data_OQE
#

_chem_comp.id                                   OQE
_chem_comp.name                                 "[2-[2-oxidanylidene-2-(2-phenylethylamino)ethoxy]phenyl]phosphonic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H18 N O5 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-27
_chem_comp.pdbx_modified_date                   2020-09-11
_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                       335.292
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OQE
_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       6YGJ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
OQE  C05   C1   C  0  1  Y  N  N   7.498  4.167  19.139  -4.095   0.179  -0.011  C05   OQE   1  
OQE  C06   C2   C  0  1  Y  N  N   7.019  5.058  20.162  -2.960   0.976  -0.004  C06   OQE   2  
OQE  C08   C3   C  0  1  N  N  N   7.454  3.870  22.222  -0.603   1.286   0.002  C08   OQE   3  
OQE  C09   C4   C  0  1  N  N  N   8.662  4.665  22.742   0.670   0.479  -0.002  C09   OQE   4  
OQE  C11   C5   C  0  1  N  N  N  10.308  2.705  22.406   3.101   0.318   0.001  C11   OQE   5  
OQE  C12   C6   C  0  1  N  N  N  11.484  2.712  21.413   4.305   1.263   0.009  C12   OQE   6  
OQE  C13   C7   C  0  1  Y  N  N  12.912  2.725  21.988   5.577   0.455   0.005  C13   OQE   7  
OQE  C14   C8   C  0  1  Y  N  N  13.353  3.784  22.775   6.162   0.093  -1.193  C14   OQE   8  
OQE  C15   C9   C  0  1  Y  N  N  14.667  3.796  23.252   7.329  -0.648  -1.197  C15   OQE   9  
OQE  C16   C10  C  0  1  Y  N  N  15.543  2.754  22.953   7.911  -1.027  -0.001  C16   OQE  10  
OQE  C17   C11  C  0  1  Y  N  N  15.102  1.704  22.161   7.326  -0.664   1.198  C17   OQE  11  
OQE  C18   C12  C  0  1  Y  N  N  13.792  1.690  21.673   6.162   0.081   1.201  C18   OQE  12  
OQE  C20   C13  C  0  1  Y  N  N   7.010  6.464  19.956  -3.085   2.357   0.005  C20   OQE  13  
OQE  C21   C14  C  0  1  Y  N  N   7.442  7.019  18.753  -4.339   2.936   0.008  C21   OQE  14  
OQE  C22   C15  C  0  1  Y  N  N   7.892  6.159  17.731  -5.470   2.139   0.001  C22   OQE  15  
OQE  C23   C16  C  0  1  Y  N  N   7.921  4.764  17.929  -5.347   0.762  -0.014  C23   OQE  16  
OQE  N10   N1   N  0  1  N  N  N   9.992  4.062  22.796   1.864   1.103   0.004  N10   OQE  17  
OQE  O01   O1   O  0  1  N  N  N   6.130  1.718  19.093  -3.890  -2.174   1.490  O01   OQE  18  
OQE  O03   O2   O  0  1  N  N  N   8.164  1.516  18.052  -5.095  -2.221  -0.728  O03   OQE  19  
OQE  O04   O3   O  0  1  N  N  N   8.211  1.779  20.429  -2.578  -2.042  -0.785  O04   OQE  20  
OQE  O07   O4   O  0  1  N  N  N   6.543  4.654  21.468  -1.727   0.404  -0.006  O07   OQE  21  
OQE  O19   O5   O  0  1  N  N  N   8.526  5.780  23.156   0.619  -0.733  -0.010  O19   OQE  22  
OQE  P02   P1   P  0  1  N  N  N   7.525  2.263  19.192  -3.936  -1.628  -0.024  P02   OQE  23  
OQE  H082  H1   H  0  0  N  N  N   6.918  3.447  23.084  -0.636   1.909   0.896  H082  OQE  24  
OQE  H081  H2   H  0  0  N  N  N   7.823  3.054  21.583  -0.633   1.921  -0.884  H081  OQE  25  
OQE  H111  H3   H  0  0  N  N  N   9.429  2.247  21.929   3.134  -0.305  -0.893  H111  OQE  26  
OQE  H112  H4   H  0  0  N  N  N  10.585  2.123  23.297   3.131  -0.317   0.886  H112  OQE  27  
OQE  H122  H5   H  0  0  N  N  N  11.376  3.608  20.784   4.274   1.897  -0.877  H122  OQE  28  
OQE  H121  H6   H  0  0  N  N  N  11.391  1.811  20.788   4.272   1.885   0.903  H121  OQE  29  
OQE  H141  H7   H  0  0  N  N  N  12.682  4.595  23.017   5.708   0.388  -2.127  H141  OQE  30  
OQE  H151  H8   H  0  0  N  N  N  15.007  4.622  23.859   7.787  -0.932  -2.133  H151  OQE  31  
OQE  H161  H9   H  0  0  N  N  N  16.554  2.764  23.334   8.823  -1.606  -0.004  H161  OQE  32  
OQE  H171  H10  H  0  0  N  N  N  15.774  0.893  21.920   7.780  -0.960   2.132  H171  OQE  33  
OQE  H181  H11  H  0  0  N  N  N  13.460  0.874  21.049   5.707   0.368   2.137  H181  OQE  34  
OQE  H201  H12  H  0  0  N  N  N   6.662  7.114  20.746  -2.203   2.980   0.011  H201  OQE  35  
OQE  H211  H13  H  0  0  N  N  N   7.432  8.089  18.606  -4.437   4.011   0.015  H211  OQE  36  
OQE  H221  H14  H  0  0  N  N  N   8.217  6.573  16.788  -6.449   2.593  -0.001  H221  OQE  37  
OQE  H231  H15  H  0  0  N  N  N   8.278  4.130  17.131  -6.232   0.142  -0.019  H231  OQE  38  
OQE  H101  H16  H  0  0  N  N  N  10.743  4.632  23.129   1.905   2.072   0.011  H101  OQE  39  
OQE  H1    H17  H  0  1  N  N  N   6.082  1.098  18.375  -3.154  -1.827   2.011  H1    OQE  40  
OQE  H2    H18  H  0  1  N  N  N   8.867  1.133  20.196  -2.428  -2.996  -0.830  H2    OQE  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
OQE  C22  C23   DOUB  Y  N   1  
OQE  C22  C21   SING  Y  N   2  
OQE  C23  C05   SING  Y  N   3  
OQE  O03  P02   DOUB  N  N   4  
OQE  C21  C20   DOUB  Y  N   5  
OQE  O01  P02   SING  N  N   6  
OQE  C05  P02   SING  N  N   7  
OQE  C05  C06   DOUB  Y  N   8  
OQE  P02  O04   SING  N  N   9  
OQE  C20  C06   SING  Y  N  10  
OQE  C06  O07   SING  N  N  11  
OQE  C12  C13   SING  N  N  12  
OQE  C12  C11   SING  N  N  13  
OQE  O07  C08   SING  N  N  14  
OQE  C18  C13   DOUB  Y  N  15  
OQE  C18  C17   SING  Y  N  16  
OQE  C13  C14   SING  Y  N  17  
OQE  C17  C16   DOUB  Y  N  18  
OQE  C08  C09   SING  N  N  19  
OQE  C11  N10   SING  N  N  20  
OQE  C09  N10   SING  N  N  21  
OQE  C09  O19   DOUB  N  N  22  
OQE  C14  C15   DOUB  Y  N  23  
OQE  C16  C15   SING  Y  N  24  
OQE  C08  H082  SING  N  N  25  
OQE  C08  H081  SING  N  N  26  
OQE  C11  H111  SING  N  N  27  
OQE  C11  H112  SING  N  N  28  
OQE  C12  H122  SING  N  N  29  
OQE  C12  H121  SING  N  N  30  
OQE  C14  H141  SING  N  N  31  
OQE  C15  H151  SING  N  N  32  
OQE  C16  H161  SING  N  N  33  
OQE  C17  H171  SING  N  N  34  
OQE  C18  H181  SING  N  N  35  
OQE  C20  H201  SING  N  N  36  
OQE  C21  H211  SING  N  N  37  
OQE  C22  H221  SING  N  N  38  
OQE  C23  H231  SING  N  N  39  
OQE  N10  H101  SING  N  N  40  
OQE  O01  H1    SING  N  N  41  
OQE  O04  H2    SING  N  N  42  
#   #
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
OQE  InChI             InChI                 1.03   "InChI=1S/C16H18NO5P/c18-16(17-11-10-13-6-2-1-3-7-13)12-22-14-8-4-5-9-15(14)23(19,20)21/h1-9H,10-12H2,(H,17,18)(H2,19,20,21)"  
OQE  InChIKey          InChI                 1.03   FRNXSTXSXYWTDK-UHFFFAOYSA-N  
OQE  SMILES_CANONICAL  CACTVS                3.385  "O[P](O)(=O)c1ccccc1OCC(=O)NCCc2ccccc2"  
OQE  SMILES            CACTVS                3.385  "O[P](O)(=O)c1ccccc1OCC(=O)NCCc2ccccc2"  
OQE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CCNC(=O)COc2ccccc2P(=O)(O)O"  
OQE  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CCNC(=O)COc2ccccc2P(=O)(O)O"  
#
_pdbx_chem_comp_identifier.comp_id          OQE
_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       "[2-[2-oxidanylidene-2-(2-phenylethylamino)ethoxy]phenyl]phosphonic 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
OQE  "Create component"  2020-03-27  PDBE  
OQE  "Initial release"   2020-09-16  RCSB  
##
