data_GBW
# 
_chem_comp.id                                    GBW 
_chem_comp.name                                  
;(2~{S},4~{S})-1-[(2~{S})-2-[2-[2-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxidanylidene-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C50 H64 N8 O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-11 
_chem_comp.pdbx_modified_date                    2019-01-11 
_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                        953.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GBW 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6HM0 
_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 
GBW C10 C1  C 0 1 N N N 8.724  -0.205 -4.692 -13.689 0.871  -0.958 C10 GBW 1   
GBW C13 C2  C 0 1 Y N N 6.245  -0.819 -4.766 -11.531 0.351  0.118  C13 GBW 2   
GBW C15 C3  C 0 1 Y N N 5.134  -2.173 -3.056 -9.520  -0.647 -0.747 C15 GBW 3   
GBW C17 C4  C 0 1 N N N 6.295  -3.413 -1.288 -8.921  -0.160 -2.995 C17 GBW 4   
GBW C21 C5  C 0 1 N N N 1.206  -0.194 -2.090 -5.858  -2.191 1.588  C21 GBW 5   
GBW C22 C6  C 0 1 N N N 0.292  0.396  -0.998 -5.302  -2.941 0.376  C22 GBW 6   
GBW C24 C7  C 0 1 N N N 1.417  -0.678 0.709  -5.984  -1.119 -1.064 C24 GBW 7   
GBW C26 C8  C 0 1 N N N 0.141  1.142  1.134  -4.255  -2.652 -1.789 C26 GBW 8   
GBW O01 O1  O 0 1 N N N 11.156 0.544  -7.216 -16.004 3.456  -0.724 O01 GBW 9   
GBW C02 C9  C 0 1 N N N 10.109 0.270  -6.734 -15.002 2.798  -0.506 C02 GBW 10  
GBW C03 C10 C 0 1 Y N N 8.849  0.029  -7.616 -14.014 3.256  0.475  C03 GBW 11  
GBW C04 C11 C 0 1 Y N N 8.938  0.140  -9.016 -14.160 4.438  1.196  C04 GBW 12  
GBW N05 N1  N 0 1 Y N N 7.864  -0.081 -9.793 -13.231 4.795  2.061  N05 GBW 13  
GBW C06 C12 C 0 1 Y N N 6.639  -0.425 -9.293 -12.146 4.071  2.283  C06 GBW 14  
GBW C07 C13 C 0 1 Y N N 6.478  -0.547 -7.923 -11.918 2.895  1.621  C07 GBW 15  
GBW C08 C14 C 0 1 Y N N 7.616  -0.327 -7.048 -12.863 2.461  0.691  C08 GBW 16  
GBW C09 C15 C 0 1 N N N 7.524  -0.440 -5.520 -12.719 1.217  -0.073 C09 GBW 17  
GBW N11 N2  N 0 1 N N N 10.004 0.148  -5.278 -14.791 1.641  -1.166 N11 GBW 18  
GBW C12 C16 C 0 1 N N N 11.166 0.378  -4.363 -15.787 1.197  -2.144 C12 GBW 19  
GBW C14 C17 C 0 1 Y N N 6.297  -1.816 -3.760 -10.629 0.163  -0.928 C14 GBW 20  
GBW O16 O2  O 0 1 N N N 5.134  -3.183 -2.049 -8.640  -0.831 -1.766 O16 GBW 21  
GBW C18 C18 C 0 1 Y N N 3.886  -1.519 -3.365 -9.306  -1.270 0.475  C18 GBW 22  
GBW C19 C19 C 0 1 N N N 2.583  -1.962 -2.574 -8.097  -2.149 0.669  C19 GBW 23  
GBW N20 N3  N 0 1 N N N 2.191  -1.071 -1.647 -6.976  -1.339 1.163  N20 GBW 24  
GBW N23 N4  N 0 1 N N N 0.917  0.504  0.239  -4.865  -1.972 -0.639 N23 GBW 25  
GBW C25 C20 C 0 1 N N N 2.015  -1.627 -0.392 -6.540  -0.369 0.149  C25 GBW 26  
GBW C27 C21 C 0 1 N N N 0.392  2.674  1.044  -3.593  -1.617 -2.701 C27 GBW 27  
GBW O28 O3  O 0 1 N N N -0.810 3.402  0.757  -2.507  -0.997 -2.009 O28 GBW 28  
GBW C29 C22 C 0 1 N N N -0.822 4.696  1.345  -1.818  -0.009 -2.777 C29 GBW 29  
GBW C65 C23 C 0 1 Y N N 3.842  -0.534 -4.346 -10.196 -1.075 1.521  C65 GBW 30  
GBW O66 O4  O 0 1 N N N 2.609  0.109  -4.670 -9.982  -1.687 2.716  O66 GBW 31  
GBW C67 C24 C 0 1 N N N 2.472  0.625  -5.983 -10.938 -1.442 3.750  C67 GBW 32  
GBW C68 C25 C 0 1 Y N N 5.025  -0.169 -5.052 -11.310 -0.271 1.345  C68 GBW 33  
GBW H1  H1  H 0 1 N N N 8.647  -0.299 -3.619 -13.579 -0.045 -1.519 H1  GBW 34  
GBW H2  H2  H 0 1 N N N 6.107  -4.222 -0.567 -8.143  -0.392 -3.722 H2  GBW 35  
GBW H3  H3  H 0 1 N N N 7.120  -3.701 -1.956 -9.886  -0.492 -3.378 H3  GBW 36  
GBW H4  H4  H 0 1 N N N 6.566  -2.495 -0.746 -8.949  0.916  -2.823 H4  GBW 37  
GBW H5  H5  H 0 1 N N N 1.704  0.643  -2.601 -6.209  -2.909 2.330  H5  GBW 38  
GBW H6  H6  H 0 1 N N N 0.570  -0.735 -2.806 -5.073  -1.572 2.024  H6  GBW 39  
GBW H7  H7  H 0 1 N N N -0.030 1.399  -1.316 -4.453  -3.553 0.684  H7  GBW 40  
GBW H8  H8  H 0 1 N N N -0.588 -0.255 -0.889 -6.078  -3.582 -0.043 H8  GBW 41  
GBW H9  H9  H 0 1 N N N 0.603  -1.215 1.218  -5.633  -0.402 -1.806 H9  GBW 42  
GBW H10 H10 H 0 1 N N N 2.214  -0.449 1.432  -6.768  -1.739 -1.500 H10 GBW 43  
GBW H11 H11 H 0 1 N N N -0.917 0.931  0.918  -3.503  -3.359 -1.436 H11 GBW 44  
GBW H12 H12 H 0 1 N N N 0.385  0.790  2.147  -5.024  -3.188 -2.345 H12 GBW 45  
GBW H13 H13 H 0 1 N N N 9.880  0.406  -9.471 -15.030 5.060  1.047  H13 GBW 46  
GBW H14 H14 H 0 1 N N N 5.807  -0.600 -9.959 -11.422 4.418  3.005  H14 GBW 47  
GBW H15 H15 H 0 1 N N N 5.514  -0.804 -7.509 -11.027 2.317  1.814  H15 GBW 48  
GBW H16 H16 H 0 1 N N N 10.847 0.230  -3.321 -16.601 1.921  -2.189 H16 GBW 49  
GBW H17 H17 H 0 1 N N N 11.970 -0.333 -4.605 -15.320 1.112  -3.125 H17 GBW 50  
GBW H18 H18 H 0 1 N N N 11.535 1.406  -4.491 -16.182 0.226  -1.845 H18 GBW 51  
GBW H19 H19 H 0 1 N N N 7.234  -2.303 -3.533 -10.795 0.647  -1.879 H19 GBW 52  
GBW H20 H20 H 0 1 N N N 1.765  -2.095 -3.297 -8.329  -2.930 1.393  H20 GBW 53  
GBW H21 H21 H 0 1 N N N 2.788  -2.919 -2.072 -7.824  -2.606 -0.282 H21 GBW 54  
GBW H24 H24 H 0 1 N N N 1.338  -2.487 -0.498 -5.763  0.271  0.568  H24 GBW 55  
GBW H25 H25 H 0 1 N N N 2.997  -1.975 -0.038 -7.388  0.242  -0.159 H25 GBW 56  
GBW H26 H26 H 0 1 N N N 1.123  2.867  0.245  -3.218  -2.111 -3.598 H26 GBW 57  
GBW H27 H27 H 0 1 N N N 0.798  3.024  2.005  -4.325  -0.860 -2.982 H27 GBW 58  
GBW H28 H28 H 0 1 N N N -0.270 5.568  0.964  -1.406  -0.469 -3.675 H28 GBW 59  
GBW H29 H29 H 0 1 N N N -1.486 5.011  2.164  -2.513  0.782  -3.059 H29 GBW 60  
GBW H31 H31 H 0 1 N N N 1.481  1.090  -6.093 -10.650 -1.989 4.648  H31 GBW 61  
GBW H32 H32 H 0 1 N N N 3.252  1.379  -6.164 -10.972 -0.375 3.969  H32 GBW 62  
GBW H33 H33 H 0 1 N N N 2.577  -0.193 -6.711 -11.922 -1.777 3.421  H33 GBW 63  
GBW H34 H34 H 0 1 N N N 4.988  0.604  -5.805 -12.007 -0.127 2.157  H34 GBW 64  
GBW C1  C26 C 0 1 N N N ?      ?      ?      -0.682  0.585  -1.941 C1  GBW 65  
GBW O1  O5  O 0 1 N N N ?      ?      ?      0.289   -0.428 -1.669 O1  GBW 66  
GBW C2  C27 C 0 1 N N N ?      ?      ?      1.398   0.025  -0.890 C2  GBW 67  
GBW C3  C28 C 0 1 N N N ?      ?      ?      2.353   -1.118 -0.664 C3  GBW 68  
GBW N1  N5  N 0 1 N N N ?      ?      ?      3.480   -0.924 0.050  N1  GBW 69  
GBW O2  O6  O 0 1 N N N ?      ?      ?      2.109   -2.213 -1.125 O2  GBW 70  
GBW C4  C29 C 0 1 N N S ?      ?      ?      4.409   -2.036 0.269  C4  GBW 71  
GBW C5  C30 C 0 1 N N N ?      ?      ?      5.792   -1.492 0.518  C5  GBW 72  
GBW C6  C31 C 0 1 N N N ?      ?      ?      3.954   -2.849 1.483  C6  GBW 73  
GBW C7  C32 C 0 1 N N N ?      ?      ?      2.617   -3.524 1.172  C7  GBW 74  
GBW C8  C33 C 0 1 N N N ?      ?      ?      5.003   -3.916 1.804  C8  GBW 75  
GBW C9  C34 C 0 1 N N N ?      ?      ?      3.788   -1.918 2.686  C9  GBW 76  
GBW O3  O7  O 0 1 N N N ?      ?      ?      5.935   -0.447 1.115  O3  GBW 77  
GBW N2  N6  N 0 1 N N N ?      ?      ?      6.871   -2.169 0.076  N2  GBW 78  
GBW C11 C35 C 0 1 N N N ?      ?      ?      6.841   -3.388 -0.751 C11 GBW 79  
GBW C16 C36 C 0 1 N N R ?      ?      ?      8.192   -4.092 -0.469 C16 GBW 80  
GBW C20 C37 C 0 1 N N N ?      ?      ?      9.154   -2.881 -0.340 C20 GBW 81  
GBW C23 C38 C 0 1 N N S ?      ?      ?      8.273   -1.808 0.335  C23 GBW 82  
GBW O4  O8  O 0 1 N N N ?      ?      ?      8.138   -4.835 0.751  O4  GBW 83  
GBW C28 C39 C 0 1 N N N ?      ?      ?      8.578   -0.453 -0.251 C28 GBW 84  
GBW N3  N7  N 0 1 N N N ?      ?      ?      9.816   0.067  -0.138 N3  GBW 85  
GBW O5  O9  O 0 1 N N N ?      ?      ?      7.708   0.169  -0.824 O5  GBW 86  
GBW C30 C40 C 0 1 N N N ?      ?      ?      10.112  1.384  -0.707 C30 GBW 87  
GBW C31 C41 C 0 1 Y N N ?      ?      ?      11.555  1.731  -0.446 C31 GBW 88  
GBW C32 C42 C 0 1 Y N N ?      ?      ?      12.526  1.372  -1.363 C32 GBW 89  
GBW C33 C43 C 0 1 Y N N ?      ?      ?      13.849  1.687  -1.130 C33 GBW 90  
GBW C34 C44 C 0 1 Y N N ?      ?      ?      14.206  2.369  0.034  C34 GBW 91  
GBW C35 C45 C 0 1 Y N N ?      ?      ?      13.221  2.729  0.955  C35 GBW 92  
GBW C36 C46 C 0 1 Y N N ?      ?      ?      11.901  2.413  0.707  C36 GBW 93  
GBW C41 C47 C 0 1 Y N N ?      ?      ?      15.622  2.710  0.290  C41 GBW 94  
GBW S1  S1  S 0 1 Y N N ?      ?      ?      16.495  2.454  1.800  S1  GBW 95  
GBW C38 C48 C 0 1 Y N N ?      ?      ?      17.908  3.121  1.107  C38 GBW 96  
GBW N4  N8  N 0 1 Y N N ?      ?      ?      17.686  3.474  -0.115 N4  GBW 97  
GBW C40 C49 C 0 1 Y N N ?      ?      ?      16.479  3.267  -0.592 C40 GBW 98  
GBW C37 C50 C 0 1 N N N ?      ?      ?      16.082  3.631  -2.000 C37 GBW 99  
GBW H22 H22 H 0 1 N N N ?      ?      ?      -0.213  1.400  -2.493 H22 GBW 100 
GBW H23 H23 H 0 1 N N N ?      ?      ?      -1.083  0.966  -1.002 H23 GBW 101 
GBW H30 H30 H 0 1 N N N ?      ?      ?      1.911   0.828  -1.419 H30 GBW 102 
GBW H35 H35 H 0 1 N N N ?      ?      ?      1.040   0.394  0.072  H35 GBW 103 
GBW H36 H36 H 0 1 N N N ?      ?      ?      3.676   -0.049 0.419  H36 GBW 104 
GBW H37 H37 H 0 1 N N N ?      ?      ?      4.423   -2.676 -0.613 H37 GBW 105 
GBW H38 H38 H 0 1 N N N ?      ?      ?      2.735   -4.187 0.315  H38 GBW 106 
GBW H39 H39 H 0 1 N N N ?      ?      ?      2.293   -4.103 2.037  H39 GBW 107 
GBW H40 H40 H 0 1 N N N ?      ?      ?      1.870   -2.764 0.944  H40 GBW 108 
GBW H41 H41 H 0 1 N N N ?      ?      ?      5.972   -3.440 1.950  H41 GBW 109 
GBW H42 H42 H 0 1 N N N ?      ?      ?      4.716   -4.444 2.713  H42 GBW 110 
GBW H43 H43 H 0 1 N N N ?      ?      ?      5.066   -4.623 0.977  H43 GBW 111 
GBW H44 H44 H 0 1 N N N ?      ?      ?      3.042   -1.158 2.458  H44 GBW 112 
GBW H45 H45 H 0 1 N N N ?      ?      ?      3.464   -2.498 3.551  H45 GBW 113 
GBW H46 H46 H 0 1 N N N ?      ?      ?      4.741   -1.437 2.908  H46 GBW 114 
GBW H47 H47 H 0 1 N N N ?      ?      ?      6.011   -4.028 -0.454 H47 GBW 115 
GBW H48 H48 H 0 1 N N N ?      ?      ?      6.762   -3.129 -1.807 H48 GBW 116 
GBW H49 H49 H 0 1 N N N ?      ?      ?      8.480   -4.734 -1.302 H49 GBW 117 
GBW H50 H50 H 0 1 N N N ?      ?      ?      10.009  -3.133 0.288  H50 GBW 118 
GBW H51 H51 H 0 1 N N N ?      ?      ?      9.482   -2.544 -1.323 H51 GBW 119 
GBW H52 H52 H 0 1 N N N ?      ?      ?      8.457   -1.800 1.409  H52 GBW 120 
GBW H53 H53 H 0 1 N N N ?      ?      ?      7.478   -5.542 0.752  H53 GBW 121 
GBW H54 H54 H 0 1 N N N ?      ?      ?      10.511  -0.431 0.320  H54 GBW 122 
GBW H55 H55 H 0 1 N N N ?      ?      ?      9.931   1.364  -1.782 H55 GBW 123 
GBW H56 H56 H 0 1 N N N ?      ?      ?      9.468   2.132  -0.244 H56 GBW 124 
GBW H57 H57 H 0 1 N N N ?      ?      ?      12.249  0.844  -2.263 H57 GBW 125 
GBW H58 H58 H 0 1 N N N ?      ?      ?      14.607  1.406  -1.846 H58 GBW 126 
GBW H59 H59 H 0 1 N N N ?      ?      ?      13.491  3.257  1.858  H59 GBW 127 
GBW H60 H60 H 0 1 N N N ?      ?      ?      11.138  2.690  1.419  H60 GBW 128 
GBW H61 H61 H 0 1 N N N ?      ?      ?      18.853  3.230  1.619  H61 GBW 129 
GBW H62 H62 H 0 1 N N N ?      ?      ?      16.187  2.757  -2.644 H62 GBW 130 
GBW H63 H63 H 0 1 N N N ?      ?      ?      15.046  3.967  -2.010 H63 GBW 131 
GBW H64 H64 H 0 1 N N N ?      ?      ?      16.727  4.430  -2.364 H64 GBW 132 
# 
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 
GBW N05 C06 DOUB Y N 1   
GBW N05 C04 SING Y N 2   
GBW C06 C07 SING Y N 3   
GBW C04 C03 DOUB Y N 4   
GBW C07 C08 DOUB Y N 5   
GBW C03 C08 SING Y N 6   
GBW C03 C02 SING N N 7   
GBW O01 C02 DOUB N N 8   
GBW C08 C09 SING N N 9   
GBW C02 N11 SING N N 10  
GBW C67 O66 SING N N 11  
GBW C09 C13 SING N N 12  
GBW C09 C10 DOUB N N 13  
GBW N11 C10 SING N N 14  
GBW N11 C12 SING N N 15  
GBW C68 C13 DOUB Y N 16  
GBW C68 C65 SING Y N 17  
GBW C13 C14 SING Y N 18  
GBW O66 C65 SING N N 19  
GBW C65 C18 DOUB Y N 20  
GBW C14 C15 DOUB Y N 21  
GBW C18 C15 SING Y N 22  
GBW C18 C19 SING N N 23  
GBW C15 O16 SING N N 24  
GBW C19 N20 SING N N 25  
GBW C21 N20 SING N N 26  
GBW C21 C22 SING N N 27  
GBW O16 C17 SING N N 28  
GBW N20 C25 SING N N 29  
GBW C22 N23 SING N N 30  
GBW C25 C24 SING N N 31  
GBW N23 C24 SING N N 32  
GBW N23 C26 SING N N 33  
GBW O28 C27 SING N N 34  
GBW O28 C29 SING N N 35  
GBW C27 C26 SING N N 36  
GBW C10 H1  SING N N 37  
GBW C17 H2  SING N N 38  
GBW C17 H3  SING N N 39  
GBW C17 H4  SING N N 40  
GBW C21 H5  SING N N 41  
GBW C21 H6  SING N N 42  
GBW C22 H7  SING N N 43  
GBW C22 H8  SING N N 44  
GBW C24 H9  SING N N 45  
GBW C24 H10 SING N N 46  
GBW C26 H11 SING N N 47  
GBW C26 H12 SING N N 48  
GBW C04 H13 SING N N 49  
GBW C06 H14 SING N N 50  
GBW C07 H15 SING N N 51  
GBW C12 H16 SING N N 52  
GBW C12 H17 SING N N 53  
GBW C12 H18 SING N N 54  
GBW C14 H19 SING N N 55  
GBW C19 H20 SING N N 56  
GBW C19 H21 SING N N 57  
GBW C25 H24 SING N N 58  
GBW C25 H25 SING N N 59  
GBW C27 H26 SING N N 60  
GBW C27 H27 SING N N 61  
GBW C29 H28 SING N N 62  
GBW C29 H29 SING N N 63  
GBW C67 H31 SING N N 64  
GBW C67 H32 SING N N 65  
GBW C67 H33 SING N N 66  
GBW C68 H34 SING N N 67  
GBW C29 C1  SING N N 68  
GBW C1  O1  SING N N 69  
GBW O1  C2  SING N N 70  
GBW C2  C3  SING N N 71  
GBW C3  N1  SING N N 72  
GBW C3  O2  DOUB N N 73  
GBW N1  C4  SING N N 74  
GBW C4  C5  SING N N 75  
GBW C4  C6  SING N N 76  
GBW C6  C7  SING N N 77  
GBW C6  C8  SING N N 78  
GBW C6  C9  SING N N 79  
GBW C5  O3  DOUB N N 80  
GBW C5  N2  SING N N 81  
GBW N2  C11 SING N N 82  
GBW C11 C16 SING N N 83  
GBW C16 C20 SING N N 84  
GBW C20 C23 SING N N 85  
GBW C23 N2  SING N N 86  
GBW C16 O4  SING N N 87  
GBW C23 C28 SING N N 88  
GBW C28 N3  SING N N 89  
GBW C28 O5  DOUB N N 90  
GBW N3  C30 SING N N 91  
GBW C30 C31 SING N N 92  
GBW C31 C32 SING Y N 93  
GBW C32 C33 DOUB Y N 94  
GBW C33 C34 SING Y N 95  
GBW C34 C35 DOUB Y N 96  
GBW C35 C36 SING Y N 97  
GBW C36 C31 DOUB Y N 98  
GBW C34 C41 SING N N 99  
GBW C41 S1  SING Y N 100 
GBW S1  C38 SING Y N 101 
GBW C38 N4  DOUB Y N 102 
GBW N4  C40 SING Y N 103 
GBW C40 C41 DOUB Y N 104 
GBW C40 C37 SING N N 105 
GBW C1  H22 SING N N 106 
GBW C1  H23 SING N N 107 
GBW C2  H30 SING N N 108 
GBW C2  H35 SING N N 109 
GBW N1  H36 SING N N 110 
GBW C4  H37 SING N N 111 
GBW C7  H38 SING N N 112 
GBW C7  H39 SING N N 113 
GBW C7  H40 SING N N 114 
GBW C8  H41 SING N N 115 
GBW C8  H42 SING N N 116 
GBW C8  H43 SING N N 117 
GBW C9  H44 SING N N 118 
GBW C9  H45 SING N N 119 
GBW C9  H46 SING N N 120 
GBW C11 H47 SING N N 121 
GBW C11 H48 SING N N 122 
GBW C16 H49 SING N N 123 
GBW C20 H50 SING N N 124 
GBW C20 H51 SING N N 125 
GBW C23 H52 SING N N 126 
GBW O4  H53 SING N N 127 
GBW N3  H54 SING N N 128 
GBW C30 H55 SING N N 129 
GBW C30 H56 SING N N 130 
GBW C32 H57 SING N N 131 
GBW C33 H58 SING N N 132 
GBW C35 H59 SING N N 133 
GBW C36 H60 SING N N 134 
GBW C38 H61 SING N N 135 
GBW C37 H62 SING N N 136 
GBW C37 H63 SING N N 137 
GBW C37 H64 SING N N 138 
# 
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 
GBW InChI            InChI                1.03  
;InChI=1S/C50H64N8O9S/c1-32-45(68-31-53-32)34-10-8-33(9-11-34)25-52-47(61)41-24-36(59)27-58(41)49(63)46(50(2,3)4)54-44(60)30-67-21-20-66-19-18-56-14-16-57(17-15-56)29-40-42(64-6)22-35(23-43(40)65-7)39-28-55(5)48(62)38-26-51-13-12-37(38)39/h8-13,22-23,26,28,31,36,41,46,59H,14-21,24-25,27,29-30H2,1-7H3,(H,52,61)(H,54,60)
;
GBW InChIKey         InChI                1.03  RPMQBLMPGMFXLD-UHFFFAOYSA-N 
GBW SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc(OC)c1CN2CCN(CCOCCOCC(=O)NC(C(=O)N3CC(O)CC3C(=O)NCc4ccc(cc4)c5scnc5C)C(C)(C)C)CC2)C6=CN(C)C(=O)c7cnccc67" 
GBW SMILES           CACTVS               3.385 "COc1cc(cc(OC)c1CN2CCN(CCOCCOCC(=O)NC(C(=O)N3CC(O)CC3C(=O)NCc4ccc(cc4)c5scnc5C)C(C)(C)C)CC2)C6=CN(C)C(=O)c7cnccc67" 
GBW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCN4CCN(CC4)Cc5c(cc(cc5OC)C6=CN(C(=O)c7c6ccnc7)C)OC)O" 
GBW SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOCCN4CCN(CC4)Cc5c(cc(cc5OC)C6=CN(C(=O)c7c6ccnc7)C)OC)O" 
# 
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 
GBW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
;(2~{S},4~{S})-1-[(2~{S})-2-[2-[2-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxidanylidene-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GBW "Create component" 2018-09-11 EBI  
GBW "Initial release"  2019-01-16 RCSB 
# 
