data_KKF
#

_chem_comp.id                                   KKF
_chem_comp.name                                 "8-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H21 Cl3 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-02-04
_chem_comp.pdbx_modified_date                   2022-04-08
_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                       479.783
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KKF
_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       7TUY
_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
KKF  C10   C1   C   0  1  N  N  N  124.787  112.585  157.231   -0.732  -1.035  -0.394  C10   KKF   1  
KKF  C12   C2   C   0  1  N  N  N  125.751  115.033  157.199    1.694  -0.697  -0.942  C12   KKF   2  
KKF  C13   C3   C   0  1  N  N  N  125.122  111.536  156.144   -1.771  -1.012   0.733  C13   KKF   3  
KKF  C14   C4   C   0  1  N  N  N  123.453  112.759  154.821   -0.457   0.815   1.887  C14   KKF   4  
KKF  C15   C5   C   0  1  N  N  N  123.874  115.356  158.417    2.223  -2.145   0.749  C15   KKF   5  
KKF  C16   C6   C   0  1  N  N  N  126.005  115.679  159.762    3.864  -2.139  -1.132  C16   KKF   6  
KKF  C17   C7   C   0  1  N  N  N  124.058  110.405  154.030   -2.864   1.039   1.503  C17   KKF   7  
KKF  C18   C8   C   0  1  Y  N  N  126.939  114.531  160.165    5.019  -1.263  -0.721  C18   KKF   8  
KKF  C19   C9   C   0  1  N  N  N  123.141  110.322  152.807   -4.111   0.573   0.893  C19   KKF   9  
KKF  C20   C10  C   0  1  Y  N  N  128.244  114.448  159.676    5.302  -0.113  -1.434  C20   KKF  10  
KKF  C22   C11  C   0  1  N  N  N  122.687  109.273  152.085   -5.210   1.352   0.928  C22   KKF  11  
KKF  C23   C12  C   0  1  Y  N  N  129.099  113.408  160.022    6.362   0.691  -1.057  C23   KKF  12  
KKF  C09   C13  C   0  1  N  N  N  124.610  114.035  156.770    0.628  -0.628   0.163  C09   KKF  13  
KKF  C11   C14  C   0  1  N  N  N  124.203  114.013  155.301    0.572   0.779   0.752  C11   KKF  14  
KKF  C21   C15  C   0  1  Y  N  N  126.552  113.487  161.018    5.793  -1.608   0.372  C21   KKF  15  
KKF  C24   C16  C   0  1  Y  N  N  127.406  112.438  161.375    6.853  -0.805   0.750  C24   KKF  16  
KKF  C25   C17  C   0  1  Y  N  N  128.699  112.391  160.875    7.140   0.343   0.035  C25   KKF  17  
KKF  C26   C18  C   0  1  Y  N  N  121.766  109.231  150.871   -6.464   0.883   0.315  C26   KKF  18  
KKF  C27   C19  C   0  1  Y  N  N  120.362  109.272  150.971   -7.606   1.689   0.349  C27   KKF  19  
KKF  C28   C20  C   0  1  Y  N  N  122.214  109.161  149.538   -6.516  -0.368  -0.308  C28   KKF  20  
KKF  C29   C21  C   0  1  Y  N  N  119.491  109.246  149.880   -8.777   1.244  -0.227  C29   KKF  21  
KKF  C30   C22  C   0  1  Y  N  N  121.375  109.133  148.421   -7.692  -0.798  -0.885  C30   KKF  22  
KKF  C31   C23  C   0  1  Y  N  N  120.002  109.176  148.595   -8.823   0.002  -0.838  C31   KKF  23  
KKF  N07   N1   N   0  1  N  N  N  124.210  111.495  154.936   -1.739   0.307   1.378  N07   KKF  24  
KKF  N08   N2   N   0  1  N  N  N  125.226  115.404  158.526    2.648  -1.699  -0.442  N08   KKF  25  
KKF  O04   O1   O   0  1  N  N  N  123.458  114.499  157.475    1.079  -1.582   1.160  O04   KKF  26  
KKF  O05   O2   O   0  1  N  N  N  122.971  115.978  159.031    2.820  -2.983   1.396  O05   KKF  27  
KKF  O06   O3   O   0  1  N  N  N  124.771  109.431  154.293   -2.843   2.087   2.121  O06   KKF  28  
KKF  CL01  CL1  CL  0  0  N  N  N  130.671  113.359  159.414    6.718   2.135  -1.952  CL01  KKF  29  
KKF  CL02  CL2  CL  0  0  N  N  N  129.760  111.136  161.286    8.472   1.351   0.509  CL02  KKF  30  
KKF  CL03  CL3  CL  0  0  N  N  N  118.947  109.141  147.243  -10.300  -0.548  -1.567  CL03  KKF  31  
KKF  H1    H1   H   0  1  N  N  N  123.849  112.274  157.714   -0.669  -2.040  -0.809  H1    KKF  32  
KKF  H2    H2   H   0  1  N  N  N  125.602  112.569  157.969   -1.029  -0.336  -1.176  H2    KKF  33  
KKF  H3    H3   H   0  1  N  N  N  126.732  114.539  157.264    1.251  -1.025  -1.883  H3    KKF  34  
KKF  H4    H4   H   0  1  N  N  N  125.821  115.898  156.524    2.184   0.269  -1.067  H4    KKF  35  
KKF  H5    H5   H   0  1  N  N  N  125.093  110.544  156.618   -2.763  -1.192   0.319  H5    KKF  36  
KKF  H6    H6   H   0  1  N  N  N  126.141  111.741  155.785   -1.535  -1.785   1.464  H6    KKF  37  
KKF  H7    H7   H   0  1  N  N  N  123.189  112.903  153.763   -0.115   0.187   2.710  H7    KKF  38  
KKF  H8    H8   H   0  1  N  N  N  122.534  112.662  155.418   -0.581   1.840   2.234  H8    KKF  39  
KKF  H9    H9   H   0  1  N  N  N  126.613  116.581  159.597    3.717  -2.065  -2.209  H9    KKF  40  
KKF  H10   H10  H   0  1  N  N  N  125.299  115.859  160.586    4.079  -3.174  -0.864  H10   KKF  41  
KKF  H11   H11  H   0  1  N  N  N  122.791  111.281  152.455   -4.150  -0.396   0.417  H11   KKF  42  
KKF  H12   H12  H   0  1  N  N  N  128.601  115.217  159.007    4.695   0.157  -2.285  H12   KKF  43  
KKF  H13   H13  H   0  1  N  N  N  123.033  108.308  152.423   -5.171   2.320   1.404  H13   KKF  44  
KKF  H14   H14  H   0  1  N  N  N  125.118  114.108  154.698    0.282   1.487  -0.024  H14   KKF  45  
KKF  H15   H15  H   0  1  N  N  N  123.553  114.882  155.120    1.554   1.048   1.142  H15   KKF  46  
KKF  H16   H16  H   0  1  N  N  N  125.549  113.493  161.418    5.569  -2.504   0.931  H16   KKF  47  
KKF  H17   H17  H   0  1  N  N  N  127.058  111.663  162.042    7.457  -1.075   1.604  H17   KKF  48  
KKF  H18   H18  H   0  1  N  N  N  119.929  109.327  151.959   -7.572   2.658   0.825  H18   KKF  49  
KKF  H19   H19  H   0  1  N  N  N  123.280  109.127  149.367   -5.638  -0.995  -0.338  H19   KKF  50  
KKF  H20   H20  H   0  1  N  N  N  118.423  109.280  150.038   -9.660   1.865  -0.202  H20   KKF  51  
KKF  H21   H21  H   0  1  N  N  N  121.795  109.078  147.428   -7.735  -1.765  -1.363  H21   KKF  52  
#   #
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
KKF  CL03  C31   SING  N  N   1  
KKF  C30   C31   DOUB  Y  N   2  
KKF  C30   C28   SING  Y  N   3  
KKF  C31   C29   SING  Y  N   4  
KKF  C28   C26   DOUB  Y  N   5  
KKF  C29   C27   DOUB  Y  N   6  
KKF  C26   C27   SING  Y  N   7  
KKF  C26   C22   SING  N  N   8  
KKF  C22   C19   DOUB  N  E   9  
KKF  C19   C17   SING  N  N  10  
KKF  C17   O06   DOUB  N  N  11  
KKF  C17   N07   SING  N  N  12  
KKF  C14   N07   SING  N  N  13  
KKF  C14   C11   SING  N  N  14  
KKF  N07   C13   SING  N  N  15  
KKF  C11   C09   SING  N  N  16  
KKF  C13   C10   SING  N  N  17  
KKF  C09   C12   SING  N  N  18  
KKF  C09   C10   SING  N  N  19  
KKF  C09   O04   SING  N  N  20  
KKF  C12   N08   SING  N  N  21  
KKF  O04   C15   SING  N  N  22  
KKF  C15   N08   SING  N  N  23  
KKF  C15   O05   DOUB  N  N  24  
KKF  N08   C16   SING  N  N  25  
KKF  CL01  C23   SING  N  N  26  
KKF  C20   C23   DOUB  Y  N  27  
KKF  C20   C18   SING  Y  N  28  
KKF  C16   C18   SING  N  N  29  
KKF  C23   C25   SING  Y  N  30  
KKF  C18   C21   DOUB  Y  N  31  
KKF  C25   CL02  SING  N  N  32  
KKF  C25   C24   DOUB  Y  N  33  
KKF  C21   C24   SING  Y  N  34  
KKF  C10   H1    SING  N  N  35  
KKF  C10   H2    SING  N  N  36  
KKF  C12   H3    SING  N  N  37  
KKF  C12   H4    SING  N  N  38  
KKF  C13   H5    SING  N  N  39  
KKF  C13   H6    SING  N  N  40  
KKF  C14   H7    SING  N  N  41  
KKF  C14   H8    SING  N  N  42  
KKF  C16   H9    SING  N  N  43  
KKF  C16   H10   SING  N  N  44  
KKF  C19   H11   SING  N  N  45  
KKF  C20   H12   SING  N  N  46  
KKF  C22   H13   SING  N  N  47  
KKF  C11   H14   SING  N  N  48  
KKF  C11   H15   SING  N  N  49  
KKF  C21   H16   SING  N  N  50  
KKF  C24   H17   SING  N  N  51  
KKF  C27   H18   SING  N  N  52  
KKF  C28   H19   SING  N  N  53  
KKF  C29   H20   SING  N  N  54  
KKF  C30   H21   SING  N  N  55  
#   #
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
KKF  SMILES            ACDLabs               12.01  "Clc1ccc(cc1)/C=C/C(=O)N1CCC2(CC1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2"  
KKF  InChI             InChI                 1.03   "InChI=1S/C23H21Cl3N2O3/c24-18-5-1-16(2-6-18)4-8-21(29)27-11-9-23(10-12-27)15-28(22(30)31-23)14-17-3-7-19(25)20(26)13-17/h1-8,13H,9-12,14-15H2/b8-4+"  
KKF  InChIKey          InChI                 1.03   RDDLWMWIRXGSJM-XBXARRHUSA-N  
KKF  SMILES_CANONICAL  CACTVS                3.385  "Clc1ccc(cc1)\C=C\C(=O)N2CCC3(CC2)CN(Cc4ccc(Cl)c(Cl)c4)C(=O)O3"  
KKF  SMILES            CACTVS                3.385  "Clc1ccc(cc1)C=CC(=O)N2CCC3(CC2)CN(Cc4ccc(Cl)c(Cl)c4)C(=O)O3"  
KKF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1/C=C/C(=O)N2CCC3(CC2)CN(C(=O)O3)Cc4ccc(c(c4)Cl)Cl)Cl"  
KKF  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C=CC(=O)N2CCC3(CC2)CN(C(=O)O3)Cc4ccc(c(c4)Cl)Cl)Cl"  
#   #
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
KKF  "SYSTEMATIC NAME"  ACDLabs               12.01  "8-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one"  
KKF  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "8-[(~{E})-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-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
KKF  "Create component"  2022-02-04  RCSB  
KKF  "Initial release"   2022-04-13  RCSB  
##
