data_DE0
#

_chem_comp.id                                   DE0
_chem_comp.name                                 "1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C31 H52 N10 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-30
_chem_comp.pdbx_modified_date                   2020-06-12
_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                       644.809
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    DE0
_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       6KK4
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
DE0  C10  C1   C  0  1  N  N  N   8.057  -14.559   5.170   5.019  -0.056  -0.097  C10  DE0   1  
DE0  C13  C2   C  0  1  N  N  N   6.347  -13.828   6.818   5.002  -2.535  -0.090  C13  DE0   2  
DE0  C15  C3   C  0  1  N  N  N   4.180  -15.021   7.130   2.735  -3.568   0.104  C15  DE0   3  
DE0  C20  C4   C  0  1  N  N  N   1.323  -14.541   2.016  -1.757  -3.913  -0.991  C20  DE0   4  
DE0  C21  C5   C  0  1  N  N  N   0.777  -13.468   1.078  -3.225  -3.914  -1.425  C21  DE0   5  
DE0  C22  C6   C  0  1  N  N  N  -0.501  -12.801   1.604  -3.305  -3.895  -2.953  C22  DE0   6  
DE0  C26  C7   C  0  1  N  N  N   2.867  -11.540   3.433  -2.605  -1.727   0.204  C26  DE0   7  
DE0  C28  C8   C  0  1  N  N  S   3.904  -10.534   2.936  -3.268  -0.470   0.709  C28  DE0   8  
DE0  C01  C9   C  0  1  Y  N  N  11.230  -11.459   1.673  -0.964   6.259  -0.434  C01  DE0   9  
DE0  C02  C10  C  0  1  Y  N  N  10.690  -12.724   1.844  -0.339   5.119  -0.904  C02  DE0  10  
DE0  C03  C11  C  0  1  N  N  N  11.621  -13.903   2.119   1.153   5.112  -1.114  C03  DE0  11  
DE0  C05  C12  C  0  1  N  N  N  11.090  -15.873   3.515   3.037   3.644  -0.769  C05  DE0  12  
DE0  C07  C13  C  0  1  N  N  N  11.018  -16.440   4.912   3.670   2.389  -0.225  C07  DE0  13  
DE0  C08  C14  C  0  1  N  N  N   9.560  -16.502   5.290   5.098   2.265  -0.760  C08  DE0  14  
DE0  C12  C15  C  0  1  N  N  R   7.428  -13.349   5.831   5.624  -1.284   0.533  C12  DE0  15  
DE0  C14  C16  C  0  1  N  N  N   5.233  -14.598   6.086   3.980  -3.134   0.879  C14  DE0  16  
DE0  C16  C17  C  0  1  N  N  N   3.010  -15.757   6.455   2.039  -4.706   0.852  C16  DE0  17  
DE0  C18  C18  C  0  1  N  N  N   2.623  -14.950   4.091  -0.233  -3.920   0.967  C18  DE0  18  
DE0  C19  C19  C  0  1  N  N  S   1.934  -13.899   3.256  -1.677  -3.932   0.537  C19  DE0  19  
DE0  C23  C20  C  0  1  N  N  N  -0.888  -11.695   0.611  -4.772  -3.896  -3.387  C23  DE0  20  
DE0  C29  C21  C  0  1  N  N  N   3.169   -9.429   2.168  -4.630  -0.816   1.314  C29  DE0  21  
DE0  C30  C22  C  0  1  N  N  N   4.143   -8.298   1.842  -5.245   0.439   1.936  C30  DE0  22  
DE0  C31  C23  C  0  1  N  N  N   3.400   -7.032   1.393  -6.607   0.093   2.542  C31  DE0  23  
DE0  C32  C24  C  0  1  N  N  N   2.520   -7.233   0.173  -7.222   1.348   3.164  C32  DE0  24  
DE0  C35  C25  C  0  1  N  N  N   6.201  -11.494   2.387  -3.093   1.758  -0.189  C35  DE0  25  
DE0  C37  C26  C  0  1  N  N  N   7.020  -12.147   1.293  -3.264   2.765  -1.297  C37  DE0  26  
DE0  C38  C27  C  0  1  Y  N  N   8.503  -11.868   1.440  -2.453   3.996  -0.991  C38  DE0  27  
DE0  C39  C28  C  0  1  Y  N  N   9.331  -12.941   1.714  -1.084   3.987  -1.181  C39  DE0  28  
DE0  C40  C29  C  0  1  Y  N  N   9.020  -10.597   1.265  -3.077   5.137  -0.521  C40  DE0  29  
DE0  C41  C30  C  0  1  Y  N  N  10.389  -10.384   1.380  -2.334   6.267  -0.242  C41  DE0  30  
DE0  C44  C31  C  0  1  N  N  N   9.236  -11.636   6.062   7.907  -0.604   1.148  C44  DE0  31  
DE0  N04  N1   N  0  1  N  N  N  11.490  -14.493   3.437   1.711   3.865  -0.555  N04  DE0  32  
DE0  N09  N2   N  0  1  N  N  N   9.049  -15.291   5.907   5.744   1.096  -0.132  N09  DE0  33  
DE0  N17  N3   N  0  1  N  N  N   2.409  -14.849   5.499   0.638  -4.793   0.380  N17  DE0  34  
DE0  N24  N4   N  0  1  N  N  N  -2.260  -11.257   0.818  -4.849  -3.877  -4.854  N24  DE0  35  
DE0  N25  N5   N  0  1  N  N  N   2.894  -12.868   2.884  -2.345  -2.734   1.083  N25  DE0  36  
DE0  N33  N6   N  0  1  N  N  N   2.121   -5.903  -0.285  -8.530   1.016   3.745  N33  DE0  37  
DE0  N34  N7   N  0  1  N  N  N   4.850  -11.171   2.014  -3.448   0.460  -0.428  N34  DE0  38  
DE0  N43  N8   N  0  1  N  N  N   8.401  -12.662   6.630   7.070  -1.290   0.299  N43  DE0  39  
DE0  N45  N9   N  0  1  N  N  N   9.177  -11.276   4.832   7.412   0.052   2.161  N45  DE0  40  
DE0  N46  N10  N  0  1  N  N  N  10.168  -11.069   6.992   9.264  -0.609   0.929  N46  DE0  41  
DE0  O06  O1   O  0  1  N  N  N  10.820  -16.528   2.544   3.701   4.447  -1.389  O06  DE0  42  
DE0  O11  O2   O  0  1  N  N  N   7.685  -14.918   4.086   3.903  -0.094  -0.570  O11  DE0  43  
DE0  O27  O3   O  0  1  N  N  N   2.041  -11.231   4.247  -2.309  -1.839  -0.966  O27  DE0  44  
DE0  O36  O4   O  0  1  N  N  N   6.635  -11.297   3.471  -2.651   2.091   0.890  O36  DE0  45  
DE0  O42  O5   O  0  1  N  N  N   3.307  -15.811   3.597   0.149  -3.149   1.821  O42  DE0  46  
DE0  H1   H1   H  0  1  N  N  N   6.810  -14.489   7.565   4.505  -2.269  -1.023  H1   DE0  47  
DE0  H2   H2   H  0  1  N  N  N   5.909  -12.955   7.323   5.784  -3.268  -0.292  H2   DE0  48  
DE0  H3   H3   H  0  1  N  N  N   4.650  -15.689   7.867   2.053  -2.723   0.010  H3   DE0  49  
DE0  H4   H4   H  0  1  N  N  N   3.797  -14.125   7.640   3.027  -3.910  -0.889  H4   DE0  50  
DE0  H5   H5   H  0  1  N  N  N   0.503  -15.209   2.320  -1.259  -4.795  -1.392  H5   DE0  51  
DE0  H6   H6   H  0  1  N  N  N   2.095  -15.123   1.491  -1.268  -3.015  -1.369  H6   DE0  52  
DE0  H7   H7   H  0  1  N  N  N   0.555  -13.933   0.106  -3.714  -4.812  -1.047  H7   DE0  53  
DE0  H8   H8   H  0  1  N  N  N   1.547  -12.694   0.946  -3.723  -3.032  -1.024  H8   DE0  54  
DE0  H9   H9   H  0  1  N  N  N  -0.316  -12.366   2.597  -2.815  -2.997  -3.331  H9   DE0  55  
DE0  H10  H10  H  0  1  N  N  N  -1.310  -13.543   1.674  -2.806  -4.777  -3.354  H10  DE0  56  
DE0  H11  H11  H  0  1  N  N  N   4.436  -10.096   3.793  -2.639  -0.004   1.467  H11  DE0  57  
DE0  H12  H12  H  0  1  N  N  N  12.295  -11.306   1.766  -0.383   7.143  -0.216  H12  DE0  58  
DE0  H13  H13  H  0  1  N  N  N  11.412  -14.684   1.373   1.370   5.163  -2.181  H13  DE0  59  
DE0  H14  H14  H  0  1  N  N  N  12.658  -13.553   2.003   1.596   5.969  -0.609  H14  DE0  60  
DE0  H15  H15  H  0  1  N  N  N  11.457  -17.449   4.933   3.693   2.437   0.864  H15  DE0  61  
DE0  H16  H16  H  0  1  N  N  N  11.562  -15.789   5.612   3.087   1.523  -0.538  H16  DE0  62  
DE0  H17  H17  H  0  1  N  N  N   8.976  -16.697   4.378   5.071   2.130  -1.842  H17  DE0  63  
DE0  H18  H18  H  0  1  N  N  N   9.423  -17.333   5.998   5.659   3.167  -0.517  H18  DE0  64  
DE0  H19  H19  H  0  1  N  N  N   6.982  -12.686   5.075   5.429  -1.276   1.605  H19  DE0  65  
DE0  H20  H20  H  0  1  N  N  N   4.768  -13.951   5.328   4.417  -3.998   1.380  H20  DE0  66  
DE0  H21  H21  H  0  1  N  N  N   5.654  -15.490   5.598   3.703  -2.386   1.622  H21  DE0  67  
DE0  H22  H22  H  0  1  N  N  N   2.267  -16.051   7.211   2.552  -5.646   0.649  H22  DE0  68  
DE0  H23  H23  H  0  1  N  N  N   3.381  -16.654   5.937   2.055  -4.504   1.923  H23  DE0  69  
DE0  H24  H24  H  0  1  N  N  N   1.126  -13.449   3.851  -2.165  -4.830   0.917  H24  DE0  70  
DE0  H25  H25  H  0  1  N  N  N  -0.786  -12.081  -0.414  -5.262  -4.793  -3.009  H25  DE0  71  
DE0  H26  H26  H  0  1  N  N  N  -0.213  -10.837   0.749  -5.270  -3.014  -2.986  H26  DE0  72  
DE0  H27  H27  H  0  1  N  N  N   2.347   -9.038   2.786  -5.289  -1.195   0.533  H27  DE0  73  
DE0  H28  H28  H  0  1  N  N  N   2.761   -9.842   1.234  -4.503  -1.578   2.083  H28  DE0  74  
DE0  H29  H29  H  0  1  N  N  N   4.814   -8.625   1.034  -4.586   0.817   2.717  H29  DE0  75  
DE0  H30  H30  H  0  1  N  N  N   4.736   -8.066   2.739  -5.372   1.201   1.167  H30  DE0  76  
DE0  H31  H31  H  0  1  N  N  N   4.146   -6.258   1.158  -7.266  -0.286   1.761  H31  DE0  77  
DE0  H32  H32  H  0  1  N  N  N   2.766   -6.690   2.224  -6.480  -0.669   3.311  H32  DE0  78  
DE0  H33  H33  H  0  1  N  N  N   1.631   -7.824   0.440  -6.563   1.727   3.945  H33  DE0  79  
DE0  H34  H34  H  0  1  N  N  N   3.082   -7.753  -0.617  -7.350   2.110   2.395  H34  DE0  80  
DE0  H35  H35  H  0  1  N  N  N   6.682  -11.761   0.320  -2.925   2.331  -2.237  H35  DE0  81  
DE0  H36  H36  H  0  1  N  N  N   6.859  -13.234   1.332  -4.317   3.036  -1.382  H36  DE0  82  
DE0  H37  H37  H  0  1  N  N  N   8.922  -13.934   1.825  -0.595   3.096  -1.547  H37  DE0  83  
DE0  H38  H38  H  0  1  N  N  N   8.361   -9.771   1.039  -4.147   5.143  -0.371  H38  DE0  84  
DE0  H39  H39  H  0  1  N  N  N  10.799   -9.394   1.244  -2.822   7.158   0.126  H39  DE0  85  
DE0  H40  H40  H  0  1  N  N  N  11.671  -13.959   4.263   1.162   3.237  -0.060  H40  DE0  86  
DE0  H41  H41  H  0  1  N  N  N   9.372  -14.982   6.801   6.639   1.146   0.238  H41  DE0  87  
DE0  H42  H42  H  0  1  N  N  N   1.818  -14.119   5.841   0.358  -5.426  -0.300  H42  DE0  88  
DE0  H43  H43  H  0  1  N  N  N  -2.484  -10.539   0.159  -5.808  -3.878  -5.166  H43  DE0  89  
DE0  H44  H44  H  0  1  N  N  N  -2.880  -12.031   0.690  -4.346  -3.089  -5.232  H44  DE0  90  
DE0  H46  H46  H  0  1  N  N  N   3.604  -13.095   2.217  -2.585  -2.667   2.020  H46  DE0  91  
DE0  H47  H47  H  0  1  N  N  N   1.537   -5.989  -1.092  -8.957   1.829   4.163  H47  DE0  92  
DE0  H48  H48  H  0  1  N  N  N   1.618   -5.437   0.443  -9.138   0.602   3.055  H48  DE0  93  
DE0  H50  H50  H  0  1  N  N  N   4.543  -11.390   1.088  -3.795   0.167  -1.286  H50  DE0  94  
DE0  H51  H51  H  0  1  N  N  N   8.501  -12.899   7.596   7.438  -1.778  -0.454  H51  DE0  95  
DE0  H52  H52  H  0  1  N  N  N   9.849  -10.568   4.616   8.002   0.535   2.760  H52  DE0  96  
DE0  H53  H53  H  0  1  N  N  N  10.192  -11.395   7.937   9.632  -1.097   0.176  H53  DE0  97  
DE0  H54  H54  H  0  1  N  N  N  10.794  -10.348   6.696   9.854  -0.125   1.528  H54  DE0  98  
#   #
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
DE0  N33  C32  SING  N  N   1  
DE0  C32  C31  SING  N  N   2  
DE0  C23  N24  SING  N  N   3  
DE0  C23  C22  SING  N  N   4  
DE0  C21  C22  SING  N  N   5  
DE0  C21  C20  SING  N  N   6  
DE0  C40  C41  DOUB  Y  N   7  
DE0  C40  C38  SING  Y  N   8  
DE0  C37  C38  SING  N  N   9  
DE0  C37  C35  SING  N  N  10  
DE0  C41  C01  SING  Y  N  11  
DE0  C31  C30  SING  N  N  12  
DE0  C38  C39  DOUB  Y  N  13  
DE0  C01  C02  DOUB  Y  N  14  
DE0  C39  C02  SING  Y  N  15  
DE0  C30  C29  SING  N  N  16  
DE0  C02  C03  SING  N  N  17  
DE0  N34  C35  SING  N  N  18  
DE0  N34  C28  SING  N  N  19  
DE0  C20  C19  SING  N  N  20  
DE0  C03  N04  SING  N  N  21  
DE0  C29  C28  SING  N  N  22  
DE0  C35  O36  DOUB  N  N  23  
DE0  O06  C05  DOUB  N  N  24  
DE0  N25  C19  SING  N  N  25  
DE0  N25  C26  SING  N  N  26  
DE0  C28  C26  SING  N  N  27  
DE0  C19  C18  SING  N  N  28  
DE0  C26  O27  DOUB  N  N  29  
DE0  N04  C05  SING  N  N  30  
DE0  C05  C07  SING  N  N  31  
DE0  O42  C18  DOUB  N  N  32  
DE0  O11  C10  DOUB  N  N  33  
DE0  C18  N17  SING  N  N  34  
DE0  N45  C44  DOUB  N  N  35  
DE0  C07  C08  SING  N  N  36  
DE0  C10  C12  SING  N  N  37  
DE0  C10  N09  SING  N  N  38  
DE0  C08  N09  SING  N  N  39  
DE0  N17  C16  SING  N  N  40  
DE0  C12  N43  SING  N  N  41  
DE0  C12  C13  SING  N  N  42  
DE0  C44  N43  SING  N  N  43  
DE0  C44  N46  SING  N  N  44  
DE0  C14  C13  SING  N  N  45  
DE0  C14  C15  SING  N  N  46  
DE0  C16  C15  SING  N  N  47  
DE0  C13  H1   SING  N  N  48  
DE0  C13  H2   SING  N  N  49  
DE0  C15  H3   SING  N  N  50  
DE0  C15  H4   SING  N  N  51  
DE0  C20  H5   SING  N  N  52  
DE0  C20  H6   SING  N  N  53  
DE0  C21  H7   SING  N  N  54  
DE0  C21  H8   SING  N  N  55  
DE0  C22  H9   SING  N  N  56  
DE0  C22  H10  SING  N  N  57  
DE0  C28  H11  SING  N  N  58  
DE0  C01  H12  SING  N  N  59  
DE0  C03  H13  SING  N  N  60  
DE0  C03  H14  SING  N  N  61  
DE0  C07  H15  SING  N  N  62  
DE0  C07  H16  SING  N  N  63  
DE0  C08  H17  SING  N  N  64  
DE0  C08  H18  SING  N  N  65  
DE0  C12  H19  SING  N  N  66  
DE0  C14  H20  SING  N  N  67  
DE0  C14  H21  SING  N  N  68  
DE0  C16  H22  SING  N  N  69  
DE0  C16  H23  SING  N  N  70  
DE0  C19  H24  SING  N  N  71  
DE0  C23  H25  SING  N  N  72  
DE0  C23  H26  SING  N  N  73  
DE0  C29  H27  SING  N  N  74  
DE0  C29  H28  SING  N  N  75  
DE0  C30  H29  SING  N  N  76  
DE0  C30  H30  SING  N  N  77  
DE0  C31  H31  SING  N  N  78  
DE0  C31  H32  SING  N  N  79  
DE0  C32  H33  SING  N  N  80  
DE0  C32  H34  SING  N  N  81  
DE0  C37  H35  SING  N  N  82  
DE0  C37  H36  SING  N  N  83  
DE0  C39  H37  SING  N  N  84  
DE0  C40  H38  SING  N  N  85  
DE0  C41  H39  SING  N  N  86  
DE0  N04  H40  SING  N  N  87  
DE0  N09  H41  SING  N  N  88  
DE0  N17  H42  SING  N  N  89  
DE0  N24  H43  SING  N  N  90  
DE0  N24  H44  SING  N  N  91  
DE0  N25  H46  SING  N  N  92  
DE0  N33  H47  SING  N  N  93  
DE0  N33  H48  SING  N  N  94  
DE0  N34  H50  SING  N  N  95  
DE0  N43  H51  SING  N  N  96  
DE0  N45  H52  SING  N  N  97  
DE0  N46  H53  SING  N  N  98  
DE0  N46  H54  SING  N  N  99  
#   #
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
DE0  InChI             InChI                 1.03   "InChI=1S/C31H52N10O5/c32-14-4-1-10-23-28(44)36-16-6-3-12-24(41-31(34)35)29(45)37-17-13-26(42)38-20-22-9-7-8-21(18-22)19-27(43)39-25(30(46)40-23)11-2-5-15-33/h7-9,18,23-25H,1-6,10-17,19-20,32-33H2,(H,36,44)(H,37,45)(H,38,42)(H,39,43)(H,40,46)(H4,34,35,41)/t23-,24+,25-/m0/s1"  
DE0  InChIKey          InChI                 1.03   FOLKGZITMGKIDB-GVAUOCQISA-N  
DE0  SMILES_CANONICAL  CACTVS                3.385  "NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CCNC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC1=O)NC(N)=N)c2"  
DE0  SMILES            CACTVS                3.385  "NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CCNC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC1=O)NC(N)=N)c2"  
DE0  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "[H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CCNC1=O)CCCCN)CCCCN"  
DE0  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2cc(c1)CNC(=O)CCNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)CCCCN)CCCCN)NC(=N)N"  
#
_pdbx_chem_comp_identifier.comp_id          DE0
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
DE0  "Create component"  2019-07-30  PDBJ  
DE0  "Initial release"   2020-06-17  RCSB  
##
