data_DLW
#

_chem_comp.id                                   DLW
_chem_comp.name                                 "(5~{S})-2-[(~{E})-~{N}-(2-ethoxyphenyl)-~{C}-methyl-carbonimidoyl]-3-oxidanyl-5-phenyl-cyclohex-2-en-1-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H23 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        KNI-10075
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-01-24
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       349.423
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    DLW
_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       6FKJ
_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
DLW  C10  C1   C  0  1  N  N  N  16.843  64.592  38.081   0.361   0.604   0.364  C10  DLW   1  
DLW  C12  C2   C  0  1  N  N  N  17.022  65.512  35.665   2.736   1.454  -0.025  C12  DLW   2  
DLW  C21  C3   C  0  1  N  N  N  17.020  65.370  43.641  -4.888  -2.652  -0.187  C21  DLW   3  
DLW  C11  C4   C  0  1  N  N  N  16.426  65.559  37.048   1.241   1.649  -0.172  C11  DLW   4  
DLW  C16  C5   C  0  1  Y  N  N  13.354  66.121  40.726  -3.631   1.971  -0.351  C16  DLW   5  
DLW  C14  C6   C  0  1  N  N  N  16.200  64.662  39.407  -1.081   0.850   0.486  C14  DLW   6  
DLW  C22  C7   C  0  1  N  N  N  18.497  65.679  43.872  -4.281  -4.056  -0.169  C22  DLW   7  
DLW  C15  C8   C  0  1  Y  N  N  14.731  65.914  40.865  -3.239   0.632  -0.328  C15  DLW   8  
DLW  C13  C9   C  0  1  N  N  N  16.387  63.531  40.403  -1.605   1.733   1.589  C13  DLW   9  
DLW  C20  C10  C  0  1  Y  N  N  15.292  65.974  42.154  -4.212  -0.374  -0.270  C20  DLW  10  
DLW  C17  C11  C  0  1  Y  N  N  12.559  66.371  41.839  -4.972   2.296  -0.318  C17  DLW  11  
DLW  C18  C12  C  0  1  Y  N  N  13.136  66.427  43.112  -5.929   1.299  -0.261  C18  DLW  12  
DLW  C19  C13  C  0  1  Y  N  N  14.498  66.227  43.277  -5.552  -0.032  -0.237  C19  DLW  13  
DLW  C01  C14  C  0  1  Y  N  N  17.843  63.852  33.947   4.533  -0.238  -0.298  C01  DLW  14  
DLW  C02  C15  C  0  1  Y  N  N  17.910  62.567  33.414   5.210  -0.675  -1.422  C02  DLW  15  
DLW  C03  C16  C  0  1  Y  N  N  18.369  62.374  32.112   6.576  -0.882  -1.369  C03  DLW  16  
DLW  C04  C17  C  0  1  Y  N  N  18.754  63.460  31.333   7.265  -0.654  -0.193  C04  DLW  17  
DLW  C05  C18  C  0  1  Y  N  N  18.695  64.748  31.864   6.588  -0.217   0.931  C05  DLW  18  
DLW  C06  C19  C  0  1  Y  N  N  18.238  64.937  33.167   5.223  -0.004   0.876  C06  DLW  19  
DLW  C07  C20  C  0  1  N  N  S  17.358  64.048  35.354   3.045  -0.012  -0.356  C07  DLW  20  
DLW  C08  C21  C  0  1  N  N  N  18.414  63.576  36.361   2.351  -0.917   0.659  C08  DLW  21  
DLW  C09  C22  C  0  1  N  N  N  17.798  63.659  37.729   0.886  -0.607   0.747  C09  DLW  22  
DLW  N01  N1   N  0  1  N  N  N  15.445  65.671  39.687  -1.910   0.304  -0.361  N01  DLW  23  
DLW  O01  O1   O  0  1  N  N  N  15.586  66.442  37.240   0.786   2.635  -0.715  O01  DLW  24  
DLW  O02  O2   O  0  1  N  N  N  18.282  62.711  38.557   0.054  -1.550   1.219  O02  DLW  25  
DLW  O03  O3   O  0  1  N  N  N  16.641  65.781  42.334  -3.841  -1.681  -0.247  O03  DLW  26  
DLW  H1   H1   H  0  1  N  N  N  17.936  66.122  35.630   3.264   2.109  -0.718  H1   DLW  27  
DLW  H2   H2   H  0  1  N  N  N  16.297  65.895  34.931   3.039   1.676   0.998  H2   DLW  28  
DLW  H3   H3   H  0  1  N  N  N  16.414  65.909  44.384  -5.532  -2.545  -1.061  H3   DLW  29  
DLW  H4   H4   H  0  1  N  N  N  16.852  64.288  43.747  -5.475  -2.498   0.718  H4   DLW  30  
DLW  H5   H5   H  0  1  N  N  N  12.904  66.086  39.745  -2.886   2.752  -0.391  H5   DLW  31  
DLW  H6   H6   H  0  1  N  N  N  18.785  65.359  44.884  -5.080  -4.797  -0.124  H6   DLW  32  
DLW  H7   H7   H  0  1  N  N  N  19.105  65.140  43.130  -3.694  -4.210  -1.075  H7   DLW  33  
DLW  H8   H8   H  0  1  N  N  N  18.666  66.761  43.767  -3.637  -4.163   0.704  H8   DLW  34  
DLW  H9   H9   H  0  1  N  N  N  15.836  63.761  41.327  -1.728   2.749   1.213  H9   DLW  35  
DLW  H10  H10  H  0  1  N  N  N  16.003  62.595  39.971  -2.566   1.354   1.933  H10  DLW  36  
DLW  H11  H11  H  0  1  N  N  N  17.457  63.418  40.632  -0.897   1.736   2.418  H11  DLW  37  
DLW  H12  H12  H  0  1  N  N  N  11.496  66.522  41.721  -5.275   3.332  -0.336  H12  DLW  38  
DLW  H13  H13  H  0  1  N  N  N  12.516  66.628  43.973  -6.977   1.561  -0.234  H13  DLW  39  
DLW  H14  H14  H  0  1  N  N  N  14.941  66.266  44.261  -6.306  -0.805  -0.192  H14  DLW  40  
DLW  H15  H15  H  0  1  N  N  N  17.606  61.719  34.010   4.672  -0.854  -2.341  H15  DLW  41  
DLW  H16  H16  H  0  1  N  N  N  18.426  61.375  31.706   7.104  -1.224  -2.247  H16  DLW  42  
DLW  H17  H17  H  0  1  N  N  N  19.097  63.306  30.321   8.331  -0.820  -0.151  H17  DLW  43  
DLW  H18  H18  H  0  1  N  N  N  19.002  65.595  31.268   7.127  -0.038   1.850  H18  DLW  44  
DLW  H19  H19  H  0  1  N  N  N  18.189  65.935  33.577   4.695   0.338   1.754  H19  DLW  45  
DLW  H20  H20  H  0  1  N  N  N  16.449  63.447  35.500   2.679  -0.245  -1.356  H20  DLW  46  
DLW  H21  H21  H  0  1  N  N  N  18.705  62.538  36.142   2.480  -1.956   0.358  H21  DLW  47  
DLW  H22  H22  H  0  1  N  N  N  19.301  64.225  36.308   2.807  -0.770   1.638  H22  DLW  48  
DLW  H23  H23  H  0  1  N  N  N  17.871  62.794  39.409  -0.892  -1.353   1.195  H23  DLW  49  
#   #
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
DLW  C04  C05  DOUB  Y  N   1  
DLW  C04  C03  SING  Y  N   2  
DLW  C05  C06  SING  Y  N   3  
DLW  C03  C02  DOUB  Y  N   4  
DLW  C06  C01  DOUB  Y  N   5  
DLW  C02  C01  SING  Y  N   6  
DLW  C01  C07  SING  N  N   7  
DLW  C07  C12  SING  N  N   8  
DLW  C07  C08  SING  N  N   9  
DLW  C12  C11  SING  N  N  10  
DLW  C08  C09  SING  N  N  11  
DLW  C11  O01  DOUB  N  N  12  
DLW  C11  C10  SING  N  N  13  
DLW  C09  C10  DOUB  N  N  14  
DLW  C09  O02  SING  N  N  15  
DLW  C10  C14  SING  N  N  16  
DLW  C14  N01  DOUB  N  N  17  
DLW  C14  C13  SING  N  N  18  
DLW  N01  C15  SING  N  N  19  
DLW  C16  C15  DOUB  Y  N  20  
DLW  C16  C17  SING  Y  N  21  
DLW  C15  C20  SING  Y  N  22  
DLW  C17  C18  DOUB  Y  N  23  
DLW  C20  O03  SING  N  N  24  
DLW  C20  C19  DOUB  Y  N  25  
DLW  O03  C21  SING  N  N  26  
DLW  C18  C19  SING  Y  N  27  
DLW  C21  C22  SING  N  N  28  
DLW  C12  H1   SING  N  N  29  
DLW  C12  H2   SING  N  N  30  
DLW  C21  H3   SING  N  N  31  
DLW  C21  H4   SING  N  N  32  
DLW  C16  H5   SING  N  N  33  
DLW  C22  H6   SING  N  N  34  
DLW  C22  H7   SING  N  N  35  
DLW  C22  H8   SING  N  N  36  
DLW  C13  H9   SING  N  N  37  
DLW  C13  H10  SING  N  N  38  
DLW  C13  H11  SING  N  N  39  
DLW  C17  H12  SING  N  N  40  
DLW  C18  H13  SING  N  N  41  
DLW  C19  H14  SING  N  N  42  
DLW  C02  H15  SING  N  N  43  
DLW  C03  H16  SING  N  N  44  
DLW  C04  H17  SING  N  N  45  
DLW  C05  H18  SING  N  N  46  
DLW  C06  H19  SING  N  N  47  
DLW  C07  H20  SING  N  N  48  
DLW  C08  H21  SING  N  N  49  
DLW  C08  H22  SING  N  N  50  
DLW  O02  H23  SING  N  N  51  
#   #
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
DLW  InChI             InChI                 1.03   "InChI=1S/C22H23NO3/c1-3-26-21-12-8-7-11-18(21)23-15(2)22-19(24)13-17(14-20(22)25)16-9-5-4-6-10-16/h4-12,17,24H,3,13-14H2,1-2H3/b23-15+/t17-/m0/s1"  
DLW  InChIKey          InChI                 1.03   SXTKBCIYVZKDSS-BDFKGGEMSA-N  
DLW  SMILES_CANONICAL  CACTVS                3.385  "CCOc1ccccc1N=C(C)C2=C(O)C[C@@H](CC2=O)c3ccccc3"  
DLW  SMILES            CACTVS                3.385  "CCOc1ccccc1N=C(C)C2=C(O)C[CH](CC2=O)c3ccccc3"  
DLW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCOc1ccccc1/N=C(\C)/C2=C(C[C@@H](CC2=O)c3ccccc3)O"  
DLW  SMILES            "OpenEye OEToolkits"  2.0.6  "CCOc1ccccc1N=C(C)C2=C(CC(CC2=O)c3ccccc3)O"  
#
_pdbx_chem_comp_identifier.comp_id          DLW
_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       "(5~{S})-2-[(~{E})-~{N}-(2-ethoxyphenyl)-~{C}-methyl-carbonimidoyl]-3-oxidanyl-5-phenyl-cyclohex-2-en-1-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
DLW  "Create component"  2018-01-24  RCSB  
DLW  "Initial release"   2018-03-21  RCSB  
DLW  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     DLW
_pdbx_chem_comp_synonyms.name        KNI-10075
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
