data_O6Y
#

_chem_comp.id                                   O6Y
_chem_comp.name                                 "2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H20 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-14
_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                       336.384
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O6Y
_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       6PBI
_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
O6Y  C11  C1   C  0  1  Y  N  N  19.979   -8.888   1.329  -1.284   1.676   0.212  C11  O6Y   1  
O6Y  C12  C2   C  0  1  Y  N  N  21.297   -8.586   1.653  -0.304   2.653   0.307  C12  O6Y   2  
O6Y  C13  C3   C  0  1  Y  N  N  21.810   -7.323   1.379   0.996   2.364  -0.060  C13  O6Y   3  
O6Y  C14  C4   C  0  1  Y  N  N  21.066   -6.314   0.766   1.321   1.102  -0.522  C14  O6Y   4  
O6Y  C15  C5   C  0  1  Y  N  N  19.762   -6.649   0.433   0.346   0.126  -0.618  C15  O6Y   5  
O6Y  C16  C6   C  0  1  Y  N  N  19.224   -7.906   0.697  -0.954   0.408  -0.247  C16  O6Y   6  
O6Y  C17  C7   C  0  1  N  N  N  21.640   -4.963   0.454   2.740   0.790  -0.923  C17  O6Y   7  
O6Y  C21  C8   C  0  1  N  N  N  21.878   -1.323   1.977   5.492   0.046  -1.139  C21  O6Y   8  
O6Y  C22  C9   C  0  1  N  N  N  21.842   -0.013   1.174   6.191  -1.286  -1.436  C22  O6Y   9  
O6Y  C24  C10  C  0  1  N  N  N  22.735   -0.920  -0.730   6.251  -1.884   0.887  C24  O6Y  10  
O6Y  C25  C11  C  0  1  N  N  N  22.979   -2.275  -0.047   5.554  -0.582   1.304  C25  O6Y  11  
O6Y  C01  C12  C  0  1  N  N  N  18.786  -14.207   4.232  -5.915  -0.372  -2.097  C01  O6Y  12  
O6Y  C02  C13  C  0  1  Y  N  N  18.953  -12.724   4.138  -5.140  -0.198  -0.817  C02  O6Y  13  
O6Y  C03  C14  C  0  1  Y  N  N  19.132  -12.094   2.914  -4.202   0.805  -0.710  C03  O6Y  14  
O6Y  C04  C15  C  0  1  Y  N  N  19.293  -10.711   2.813  -3.487   0.967   0.471  C04  O6Y  15  
O6Y  C05  C16  C  0  1  Y  N  N  19.273   -9.920   3.962  -3.714   0.118   1.548  C05  O6Y  16  
O6Y  C06  C17  C  0  1  Y  N  N  19.098  -10.531   5.203  -4.649  -0.888   1.449  C06  O6Y  17  
O6Y  C07  C18  C  0  1  Y  N  N  18.942  -11.916   5.288  -5.375  -1.050   0.265  C07  O6Y  18  
O6Y  C08  C19  C  0  1  N  N  N  18.766  -12.536   6.559  -6.354  -2.090   0.160  C08  O6Y  19  
O6Y  C18  C20  C  0  1  N  N  N  21.430   -3.772   1.363   3.497   0.272   0.273  C18  O6Y  20  
O6Y  N09  N1   N  0  1  N  N  N  18.626  -13.037   7.589  -7.130  -2.915   0.077  N09  O6Y  21  
O6Y  N20  N2   N  0  1  N  N  N  22.062   -2.538   1.104   4.794  -0.074   0.151  N20  O6Y  22  
O6Y  O10  O1   O  0  1  N  N  N  19.451  -10.137   1.567  -2.563   1.957   0.573  O10  O6Y  23  
O6Y  O19  O2   O  0  1  N  N  N  20.703   -3.871   2.350   2.939   0.167   1.344  O19  O6Y  24  
O6Y  O23  O3   O  0  1  N  N  N  21.632   -0.289  -0.179   6.994  -1.657  -0.313  O23  O6Y  25  
O6Y  H1   H1   H  0  1  N  N  N  21.923   -9.333   2.118  -0.557   3.639   0.668  H1   O6Y  26  
O6Y  H2   H2   H  0  1  N  N  N  22.833   -7.113   1.654   1.759   3.125   0.014  H2   O6Y  27  
O6Y  H3   H3   H  0  1  N  N  N  19.141   -5.908  -0.049   0.603  -0.860  -0.976  H3   O6Y  28  
O6Y  H4   H4   H  0  1  N  N  N  18.206   -8.121   0.407  -1.715  -0.354  -0.322  H4   O6Y  29  
O6Y  H5   H5   H  0  1  N  N  N  22.728   -5.102   0.375   2.738   0.034  -1.707  H5   O6Y  30  
O6Y  H6   H6   H  0  1  N  N  N  21.235   -4.676  -0.528   3.220   1.696  -1.293  H6   O6Y  31  
O6Y  H7   H7   H  0  1  N  N  N  20.930   -1.425   2.526   6.231   0.845  -1.084  H7   O6Y  32  
O6Y  H8   H8   H  0  1  N  N  N  22.713   -1.274   2.692   4.772   0.266  -1.927  H8   O6Y  33  
O6Y  H9   H9   H  0  1  N  N  N  22.800    0.515   1.294   5.443  -2.057  -1.620  H9   O6Y  34  
O6Y  H10  H10  H  0  1  N  N  N  21.025    0.621   1.548   6.825  -1.175  -2.317  H10  O6Y  35  
O6Y  H11  H11  H  0  1  N  N  N  22.560   -1.083  -1.804   6.929  -2.204   1.679  H11  O6Y  36  
O6Y  H12  H12  H  0  1  N  N  N  23.621   -0.282  -0.595   5.504  -2.657   0.712  H12  O6Y  37  
O6Y  H13  H13  H  0  1  N  N  N  22.838   -3.071  -0.793   4.875  -0.779   2.134  H13  O6Y  38  
O6Y  H14  H14  H  0  1  N  N  N  24.015   -2.297   0.322   6.299   0.154   1.605  H14  O6Y  39  
O6Y  H15  H15  H  0  1  N  N  N  19.772  -14.681   4.346  -6.824   0.229  -2.056  H15  O6Y  40  
O6Y  H16  H16  H  0  1  N  N  N  18.160  -14.451   5.103  -5.304  -0.049  -2.939  H16  O6Y  41  
O6Y  H17  H17  H  0  1  N  N  N  18.303  -14.580   3.317  -6.179  -1.422  -2.222  H17  O6Y  42  
O6Y  H18  H18  H  0  1  N  N  N  19.147  -12.691   2.014  -4.022   1.467  -1.544  H18  O6Y  43  
O6Y  H19  H19  H  0  1  N  N  N  19.391   -8.849   3.891  -3.156   0.247   2.463  H19  O6Y  44  
O6Y  H20  H20  H  0  1  N  N  N  19.083   -9.931   6.101  -4.825  -1.547   2.286  H20  O6Y  45  
#   #
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
O6Y  C24  O23  SING  N  N   1  
O6Y  C24  C25  SING  N  N   2  
O6Y  O23  C22  SING  N  N   3  
O6Y  C25  N20  SING  N  N   4  
O6Y  C15  C16  DOUB  Y  N   5  
O6Y  C15  C14  SING  Y  N   6  
O6Y  C17  C14  SING  N  N   7  
O6Y  C17  C18  SING  N  N   8  
O6Y  C16  C11  SING  Y  N   9  
O6Y  C14  C13  DOUB  Y  N  10  
O6Y  N20  C18  SING  N  N  11  
O6Y  N20  C21  SING  N  N  12  
O6Y  C22  C21  SING  N  N  13  
O6Y  C11  O10  SING  N  N  14  
O6Y  C11  C12  DOUB  Y  N  15  
O6Y  C18  O19  DOUB  N  N  16  
O6Y  C13  C12  SING  Y  N  17  
O6Y  O10  C04  SING  N  N  18  
O6Y  C04  C03  DOUB  Y  N  19  
O6Y  C04  C05  SING  Y  N  20  
O6Y  C03  C02  SING  Y  N  21  
O6Y  C05  C06  DOUB  Y  N  22  
O6Y  C02  C01  SING  N  N  23  
O6Y  C02  C07  DOUB  Y  N  24  
O6Y  C06  C07  SING  Y  N  25  
O6Y  C07  C08  SING  N  N  26  
O6Y  C08  N09  TRIP  N  N  27  
O6Y  C12  H1   SING  N  N  28  
O6Y  C13  H2   SING  N  N  29  
O6Y  C15  H3   SING  N  N  30  
O6Y  C16  H4   SING  N  N  31  
O6Y  C17  H5   SING  N  N  32  
O6Y  C17  H6   SING  N  N  33  
O6Y  C21  H7   SING  N  N  34  
O6Y  C21  H8   SING  N  N  35  
O6Y  C22  H9   SING  N  N  36  
O6Y  C22  H10  SING  N  N  37  
O6Y  C24  H11  SING  N  N  38  
O6Y  C24  H12  SING  N  N  39  
O6Y  C25  H13  SING  N  N  40  
O6Y  C25  H14  SING  N  N  41  
O6Y  C01  H15  SING  N  N  42  
O6Y  C01  H16  SING  N  N  43  
O6Y  C01  H17  SING  N  N  44  
O6Y  C03  H18  SING  N  N  45  
O6Y  C05  H19  SING  N  N  46  
O6Y  C06  H20  SING  N  N  47  
#   #
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
O6Y  SMILES            ACDLabs               12.01  "c2(Oc1cc(C)c(cc1)C#N)ccc(cc2)CC(=O)N3CCOCC3"  
O6Y  InChI             InChI                 1.03   "InChI=1S/C20H20N2O3/c1-15-12-19(7-4-17(15)14-21)25-18-5-2-16(3-6-18)13-20(23)22-8-10-24-11-9-22/h2-7,12H,8-11,13H2,1H3"  
O6Y  InChIKey          InChI                 1.03   QOJWBEUMAJACBY-UHFFFAOYSA-N  
O6Y  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(Oc2ccc(CC(=O)N3CCOCC3)cc2)ccc1C#N"  
O6Y  SMILES            CACTVS                3.385  "Cc1cc(Oc2ccc(CC(=O)N3CCOCC3)cc2)ccc1C#N"  
O6Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3"  
O6Y  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3"  
#   #
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
O6Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile"  
O6Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-methyl-4-[4-(2-morpholin-4-yl-2-oxidanylidene-ethyl)phenoxy]benzenecarbonitrile"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O6Y  "Create component"  2019-06-14  RCSB  
O6Y  "Initial release"   2020-05-06  RCSB  
##
