data_IJE
#

_chem_comp.id                                   IJE
_chem_comp.name                                 "{2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl}phosphonic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H24 N3 O5 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-29
_chem_comp.pdbx_modified_date                   2021-05-28
_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                       381.363
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    IJE
_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       6XKD
_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
IJE  O27  O1   O  0  1  N  N  N  -3.698  35.051  39.877  -6.038  -2.091  -0.400  O27  IJE   1  
IJE  P24  P1   P  0  1  N  N  N  -3.666  33.637  39.320  -6.331  -0.519  -0.219  P24  IJE   2  
IJE  O25  O2   O  0  1  N  N  N  -5.128  33.256  39.353  -7.407  -0.043  -1.317  O25  IJE   3  
IJE  O26  O3   O  0  1  N  N  N  -3.092  33.483  37.878  -6.868  -0.271   1.138  O26  IJE   4  
IJE  C23  C1   C  0  1  N  N  N  -2.778  32.596  40.523  -4.782   0.418  -0.440  C23  IJE   5  
IJE  C22  C2   C  0  1  N  N  N  -2.217  31.323  39.893  -3.803   0.056   0.680  C22  IJE   6  
IJE  C19  C3   C  0  1  N  N  N  -2.535  30.080  40.719  -2.504   0.842   0.494  C19  IJE   7  
IJE  C18  C4   C  0  1  N  N  N  -3.937  29.600  40.350  -1.571   0.574   1.678  C18  IJE   8  
IJE  C17  C5   C  0  1  N  N  N  -4.263  28.213  40.897  -0.249   1.314   1.458  C17  IJE   9  
IJE  C20  C6   C  0  1  N  N  N  -1.472  29.023  40.418  -1.817   0.396  -0.800  C20  IJE  10  
IJE  C21  C7   C  0  1  N  N  N  -1.846  27.595  40.848  -0.488   1.141  -0.949  C21  IJE  11  
IJE  N16  N1   N  0  1  N  N  N  -3.209  27.354  40.395   0.370   0.851   0.209  N16  IJE  12  
IJE  C11  C8   C  0  1  Y  N  N  -3.517  26.325  39.491   1.624   1.402   0.045  C11  IJE  13  
IJE  C2   C9   C  0  1  Y  N  N  -4.350  25.163  39.865   2.776   0.581  -0.013  C2   IJE  14  
IJE  N12  N2   N  0  1  Y  N  N  -3.070  26.359  38.223   1.782   2.714  -0.067  N12  IJE  15  
IJE  C13  C10  C  0  1  Y  N  N  -3.352  25.393  37.332   2.979   3.255  -0.230  C13  IJE  16  
IJE  N14  N3   N  0  1  Y  N  N  -4.077  24.313  37.595   4.080   2.545  -0.291  N14  IJE  17  
IJE  C3   C11  C  0  1  Y  N  N  -4.598  24.154  38.812   4.035   1.208  -0.183  C3   IJE  18  
IJE  C4   C12  C  0  1  Y  N  N  -5.355  23.041  39.061   5.192   0.422  -0.244  C4   IJE  19  
IJE  C5   C13  C  0  1  Y  N  N  -5.884  22.873  40.320   5.090  -0.947  -0.127  C5   IJE  20  
IJE  O9   O4   O  0  1  N  N  N  -6.632  21.750  40.483   6.211  -1.711  -0.186  O9   IJE  21  
IJE  C10  C14  C  0  1  N  N  N  -7.324  21.398  39.274   7.453  -1.029  -0.370  C10  IJE  22  
IJE  C6   C15  C  0  1  Y  N  N  -5.647  23.879  41.395   3.841  -1.559   0.052  C6   IJE  23  
IJE  C1   C16  C  0  1  Y  N  N  -4.877  25.006  41.134   2.698  -0.813   0.090  C1   IJE  24  
IJE  O7   O5   O  0  1  N  N  N  -6.168  23.705  42.645   3.766  -2.912   0.165  O7   IJE  25  
IJE  C8   C17  C  0  1  N  N  N  -5.732  24.578  43.693   2.466  -3.476   0.346  C8   IJE  26  
IJE  H1   H1   H  0  1  N  N  N  -3.347  35.654  39.232  -5.683  -2.327  -1.268  H1   IJE  27  
IJE  H2   H2   H  0  1  N  N  N  -5.408  32.997  38.483  -8.257  -0.500  -1.259  H2   IJE  28  
IJE  H3   H3   H  0  1  N  N  N  -1.945  33.177  40.945  -4.340   0.167  -1.404  H3   IJE  29  
IJE  H4   H4   H  0  1  N  N  N  -3.474  32.315  41.327  -4.995   1.486  -0.405  H4   IJE  30  
IJE  H5   H5   H  0  1  N  N  N  -2.653  31.203  38.890  -4.245   0.307   1.644  H5   IJE  31  
IJE  H6   H6   H  0  1  N  N  N  -1.125  31.422  39.808  -3.590  -1.012   0.645  H6   IJE  32  
IJE  H7   H7   H  0  1  N  N  N  -2.505  30.334  41.789  -2.727   1.908   0.440  H7   IJE  33  
IJE  H8   H8   H  0  1  N  N  N  -4.669  30.315  40.754  -2.037   0.929   2.597  H8   IJE  34  
IJE  H9   H9   H  0  1  N  N  N  -4.019  29.571  39.253  -1.380  -0.496   1.756  H9   IJE  35  
IJE  H10  H10  H  0  1  N  N  N  -4.264  28.222  41.997  -0.439   2.385   1.393  H10  IJE  36  
IJE  H11  H11  H  0  1  N  N  N  -5.244  27.874  40.532   0.423   1.114   2.292  H11  IJE  37  
IJE  H12  H12  H  0  1  N  N  N  -1.292  29.018  39.333  -1.630  -0.677  -0.762  H12  IJE  38  
IJE  H13  H13  H  0  1  N  N  N  -0.548  29.308  40.942  -2.459   0.625  -1.650  H13  IJE  39  
IJE  H14  H14  H  0  1  N  N  N  -1.791  27.504  41.943   0.010   0.816  -1.862  H14  IJE  40  
IJE  H15  H15  H  0  1  N  N  N  -1.161  26.870  40.385  -0.677   2.214  -1.000  H15  IJE  41  
IJE  H16  H16  H  0  1  N  N  N  -2.961  25.504  36.331   3.052   4.329  -0.321  H16  IJE  42  
IJE  H17  H17  H  0  1  N  N  N  -5.533  22.310  38.286   6.158   0.885  -0.383  H17  IJE  43  
IJE  H18  H18  H  0  1  N  N  N  -7.917  20.487  39.442   8.266  -1.755  -0.400  H18  IJE  44  
IJE  H19  H19  H  0  1  N  N  N  -7.992  22.222  38.981   7.427  -0.474  -1.308  H19  IJE  45  
IJE  H20  H20  H  0  1  N  N  N  -6.593  21.216  38.473   7.614  -0.338   0.457  H20  IJE  46  
IJE  H21  H21  H  0  1  N  N  N  -4.695  25.741  41.904   1.740  -1.295   0.220  H21  IJE  47  
IJE  H22  H22  H  0  1  N  N  N  -6.241  24.309  44.630   2.547  -4.560   0.421  H22  IJE  48  
IJE  H23  H23  H  0  1  N  N  N  -4.645  24.478  43.825   2.022  -3.081   1.260  H23  IJE  49  
IJE  H24  H24  H  0  1  N  N  N  -5.975  25.618  43.429   1.835  -3.217  -0.505  H24  IJE  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
IJE  C13  N14  DOUB  Y  N   1  
IJE  C13  N12  SING  Y  N   2  
IJE  N14  C3   SING  Y  N   3  
IJE  O26  P24  DOUB  N  N   4  
IJE  N12  C11  DOUB  Y  N   5  
IJE  C3   C4   SING  Y  N   6  
IJE  C3   C2   DOUB  Y  N   7  
IJE  C4   C5   DOUB  Y  N   8  
IJE  C10  O9   SING  N  N   9  
IJE  P24  O25  SING  N  N  10  
IJE  P24  O27  SING  N  N  11  
IJE  P24  C23  SING  N  N  12  
IJE  C11  C2   SING  Y  N  13  
IJE  C11  N16  SING  N  N  14  
IJE  C2   C1   SING  Y  N  15  
IJE  C22  C23  SING  N  N  16  
IJE  C22  C19  SING  N  N  17  
IJE  C5   O9   SING  N  N  18  
IJE  C5   C6   SING  Y  N  19  
IJE  C18  C19  SING  N  N  20  
IJE  C18  C17  SING  N  N  21  
IJE  N16  C21  SING  N  N  22  
IJE  N16  C17  SING  N  N  23  
IJE  C20  C19  SING  N  N  24  
IJE  C20  C21  SING  N  N  25  
IJE  C1   C6   DOUB  Y  N  26  
IJE  C6   O7   SING  N  N  27  
IJE  O7   C8   SING  N  N  28  
IJE  O27  H1   SING  N  N  29  
IJE  O25  H2   SING  N  N  30  
IJE  C23  H3   SING  N  N  31  
IJE  C23  H4   SING  N  N  32  
IJE  C22  H5   SING  N  N  33  
IJE  C22  H6   SING  N  N  34  
IJE  C19  H7   SING  N  N  35  
IJE  C18  H8   SING  N  N  36  
IJE  C18  H9   SING  N  N  37  
IJE  C17  H10  SING  N  N  38  
IJE  C17  H11  SING  N  N  39  
IJE  C20  H12  SING  N  N  40  
IJE  C20  H13  SING  N  N  41  
IJE  C21  H14  SING  N  N  42  
IJE  C21  H15  SING  N  N  43  
IJE  C13  H16  SING  N  N  44  
IJE  C4   H17  SING  N  N  45  
IJE  C10  H18  SING  N  N  46  
IJE  C10  H19  SING  N  N  47  
IJE  C10  H20  SING  N  N  48  
IJE  C1   H21  SING  N  N  49  
IJE  C8   H22  SING  N  N  50  
IJE  C8   H23  SING  N  N  51  
IJE  C8   H24  SING  N  N  52  
#   #
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
IJE  SMILES            ACDLabs               12.01  "OP(O)(CCC1CCN(CC1)c3c2cc(c(cc2ncn3)OC)OC)=O"  
IJE  InChI             InChI                 1.03   "InChI=1S/C17H24N3O5P/c1-24-15-9-13-14(10-16(15)25-2)18-11-19-17(13)20-6-3-12(4-7-20)5-8-26(21,22)23/h9-12H,3-8H2,1-2H3,(H2,21,22,23)"  
IJE  InChIKey          InChI                 1.03   SNLWMWQNJTVWKD-UHFFFAOYSA-N  
IJE  SMILES_CANONICAL  CACTVS                3.385  "COc1cc2ncnc(N3CCC(CC3)CC[P](O)(O)=O)c2cc1OC"  
IJE  SMILES            CACTVS                3.385  "COc1cc2ncnc(N3CCC(CC3)CC[P](O)(O)=O)c2cc1OC"  
IJE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CCP(=O)(O)O"  
IJE  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CCP(=O)(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
IJE  "SYSTEMATIC NAME"  ACDLabs               12.01  "{2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl}phosphonic acid"  
IJE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic 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
IJE  "Create component"  2020-06-29  RCSB  
IJE  "Initial release"   2021-06-02  RCSB  
##
