data_8UK
#

_chem_comp.id                                   8UK
_chem_comp.name                                 " 7-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)heptanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H38 Cl N3 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-03-09
_chem_comp.pdbx_modified_date                   2021-10-01
_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                       548.115
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    8UK
_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       5NDN
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
8UK  CAU  C1   C   0  1  N  N  N   -0.557  48.167  54.294  -7.475  -1.922   1.516  CAU  8UK   1  
8UK  CBL  C2   C   0  1  N  N  S    0.072  49.451  54.841  -7.047  -3.304   1.023  CBL  8UK   2  
8UK  CAV  C3   C   0  1  N  N  N   -0.423  49.623  56.284  -5.537  -3.445   1.241  CAV  8UK   3  
8UK  CAF  C4   C   0  1  N  N  N   -0.212  50.575  54.041  -7.382  -3.456  -0.430  CAF  8UK   4  
8UK  CBA  C5   C   0  1  N  N  N   -1.251  51.448  54.349  -6.518  -3.369  -1.390  CBA  8UK   5  
8UK  CAB  C6   C   0  1  N  N  N   -1.438  52.553  53.502  -7.007  -3.539  -2.806  CAB  8UK   6  
8UK  CAT  C7   C   0  1  N  N  N   -2.042  51.289  55.526  -5.055  -3.110  -1.173  CAT  8UK   7  
8UK  CBM  C8   C   0  1  N  N  S   -1.915  49.896  56.217  -4.836  -2.534   0.230  CBM  8UK   8  
8UK  CBI  C9   C   0  1  Y  N  N   -2.612  48.903  55.477  -5.402  -1.141   0.292  CBI  8UK   9  
8UK  CBF  C10  C   0  1  Y  N  N   -1.954  48.097  54.537  -6.620  -0.852   0.882  CBF  8UK  10  
8UK  NAW  N1   N   0  1  Y  N  N   -2.651  47.184  53.837  -7.085   0.385   0.914  NAW  8UK  11  
8UK  CBJ  C11  C   0  1  Y  N  N   -3.967  46.999  53.963  -6.420   1.416   0.390  CBJ  8UK  12  
8UK  CAL  C12  C   0  1  Y  N  N   -4.584  46.019  53.180  -6.939   2.721   0.442  CAL  8UK  13  
8UK  CBC  C13  C   0  1  Y  N  N   -5.965  45.802  53.282  -6.234   3.751  -0.104  CBC  8UK  14  
8UK  CL1  CL1  CL  0  0  N  N  N   -6.773  44.624  52.317  -6.882   5.360  -0.036  CL1  8UK  15  
8UK  CAH  C14  C   0  1  Y  N  N   -6.720  46.549  54.178  -5.000   3.533  -0.715  CAH  8UK  16  
8UK  CAJ  C15  C   0  1  Y  N  N   -6.075  47.504  54.945  -4.467   2.282  -0.782  CAJ  8UK  17  
8UK  CBK  C16  C   0  1  Y  N  N   -4.703  47.764  54.873  -5.166   1.199  -0.231  CBK  8UK  18  
8UK  CBH  C17  C   0  1  Y  N  N   -3.998  48.735  55.636  -4.651  -0.115  -0.277  CBH  8UK  19  
8UK  NAY  N2   N   0  1  N  N  N   -4.578  49.569  56.543  -3.428  -0.379  -0.873  NAY  8UK  20  
8UK  CAQ  C18  C   0  1  N  N  N   -5.911  49.534  57.153  -2.328  -0.217   0.087  CAQ  8UK  21  
8UK  CAO  C19  C   0  1  N  N  N   -6.821  50.481  56.380  -0.990  -0.388  -0.636  CAO  8UK  22  
8UK  CAM  C20  C   0  1  N  N  N   -6.152  51.855  56.359   0.155  -0.219   0.365  CAM  8UK  23  
8UK  CAN  C21  C   0  1  N  N  N   -7.210  52.945  56.525   1.493  -0.390  -0.358  CAN  8UK  24  
8UK  CAP  C22  C   0  1  N  N  N   -8.397  52.625  55.631   2.638  -0.221   0.643  CAP  8UK  25  
8UK  CAR  C23  C   0  1  N  N  N   -8.049  53.029  54.207   3.976  -0.392  -0.080  CAR  8UK  26  
8UK  CBB  C24  C   0  1  N  N  N   -8.427  54.495  54.010   5.104  -0.226   0.905  CBB  8UK  27  
8UK  OAC  O1   O   0  1  N  N  N   -7.657  55.257  53.425   4.862   0.006   2.071  OAC  8UK  28  
8UK  NAX  N3   N   0  1  N  N  N   -9.622  54.858  54.509   6.382  -0.335   0.491  NAX  8UK  29  
8UK  CAS  C25  C   0  1  N  N  N  -10.116  56.242  54.393   7.478  -0.174   1.449  CAS  8UK  30  
8UK  CBE  C26  C   0  1  Y  N  N  -10.640  56.455  53.116   8.796  -0.342   0.738  CBE  8UK  31  
8UK  CAK  C27  C   0  1  Y  N  N  -10.354  57.633  52.419   9.425   0.757   0.183  CAK  8UK  32  
8UK  CAI  C28  C   0  1  Y  N  N  -11.459  55.483  52.541   9.375  -1.594   0.645  CAI  8UK  33  
8UK  CAG  C29  C   0  1  Y  N  N  -11.995  55.678  51.268  10.584  -1.753  -0.006  CAG  8UK  34  
8UK  CBD  C30  C   0  1  Y  N  N  -11.705  56.849  50.574  11.218  -0.657  -0.568  CBD  8UK  35  
8UK  OAD  O2   O   0  1  N  N  N  -12.202  57.090  49.330  12.407  -0.812  -1.210  OAD  8UK  36  
8UK  CBG  C31  C   0  1  Y  N  N  -10.889  57.827  51.144  10.637   0.604  -0.471  CBG  8UK  37  
8UK  OAZ  O3   O   0  1  N  N  N  -10.651  58.954  50.401  11.255   1.683  -1.022  OAZ  8UK  38  
8UK  CAA  C32  C   0  1  N  N  N  -11.082  60.123  51.113  10.601   2.946  -0.883  CAA  8UK  39  
8UK  H1   H1   H   0  1  N  N  N   -0.072  47.305  54.775  -8.519  -1.753   1.254  H1   8UK  40  
8UK  H2   H2   H   0  1  N  N  N   -0.386  48.126  53.208  -7.365  -1.876   2.600  H2   8UK  41  
8UK  H3   H3   H   0  1  N  N  N    1.161  49.299  54.879  -7.569  -4.071   1.596  H3   8UK  42  
8UK  H4   H4   H   0  1  N  N  N   -0.233  48.705  56.860  -5.279  -3.140   2.255  H4   8UK  43  
8UK  H5   H5   H   0  1  N  N  N    0.094  50.469  56.762  -5.235  -4.480   1.079  H5   8UK  44  
8UK  H6   H6   H   0  1  N  N  N    0.392  50.764  53.166  -8.411  -3.650  -0.693  H6   8UK  45  
8UK  H7   H7   H   0  1  N  N  N   -2.287  53.152  53.862  -8.082  -3.720  -2.799  H7   8UK  46  
8UK  H8   H8   H   0  1  N  N  N   -0.528  53.171  53.499  -6.795  -2.634  -3.375  H8   8UK  47  
8UK  H9   H9   H   0  1  N  N  N   -1.645  52.201  52.481  -6.499  -4.386  -3.267  H9   8UK  48  
8UK  H10  H10  H   0  1  N  N  N   -1.737  52.059  56.250  -4.502  -4.044  -1.272  H10  8UK  49  
8UK  H11  H11  H   0  1  N  N  N   -3.097  51.440  55.252  -4.698  -2.397  -1.917  H11  8UK  50  
8UK  H12  H12  H   0  1  N  N  N   -2.316  49.971  57.238  -3.768  -2.504   0.448  H12  8UK  51  
8UK  H13  H13  H   0  1  N  N  N   -3.995  45.428  52.495  -7.894   2.906   0.911  H13  8UK  52  
8UK  H14  H14  H   0  1  N  N  N   -7.784  46.389  54.274  -4.461   4.367  -1.140  H14  8UK  53  
8UK  H15  H15  H   0  1  N  N  N   -6.666  48.082  55.640  -3.510   2.124  -1.258  H15  8UK  54  
8UK  H16  H16  H   0  1  N  N  N   -3.954  49.548  57.324  -3.417  -1.301  -1.284  H16  8UK  55  
8UK  H17  H17  H   0  1  N  N  N   -5.847  49.855  58.203  -2.377   0.777   0.531  H17  8UK  56  
8UK  H18  H18  H   0  1  N  N  N   -6.314  48.511  57.106  -2.416  -0.970   0.871  H18  8UK  57  
8UK  H19  H19  H   0  1  N  N  N   -7.800  50.549  56.877  -0.942  -1.382  -1.079  H19  8UK  58  
8UK  H20  H20  H   0  1  N  N  N   -6.956  50.114  55.352  -0.902   0.365  -1.419  H20  8UK  59  
8UK  H21  H21  H   0  1  N  N  N   -5.426  51.921  57.183   0.106   0.775   0.809  H21  8UK  60  
8UK  H22  H22  H   0  1  N  N  N   -5.631  51.994  55.400   0.067  -0.972   1.148  H22  8UK  61  
8UK  H23  H23  H   0  1  N  N  N   -6.785  53.918  56.238   1.541  -1.384  -0.802  H23  8UK  62  
8UK  H24  H24  H   0  1  N  N  N   -7.538  52.983  57.574   1.581   0.363  -1.141  H24  8UK  63  
8UK  H25  H25  H   0  1  N  N  N   -9.280  53.186  55.971   2.589   0.773   1.087  H25  8UK  64  
8UK  H26  H26  H   0  1  N  N  N   -8.611  51.547  55.669   2.550  -0.974   1.426  H26  8UK  65  
8UK  H27  H27  H   0  1  N  N  N   -8.609  52.403  53.497   4.024  -1.386  -0.524  H27  8UK  66  
8UK  H28  H28  H   0  1  N  N  N   -6.970  52.899  54.038   4.064   0.360  -0.863  H28  8UK  67  
8UK  H29  H29  H   0  1  N  N  N  -10.188  54.174  54.969   6.575  -0.521  -0.441  H29  8UK  68  
8UK  H30  H30  H   0  1  N  N  N   -9.285  56.941  54.568   7.430   0.820   1.893  H30  8UK  69  
8UK  H31  H31  H   0  1  N  N  N  -10.902  56.412  55.143   7.390  -0.927   2.233  H31  8UK  70  
8UK  H32  H32  H   0  1  N  N  N   -9.723  58.388  52.864   8.973   1.734   0.260  H32  8UK  71  
8UK  H33  H33  H   0  1  N  N  N  -11.679  54.576  53.084   8.882  -2.449   1.084  H33  8UK  72  
8UK  H34  H34  H   0  1  N  N  N  -12.630  54.926  50.824  11.035  -2.733  -0.076  H34  8UK  73  
8UK  H35  H35  H   0  1  N  N  N  -12.738  56.355  49.055  13.179  -0.719  -0.635  H35  8UK  74  
8UK  H36  H36  H   0  1  N  N  N  -10.884  61.018  50.504  11.199   3.719  -1.366  H36  8UK  75  
8UK  H37  H37  H   0  1  N  N  N  -12.160  60.050  51.318   9.619   2.900  -1.353  H37  8UK  76  
8UK  H38  H38  H   0  1  N  N  N  -10.532  60.197  52.063  10.488   3.182   0.175  H38  8UK  77  
#   #
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
8UK  OAD  CBD  SING  N  N   1  
8UK  OAZ  CAA  SING  N  N   2  
8UK  OAZ  CBG  SING  N  N   3  
8UK  CBD  CBG  DOUB  Y  N   4  
8UK  CBD  CAG  SING  Y  N   5  
8UK  CBG  CAK  SING  Y  N   6  
8UK  CAG  CAI  DOUB  Y  N   7  
8UK  CL1  CBC  SING  N  N   8  
8UK  CAK  CBE  DOUB  Y  N   9  
8UK  CAI  CBE  SING  Y  N  10  
8UK  CBE  CAS  SING  N  N  11  
8UK  CAL  CBC  DOUB  Y  N  12  
8UK  CAL  CBJ  SING  Y  N  13  
8UK  CBC  CAH  SING  Y  N  14  
8UK  OAC  CBB  DOUB  N  N  15  
8UK  CAB  CBA  SING  N  N  16  
8UK  NAW  CBJ  DOUB  Y  N  17  
8UK  NAW  CBF  SING  Y  N  18  
8UK  CBJ  CBK  SING  Y  N  19  
8UK  CBB  CAR  SING  N  N  20  
8UK  CBB  NAX  SING  N  N  21  
8UK  CAF  CBA  DOUB  N  N  22  
8UK  CAF  CBL  SING  N  N  23  
8UK  CAH  CAJ  DOUB  Y  N  24  
8UK  CAR  CAP  SING  N  N  25  
8UK  CAU  CBF  SING  N  N  26  
8UK  CAU  CBL  SING  N  N  27  
8UK  CBA  CAT  SING  N  N  28  
8UK  CAS  NAX  SING  N  N  29  
8UK  CBF  CBI  DOUB  Y  N  30  
8UK  CBL  CAV  SING  N  N  31  
8UK  CBK  CAJ  SING  Y  N  32  
8UK  CBK  CBH  DOUB  Y  N  33  
8UK  CBI  CBH  SING  Y  N  34  
8UK  CBI  CBM  SING  N  N  35  
8UK  CAT  CBM  SING  N  N  36  
8UK  CAP  CAN  SING  N  N  37  
8UK  CBH  NAY  SING  N  N  38  
8UK  CBM  CAV  SING  N  N  39  
8UK  CAM  CAO  SING  N  N  40  
8UK  CAM  CAN  SING  N  N  41  
8UK  CAO  CAQ  SING  N  N  42  
8UK  NAY  CAQ  SING  N  N  43  
8UK  CAU  H1   SING  N  N  44  
8UK  CAU  H2   SING  N  N  45  
8UK  CBL  H3   SING  N  N  46  
8UK  CAV  H4   SING  N  N  47  
8UK  CAV  H5   SING  N  N  48  
8UK  CAF  H6   SING  N  N  49  
8UK  CAB  H7   SING  N  N  50  
8UK  CAB  H8   SING  N  N  51  
8UK  CAB  H9   SING  N  N  52  
8UK  CAT  H10  SING  N  N  53  
8UK  CAT  H11  SING  N  N  54  
8UK  CBM  H12  SING  N  N  55  
8UK  CAL  H13  SING  N  N  56  
8UK  CAH  H14  SING  N  N  57  
8UK  CAJ  H15  SING  N  N  58  
8UK  NAY  H16  SING  N  N  59  
8UK  CAQ  H17  SING  N  N  60  
8UK  CAQ  H18  SING  N  N  61  
8UK  CAO  H19  SING  N  N  62  
8UK  CAO  H20  SING  N  N  63  
8UK  CAM  H21  SING  N  N  64  
8UK  CAM  H22  SING  N  N  65  
8UK  CAN  H23  SING  N  N  66  
8UK  CAN  H24  SING  N  N  67  
8UK  CAP  H25  SING  N  N  68  
8UK  CAP  H26  SING  N  N  69  
8UK  CAR  H27  SING  N  N  70  
8UK  CAR  H28  SING  N  N  71  
8UK  NAX  H29  SING  N  N  72  
8UK  CAS  H30  SING  N  N  73  
8UK  CAS  H31  SING  N  N  74  
8UK  CAK  H32  SING  N  N  75  
8UK  CAI  H33  SING  N  N  76  
8UK  CAG  H34  SING  N  N  77  
8UK  OAD  H35  SING  N  N  78  
8UK  CAA  H36  SING  N  N  79  
8UK  CAA  H37  SING  N  N  80  
8UK  CAA  H38  SING  N  N  81  
#   #
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
8UK  InChI             InChI                 1.03   "InChI=1S/C32H38ClN3O3/c1-20-13-22-15-23(14-20)31-27(16-22)36-26-18-24(33)9-10-25(26)32(31)34-12-6-4-3-5-7-30(38)35-19-21-8-11-28(37)29(17-21)39-2/h8-11,13,17-18,22-23,37H,3-7,12,14-16,19H2,1-2H3,(H,34,36)(H,35,38)/t22-,23+/m0/s1"  
8UK  InChIKey          InChI                 1.03   JGUYMIZRMYBDGV-XZOQPEGZSA-N  
8UK  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(CNC(=O)CCCCCCNc2c3ccc(Cl)cc3nc4C[C@@H]5C[C@@H](CC(=C5)C)c24)ccc1O"  
8UK  SMILES            CACTVS                3.385  "COc1cc(CNC(=O)CCCCCCNc2c3ccc(Cl)cc3nc4C[CH]5C[CH](CC(=C5)C)c24)ccc1O"  
8UK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC1=C[C@@H]2Cc3c(c(c4ccc(cc4n3)Cl)NCCCCCCC(=O)NCc5ccc(c(c5)OC)O)[C@@H](C2)C1"  
8UK  SMILES            "OpenEye OEToolkits"  2.0.6  "CC1=CC2Cc3c(c(c4ccc(cc4n3)Cl)NCCCCCCC(=O)NCc5ccc(c(c5)OC)O)C(C2)C1"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
8UK  "Create component"  2017-03-09  EBI   
8UK  "Initial release"   2021-10-06  RCSB  
##
