  17.555  25.358   5.347  -3.166  -2.694  H15  QHY  45  
QHY  H16  H16  H  0  1  N  N  N  86.436  16.224  25.611   6.456  -4.359  -1.977  H16  QHY  46  
QHY  H17  H17  H  0  1  N  N  N  85.894  16.640  23.950   4.832  -4.126  -1.286  H17  QHY  47  
QHY  H18  H18  H  0  1  N  N  N  83.619  15.935  24.516   6.559  -3.014   0.104  H18  QHY  48  
QHY  H19  H19  H  0  1  N  N  N  84.161  15.520  26.177   7.074  -2.054  -1.304  H19  QHY  49  
QHY  H20  H20  H  0  1  N  N  N  85.982  15.585  15.702  -4.939  -1.140   2.833  H20  QHY  50  
QHY  H21  H21  H  0  1  N  N  N  86.143  13.803  15.857  -4.993   0.638   2.756  H21  QHY  51  
QHY  H22  H22  H  0  1  N  N  N  87.890  15.639  14.147  -7.186  -0.303   2.130  H22  QHY  52  
QHY  H23  H23  H  0  1  N  N  N  87.910  12.594  14.392  -7.383   0.755  -0.124  H23  QHY  53  
QHY  H24  H24  H  0  1  N  N  N  88.970  13.597  13.346  -6.442   1.761   1.003  H24  QHY  54  
QHY  H25  H25  H  0  1  N  N  N  90.084  12.877  15.476  -5.287  -0.145  -1.083  H25  QHY  55  
QHY  H26  H26  H  0  1  N  N  N  89.972  14.662  15.306  -5.320   1.631  -1.200  H26  QHY  56  
QHY  H27  H27  H  0  1  N  N  N  82.674  14.066  26.081   7.552  -1.225   0.557  H27  QHY  57  
QHY  H28  H28  H  0  1  N  N  N  84.803  14.815  12.410  -7.525  -2.773  -0.561  H28  QHY  58  
#   #
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
QHY  O2   C20  DOUB  N  N   1  
QHY  O1   C20  SING  N  N   2  
QHY  C20  C17  SING  N  N   3  
QHY  C18  C17  SING  N  N   4  
QHY  C18  C19  SING  N  N   5  
QHY  C17  C16  SING  N  N   6  
QHY  C19  N5   SING  N  N   7  
QHY  C16  C15  SING  N  N   8  
QHY  N5   C15  SING  N  N   9  
QHY  N5   C14  SING  N  N  10  
QHY  N3   C14  DOUB  Y  N  11  
QHY  N3   C13  SING  Y  N  12  
QHY  C14  N4   SING  Y  N  13  
QHY  C13  N2   DOUB  Y  N  14  
QHY  N4   C12  DOUB  Y  N  15  
QHY  N2   C12  SING  Y  N  16  
QHY  C12  N1   SING  N  N  17  
QHY  N1   C10  SING  N  N  18  
QHY  N1   C9   SING  N  N  19  
QHY  C10  C11  SING  N  N  20  
QHY  C11  N    SING  N  N  21  
QHY  C9   C8   SING  N  N  22  
QHY  C8   N    SING  N  N  23  
QHY  N    C7   SING  N  N  24  
QHY  C6   C7   DOUB  Y  N  25  
QHY  C6   C5   SING  Y  N  26  
QHY  C7   C2   SING  Y  N  27  
QHY  C5   C4   DOUB  Y  N  28  
QHY  O    C2   SING  N  N  29  
QHY  O    C1   SING  N  N  30  
QHY  C2   C3   DOUB  Y  N  31  
QHY  C    C1   SING  N  N  32  
QHY  C4   C3   SING  Y  N  33  
QHY  C4   H1   SING  N  N  34  
QHY  C5   H2   SING  N  N  35  
QHY  C6   H3   SING  N  N  36  
QHY  C8   H4   SING  N  N  37  
QHY  C8   H5   SING  N  N  38  
QHY  C9   H6   SING  N  N  39  
QHY  C9   H7   SING  N  N  40  
QHY  C10  H8   SING  N  N  41  
QHY  C10  H9   SING  N  N  42  
QHY  C11  H10  SING  N  N  43  
QHY  C11  H11  SING  N  N  44  
QHY  C13  H12  SING  N  N  45  
QHY  C15  H13  SING  N  N  46  
QHY  C15  H14  SING  N  N  47  
QHY  C    H15  SING  N  N  48  
QHY  C    H16  SING  N  N  49  
QHY  C    H17  SING  N  N  50  
QHY  C1   H18  SING  N  N  51  
QHY  C1   H19  SING  N  N  52  
QHY  C16  H20  SING  N  N  53  
QHY  C16  H21  SING  N  N  54  
QHY  C17  H22  SING  N  N  55  
QHY  C18  H23  SING  N  N  56  
QHY  C18  H24  SING  N  N  57  
QHY  C19  H25  SING  N  N  58  
QHY  C19  H26  SING  N  N  59  
QHY  C3   H27  SING  N  N  60  
QHY  O1   H28  SING  N  N  61  
#   #
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
QHY  SMILES            ACDLabs               12.01  "c1cc(c(cc1)N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(O)=O)OCC"  
QHY  InChI             InChI                 1.03   "InChI=1S/C21H28N6O3/c1-2-30-18-6-4-3-5-17(18)25-11-13-27(14-12-25)21-23-15-22-20(24-21)26-9-7-16(8-10-26)19(28)29/h3-6,15-16H,2,7-14H2,1H3,(H,28,29)"  
QHY  InChIKey          InChI                 1.03   MFDIQEKYAZCUMU-UHFFFAOYSA-N  
QHY  SMILES_CANONICAL  CACTVS                3.385  "CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(O)=O"  
QHY  SMILES            CACTVS                3.385  "CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(O)=O"  
QHY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(=O)O"  
QHY  SMILES            "OpenEye OEToolkits"  2.0.7  "CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(=O)O"  
#   #
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
QHY  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl}piperidine-4-carboxylic acid"  
QHY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QHY  "Create component"  2019-11-04  RCSB  
QHY  "Initial release"   2020-05-06  RCSB  
##
