data_GQY
#

_chem_comp.id                                   GQY
_chem_comp.name                                 2-methoxy-4-morpholin-4-yl-aniline
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H16 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-06-01
_chem_comp.pdbx_modified_date                   2019-04-05
_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                       208.257
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GQY
_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       5QHT
_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
GQY  N1   N1   N  0  1  N  N  N  12.971  44.663  32.121   3.909  -1.339  -0.325  N1   GQY   1  
GQY  C4   C1   C  0  1  Y  N  N  15.909  42.200  30.423  -0.105  -0.317   0.203  C4   GQY   2  
GQY  C5   C2   C  0  1  Y  N  N  14.840  42.668  29.650   0.255  -1.642   0.002  C5   GQY   3  
GQY  C6   C3   C  0  1  Y  N  N  13.866  43.475  30.199   1.584  -1.980  -0.173  C6   GQY   4  
GQY  C7   C4   C  0  1  Y  N  N  13.941  43.845  31.539   2.560  -0.995  -0.148  C7   GQY   5  
GQY  C8   C5   C  0  1  N  N  N  17.566  40.294  30.566  -2.309  -1.170   0.312  C8   GQY   6  
GQY  C10  C6   C  0  1  N  N  N  18.136  40.395  27.970  -3.335   1.406  -0.360  C10  GQY   7  
GQY  C1   C7   C  0  1  N  N  N  16.100  43.590  34.500   2.715   2.645   0.291  C1   GQY   8  
GQY  O1   O1   O  0  1  N  N  N  14.992  43.836  33.633   3.157   1.303   0.079  O1   GQY   9  
GQY  C2   C8   C  0  1  Y  N  N  15.021  43.412  32.334   2.201   0.335   0.054  C2   GQY  10  
GQY  C3   C9   C  0  1  Y  N  N  15.988  42.585  31.772   0.869   0.672   0.230  C3   GQY  11  
GQY  N2   N2   N  0  1  N  N  N  16.929  41.385  29.842  -1.452   0.023   0.375  N2   GQY  12  
GQY  C9   C10  C  0  1  N  N  N  19.024  40.193  30.174  -3.763  -0.762   0.563  C9   GQY  13  
GQY  O2   O2   O  0  1  N  N  N  19.224  39.965  28.779  -4.147   0.230  -0.393  O2   GQY  14  
GQY  C11  C11  C  0  1  N  N  N  17.458  41.633  28.506  -1.874   1.020  -0.620  C11  GQY  15  
GQY  H1   H1   H  0  1  N  N  N  13.197  44.816  33.083   4.159  -2.265  -0.465  H1   GQY  16  
GQY  H2   H2   H  0  1  N  N  N  12.944  45.540  31.642   4.591  -0.649  -0.311  H2   GQY  17  
GQY  H3   H3   H  0  1  N  N  N  14.777  42.393  28.608  -0.503  -2.411  -0.018  H3   GQY  18  
GQY  H4   H4   H  0  1  N  N  N  13.044  43.820  29.589   1.863  -3.012  -0.330  H4   GQY  19  
GQY  H5   H5   H  0  1  N  N  N  17.492  40.482  31.647  -2.225  -1.627  -0.674  H5   GQY  20  
GQY  H6   H6   H  0  1  N  N  N  17.057  39.350  30.323  -1.995  -1.884   1.073  H6   GQY  21  
GQY  H7   H7   H  0  1  N  N  N  17.395  39.584  27.918  -3.670   2.102  -1.129  H7   GQY  22  
GQY  H8   H8   H  0  1  N  N  N  18.514  40.611  26.960  -3.418   1.878   0.620  H8   GQY  23  
GQY  H9   H9   H  0  1  N  N  N  15.886  44.005  35.496   2.029   2.932  -0.505  H9   GQY  24  
GQY  H10  H10  H  0  1  N  N  N  16.267  42.506  34.583   2.205   2.713   1.252  H10  GQY  25  
GQY  H11  H11  H  0  1  N  N  N  17.001  44.069  34.089   3.576   3.315   0.289  H11  GQY  26  
GQY  H12  H12  H  0  1  N  N  N  16.809  42.235  32.380   0.588   1.703   0.386  H12  GQY  27  
GQY  H13  H13  H  0  1  N  N  N  19.478  39.360  30.731  -4.409  -1.634   0.462  H13  GQY  28  
GQY  H14  H14  H  0  1  N  N  N  19.524  41.133  30.448  -3.858  -0.354   1.570  H14  GQY  29  
GQY  H15  H15  H  0  1  N  N  N  18.188  42.455  28.552  -1.783   0.598  -1.620  H15  GQY  30  
GQY  H16  H16  H  0  1  N  N  N  16.632  41.913  27.835  -1.244   1.906  -0.539  H16  GQY  31  
#   #
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
GQY  C10  C11  SING  N  N   1  
GQY  C10  O2   SING  N  N   2  
GQY  C11  N2   SING  N  N   3  
GQY  O2   C9   SING  N  N   4  
GQY  C5   C6   DOUB  Y  N   5  
GQY  C5   C4   SING  Y  N   6  
GQY  N2   C4   SING  N  N   7  
GQY  N2   C8   SING  N  N   8  
GQY  C9   C8   SING  N  N   9  
GQY  C6   C7   SING  Y  N  10  
GQY  C4   C3   DOUB  Y  N  11  
GQY  C7   N1   SING  N  N  12  
GQY  C7   C2   DOUB  Y  N  13  
GQY  C3   C2   SING  Y  N  14  
GQY  C2   O1   SING  N  N  15  
GQY  O1   C1   SING  N  N  16  
GQY  N1   H1   SING  N  N  17  
GQY  N1   H2   SING  N  N  18  
GQY  C5   H3   SING  N  N  19  
GQY  C6   H4   SING  N  N  20  
GQY  C8   H5   SING  N  N  21  
GQY  C8   H6   SING  N  N  22  
GQY  C10  H7   SING  N  N  23  
GQY  C10  H8   SING  N  N  24  
GQY  C1   H9   SING  N  N  25  
GQY  C1   H10  SING  N  N  26  
GQY  C1   H11  SING  N  N  27  
GQY  C3   H12  SING  N  N  28  
GQY  C9   H13  SING  N  N  29  
GQY  C9   H14  SING  N  N  30  
GQY  C11  H15  SING  N  N  31  
GQY  C11  H16  SING  N  N  32  
#   #
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
GQY  InChI             InChI                 1.03   "InChI=1S/C11H16N2O2/c1-14-11-8-9(2-3-10(11)12)13-4-6-15-7-5-13/h2-3,8H,4-7,12H2,1H3"  
GQY  InChIKey          InChI                 1.03   BQTMHUUWYHEPNQ-UHFFFAOYSA-N  
GQY  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(ccc1N)N2CCOCC2"  
GQY  SMILES            CACTVS                3.385  "COc1cc(ccc1N)N2CCOCC2"  
GQY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COc1cc(ccc1N)N2CCOCC2"  
GQY  SMILES            "OpenEye OEToolkits"  2.0.6  "COc1cc(ccc1N)N2CCOCC2"  
#
_pdbx_chem_comp_identifier.comp_id          GQY
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       2-methoxy-4-morpholin-4-yl-aniline
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GQY  "Create component"  2018-06-01  RCSB  
GQY  "Initial release"   2019-04-10  RCSB  
##
