data_BKO
#

_chem_comp.id                                   BKO
_chem_comp.name                                 "1-[4-oxidanyl-2-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-1-yl]-4-[2-[(~{E})-2-phenylethenyl]phenoxy]butan-1-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H30 N2 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-14
_chem_comp.pdbx_modified_date                   2020-01-31
_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                       466.592
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BKO
_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       6JCI
_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
BKO  C10  C1   C  0  1  N  N  N  107.170   1.956  165.414   0.795  -1.840   0.047  C10  BKO   1  
BKO  C13  C2   C  0  1  N  N  N  103.861   1.159  160.200   6.587   1.371   0.576  C13  BKO   2  
BKO  C15  C3   C  0  1  N  N  N  108.252   0.965  165.862  -0.531  -1.079   0.094  C15  BKO   3  
BKO  C20  C4   C  0  1  Y  N  N  108.162   3.026  168.448  -4.055  -2.055  -0.353  C20  BKO   4  
BKO  C21  C5   C  0  1  Y  N  N  108.906   4.030  169.034  -5.306  -1.423  -0.331  C21  BKO   5  
BKO  C22  C6   C  0  1  Y  N  N  106.828   2.801  168.778  -3.977  -3.414  -0.607  C22  BKO   6  
BKO  C24  C7   C  0  1  Y  N  N  108.310   4.834  170.001  -6.462  -2.171  -0.565  C24  BKO   7  
BKO  C26  C8   C  0  1  N  N  N  111.135   5.242  168.698  -6.601   0.624  -0.041  C26  BKO   8  
BKO  C28  C9   C  0  1  Y  N  N  112.505   5.095  168.215  -6.696   2.070   0.228  C28  BKO   9  
BKO  C01  C10  C  0  1  N  N  S  105.966   2.567  161.818   4.399  -0.520   0.566  C01  BKO  10  
BKO  C03  C11  C  0  1  N  N  N  106.185   1.428  160.936   4.518   0.545  -0.493  C03  BKO  11  
BKO  C04  C12  C  0  1  N  N  N  105.566   3.840  161.350   5.618  -1.464   0.505  C04  BKO  12  
BKO  C05  C13  C  0  1  N  N  N  106.109   4.031  163.547   3.620  -2.731   0.088  C05  BKO  13  
BKO  C06  C14  C  0  1  N  N  N  106.868   1.683  164.002   1.931  -0.887   0.313  C06  BKO  14  
BKO  C09  C15  C  0  1  N  N  S  105.632   4.721  162.457   4.995  -2.856   0.791  C09  BKO  15  
BKO  C12  C16  C  0  1  N  N  N  105.442  -0.255  159.228   5.717   2.466  -1.463  C12  BKO  16  
BKO  C16  C17  C  0  1  N  N  N  104.282  -0.667  158.561   7.234   2.758  -1.658  C16  BKO  17  
BKO  C18  C18  C  0  1  N  N  N  108.496   1.018  167.308  -1.685  -2.047  -0.176  C18  BKO  18  
BKO  C23  C19  C  0  1  N  N  N  110.305   4.206  168.648  -5.401   0.023  -0.062  C23  BKO  19  
BKO  C25  C20  C  0  1  Y  N  N  106.239   3.609  169.740  -5.128  -4.143  -0.837  C25  BKO  20  
BKO  C27  C21  C  0  1  Y  N  N  106.975   4.625  170.349  -6.366  -3.524  -0.816  C27  BKO  21  
BKO  C29  C22  C  0  1  Y  N  N  112.705   4.399  167.012  -5.539   2.819   0.457  C29  BKO  22  
BKO  C30  C23  C  0  1  Y  N  N  113.614   5.602  168.891  -7.944   2.700   0.250  C30  BKO  23  
BKO  C31  C24  C  0  1  Y  N  N  113.981   4.218  166.490  -5.636   4.172   0.709  C31  BKO  24  
BKO  C32  C25  C  0  1  Y  N  N  114.895   5.416  168.361  -8.025   4.053   0.503  C32  BKO  25  
BKO  C33  C26  C  0  1  Y  N  N  115.086   4.724  167.163  -6.875   4.787   0.735  C33  BKO  26  
BKO  N02  N1   N  0  1  N  N  N  106.383   2.700  163.134   3.202  -1.337   0.322  N02  BKO  27  
BKO  N07  N2   N  0  1  N  N  N  105.189   0.821  160.165   5.549   1.413  -0.464  N07  BKO  28  
BKO  O08  O1   O  0  1  N  N  N  107.334   1.082  160.743   3.686   0.621  -1.373  O08  BKO  29  
BKO  O11  O2   O  0  1  N  N  N  106.989   0.582  163.532   1.703   0.286   0.520  O11  BKO  30  
BKO  O14  O3   O  0  1  N  N  N  105.276   6.027  162.440   4.834  -3.066   2.195  O14  BKO  31  
BKO  O19  O4   O  0  1  N  N  N  108.843   2.318  167.525  -2.923  -1.337  -0.132  O19  BKO  32  
BKO  S17  S1   S  0  1  N  N  N  103.027   0.244  159.117   7.800   2.661   0.092  S17  BKO  33  
BKO  H1   H1   H  0  1  N  N  N  107.537   2.987  165.526   0.792  -2.623   0.806  H1   BKO  34  
BKO  H2   H2   H  0  1  N  N  N  106.264   1.822  166.023   0.922  -2.290  -0.938  H2   BKO  35  
BKO  H3   H3   H  0  1  N  N  N  103.748   2.223  159.944   6.157   1.602   1.551  H3   BKO  36  
BKO  H4   H4   H  0  1  N  N  N  107.931  -0.053  165.595  -0.657  -0.630   1.079  H4   BKO  37  
BKO  H5   H5   H  0  1  N  N  N  109.189   1.204  165.337  -0.528  -0.297  -0.665  H5   BKO  38  
BKO  H6   H6   H  0  1  N  N  N  106.265   2.016  168.296  -3.015  -3.905  -0.624  H6   BKO  39  
BKO  H7   H7   H  0  1  N  N  N  108.879   5.617  170.480  -7.429  -1.691  -0.549  H7   BKO  40  
BKO  H8   H8   H  0  1  N  N  N  110.798   6.189  169.094  -7.497   0.049  -0.222  H8   BKO  41  
BKO  H9   H9   H  0  1  N  N  N  106.244   4.181  160.553   6.074  -1.441  -0.484  H9   BKO  42  
BKO  H10  H10  H  0  1  N  N  N  107.030   4.505  163.916   3.722  -2.922  -0.981  H10  BKO  43  
BKO  H11  H11  H  0  1  N  N  N  105.856  -1.113  159.779   5.214   3.372  -1.125  H11  BKO  44  
BKO  H12  H12  H  0  1  N  N  N  104.091  -1.731  158.766   7.708   1.992  -2.272  H12  BKO  45  
BKO  H13  H13  H  0  1  N  N  N  107.588   0.755  167.870  -1.558  -2.497  -1.161  H13  BKO  46  
BKO  H14  H14  H  0  1  N  N  N  109.314   0.340  167.594  -1.688  -2.830   0.583  H14  BKO  47  
BKO  H15  H15  H  0  1  N  N  N  110.755   3.313  168.240  -4.505   0.598   0.119  H15  BKO  48  
BKO  H16  H16  H  0  1  N  N  N  105.207   3.451  170.018  -5.062  -5.203  -1.035  H16  BKO  49  
BKO  H17  H17  H  0  1  N  N  N  106.509   5.253  171.094  -7.260  -4.102  -0.997  H17  BKO  50  
BKO  H18  H18  H  0  1  N  N  N  111.853   3.997  166.483  -4.571   2.340   0.438  H18  BKO  51  
BKO  H19  H19  H  0  1  N  N  N  113.484   6.136  169.821  -8.842   2.128   0.069  H19  BKO  52  
BKO  H20  H20  H  0  1  N  N  N  114.113   3.684  165.561  -4.742   4.752   0.886  H20  BKO  53  
BKO  H21  H21  H  0  1  N  N  N  115.750   5.814  168.887  -8.988   4.541   0.520  H21  BKO  54  
BKO  H22  H22  H  0  1  N  N  N  116.080   4.584  166.765  -6.945   5.847   0.933  H22  BKO  55  
BKO  H23  H23  H  0  1  N  N  N  105.411   6.404  163.302   4.448  -3.923   2.423  H23  BKO  56  
BKO  H26  H26  H  0  1  N  N  N  104.401  -0.518  157.478   7.398   3.753  -2.074  H26  BKO  57  
BKO  H25  H25  H  0  1  N  N  N  106.174   0.090  158.483   5.284   2.142  -2.409  H25  BKO  58  
BKO  H24  H24  H  0  1  N  N  N  103.465   0.981  161.211   7.064   0.391   0.596  H24  BKO  59  
BKO  H28  H28  H  0  1  N  N  N  104.538   3.795  160.962   6.347  -1.203   1.273  H28  BKO  60  
BKO  H29  H29  H  0  1  N  N  N  105.354   4.026  164.347   2.904  -3.423   0.530  H29  BKO  61  
BKO  H27  H27  H  0  1  N  N  N  104.945   2.259  162.088   4.337  -0.057   1.551  H27  BKO  62  
BKO  H30  H30  H  0  1  N  N  N  106.660   4.996  162.179   5.592  -3.651   0.344  H30  BKO  63  
#   #
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
BKO  C16  S17  SING  N  N   1  
BKO  C16  C12  SING  N  N   2  
BKO  S17  C13  SING  N  N   3  
BKO  C12  N07  SING  N  N   4  
BKO  N07  C13  SING  N  N   5  
BKO  N07  C03  SING  N  N   6  
BKO  O08  C03  DOUB  N  N   7  
BKO  C03  C01  SING  N  N   8  
BKO  C04  C01  SING  N  N   9  
BKO  C04  C09  SING  N  N  10  
BKO  C01  N02  SING  N  N  11  
BKO  O14  C09  SING  N  N  12  
BKO  C09  C05  SING  N  N  13  
BKO  N02  C05  SING  N  N  14  
BKO  N02  C06  SING  N  N  15  
BKO  O11  C06  DOUB  N  N  16  
BKO  C06  C10  SING  N  N  17  
BKO  C10  C15  SING  N  N  18  
BKO  C15  C18  SING  N  N  19  
BKO  C31  C29  DOUB  Y  N  20  
BKO  C31  C33  SING  Y  N  21  
BKO  C29  C28  SING  Y  N  22  
BKO  C33  C32  DOUB  Y  N  23  
BKO  C18  O19  SING  N  N  24  
BKO  O19  C20  SING  N  N  25  
BKO  C28  C26  SING  N  N  26  
BKO  C28  C30  DOUB  Y  N  27  
BKO  C32  C30  SING  Y  N  28  
BKO  C20  C22  DOUB  Y  N  29  
BKO  C20  C21  SING  Y  N  30  
BKO  C23  C26  DOUB  N  E  31  
BKO  C23  C21  SING  N  N  32  
BKO  C22  C25  SING  Y  N  33  
BKO  C21  C24  DOUB  Y  N  34  
BKO  C25  C27  DOUB  Y  N  35  
BKO  C24  C27  SING  Y  N  36  
BKO  C10  H1   SING  N  N  37  
BKO  C10  H2   SING  N  N  38  
BKO  C13  H3   SING  N  N  39  
BKO  C15  H4   SING  N  N  40  
BKO  C15  H5   SING  N  N  41  
BKO  C22  H6   SING  N  N  42  
BKO  C24  H7   SING  N  N  43  
BKO  C26  H8   SING  N  N  44  
BKO  C04  H9   SING  N  N  45  
BKO  C05  H10  SING  N  N  46  
BKO  C12  H11  SING  N  N  47  
BKO  C16  H12  SING  N  N  48  
BKO  C18  H13  SING  N  N  49  
BKO  C18  H14  SING  N  N  50  
BKO  C23  H15  SING  N  N  51  
BKO  C25  H16  SING  N  N  52  
BKO  C27  H17  SING  N  N  53  
BKO  C29  H18  SING  N  N  54  
BKO  C30  H19  SING  N  N  55  
BKO  C31  H20  SING  N  N  56  
BKO  C32  H21  SING  N  N  57  
BKO  C33  H22  SING  N  N  58  
BKO  O14  H23  SING  N  N  59  
BKO  C16  H26  SING  N  N  60  
BKO  C12  H25  SING  N  N  61  
BKO  C13  H24  SING  N  N  62  
BKO  C04  H28  SING  N  N  63  
BKO  C05  H29  SING  N  N  64  
BKO  C01  H27  SING  N  N  65  
BKO  C09  H30  SING  N  N  66  
#   #
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
BKO  InChI             InChI                 1.03   "InChI=1S/C26H30N2O4S/c29-22-17-23(26(31)27-14-16-33-19-27)28(18-22)25(30)11-6-15-32-24-10-5-4-9-21(24)13-12-20-7-2-1-3-8-20/h1-5,7-10,12-13,22-23,29H,6,11,14-19H2/b13-12+"  
BKO  InChIKey          InChI                 1.03   VJHGOPMDXSBFHZ-OUKQBFOZSA-N  
BKO  SMILES_CANONICAL  CACTVS                3.385  "O[C@H]1C[C@H](N(C1)C(=O)CCCOc2ccccc2\C=C\c3ccccc3)C(=O)N4CCSC4"  
BKO  SMILES            CACTVS                3.385  "O[CH]1C[CH](N(C1)C(=O)CCCOc2ccccc2C=Cc3ccccc3)C(=O)N4CCSC4"  
BKO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)/C=C/c2ccccc2OCCCC(=O)N3CC(CC3C(=O)N4CCSC4)O"  
BKO  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)C=Cc2ccccc2OCCCC(=O)N3CC(CC3C(=O)N4CCSC4)O"  
#
_pdbx_chem_comp_identifier.comp_id          BKO
_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       "1-[4-oxidanyl-2-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-1-yl]-4-[2-[(~{E})-2-phenylethenyl]phenoxy]butan-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
BKO  "Create component"  2019-02-14  PDBJ  
BKO  "Initial release"   2020-02-05  RCSB  
##
