data_HJN
#

_chem_comp.id                                   HJN
_chem_comp.name                                 "[(2~{R},3~{S},4~{S})-5-[5-[(2~{Z})-3,7-dimethylocta-2,6-dienyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H39 N4 O9 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-01
_chem_comp.pdbx_modified_date                   2019-05-30
_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                       594.594
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HJN
_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       6QLV
_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
HJN  N1   N1   N  0  1  N  N  N  -57.110  47.038   -5.664  -0.119  -1.038  -1.265  N1   HJN   1  
HJN  C2   C1   C  0  1  N  N  R  -58.577  48.930  -10.117  -4.545   0.351   0.446  C2   HJN   2  
HJN  N2   N2   N  0  1  N  N  N  -56.314  46.566   -3.076   2.439  -0.855  -0.219  N2   HJN   3  
HJN  N3   N3   N  0  1  N  N  N  -53.087  47.103   -4.776   1.477  -4.282   0.692  N3   HJN   4  
HJN  C4   C2   C  0  1  N  N  S  -57.601  48.061   -7.906  -2.300  -0.344  -0.403  C4   HJN   5  
HJN  C5   C3   C  0  1  N  N  N  -57.597  46.809   -7.049  -1.553  -1.001  -1.565  C5   HJN   6  
HJN  C6   C4   C  0  1  N  N  N  -55.742  47.053   -5.379   0.423  -2.120  -0.608  C6   HJN   7  
HJN  O6   O1   O  0  1  N  N  N  -58.449  49.041   -7.323  -2.082  -1.099   0.791  O6   HJN   8  
HJN  C8   C5   C  0  1  N  N  N  -55.328  46.809   -4.040   1.684  -2.047  -0.084  C8   HJN   9  
HJN  C1   C6   C  0  1  N  N  N  -57.542  50.029  -10.167  -6.042   0.389   0.133  C1   HJN  10  
HJN  C10  C7   C  0  1  Y  N  N  -59.327  47.740   -4.863   0.261   0.981  -2.548  C10  HJN  11  
HJN  C11  C8   C  0  1  Y  N  N  -60.199  47.970   -3.831   1.093   2.025  -2.917  C11  HJN  12  
HJN  C12  C9   C  0  1  Y  N  N  -59.775  47.728   -2.480   2.368   2.118  -2.395  C12  HJN  13  
HJN  C13  C10  C  0  1  Y  N  N  -58.504  47.276   -2.246   2.824   1.167  -1.497  C13  HJN  14  
HJN  C14  C11  C  0  1  N  N  N  -60.712  47.972   -1.329   3.266   3.258  -2.802  C14  HJN  15  
HJN  C15  C12  C  0  1  N  N  N  -61.587  48.475   -4.115   0.605   3.064  -3.894  C15  HJN  16  
HJN  C16  C13  C  0  1  N  N  N  -53.954  46.842   -3.729   2.218  -3.160   0.582  C16  HJN  17  
HJN  C17  C14  C  0  1  N  N  N  -53.463  47.338   -6.076   0.238  -4.339   0.171  C17  HJN  18  
HJN  C18  C15  C  0  1  N  N  N  -56.173  45.398   -2.194   3.655  -0.648   0.571  C18  HJN  19  
HJN  C19  C16  C  0  1  N  N  N  -56.894  44.227   -2.777   4.848  -1.147  -0.203  C19  HJN  20  
HJN  C20  C17  C  0  1  N  N  N  -58.127  43.819   -2.508   5.876  -0.359  -0.401  C20  HJN  21  
HJN  C21  C18  C  0  1  N  N  N  -58.785  44.112   -1.188   5.931   0.990   0.267  C21  HJN  22  
HJN  C22  C19  C  0  1  N  N  N  -58.977  43.091   -3.506   7.003  -0.803  -1.298  C22  HJN  23  
HJN  C23  C20  C  0  1  N  N  N  -60.272  43.811   -1.146   6.666   0.868   1.603  C23  HJN  24  
HJN  C24  C21  C  0  1  N  N  N  -60.944  44.444    0.034   6.721   2.218   2.271  C24  HJN  25  
HJN  C25  C22  C  0  1  N  N  N  -61.698  43.874    0.961   7.872   2.710   2.660  C25  HJN  26  
HJN  C26  C23  C  0  1  N  N  N  -62.056  42.419    0.936   7.946   4.113   3.203  C26  HJN  27  
HJN  C27  C24  C  0  1  N  N  N  -62.264  44.636    2.121   9.120   1.871   2.565  C27  HJN  28  
HJN  C3   C25  C  0  1  N  N  S  -58.119  47.717   -9.305  -3.798  -0.306  -0.716  C3   HJN  29  
HJN  C7   C26  C  0  1  Y  N  N  -58.037  47.275   -4.619   0.709   0.028  -1.652  C7   HJN  30  
HJN  C9   C27  C  0  1  Y  N  N  -57.624  47.044   -3.300   1.999   0.122  -1.125  C9   HJN  31  
HJN  N4   N4   N  0  1  N  N  N  -54.805  47.310   -6.353  -0.296  -3.284  -0.472  N4   HJN  32  
HJN  O1   O2   O  0  1  N  N  N  -58.045  53.426  -11.924  -9.010   0.037   1.047  O1   HJN  33  
HJN  O2   O3   O  0  1  N  N  N  -58.085  51.133  -10.941  -6.726   1.105   1.163  O2   HJN  34  
HJN  O3   O4   O  0  1  N  N  N  -55.883  52.226  -11.387  -8.720   2.270  -0.095  O3   HJN  35  
HJN  O4   O5   O  0  1  N  N  N  -57.371  53.054   -9.518  -8.758   2.067   2.526  O4   HJN  36  
HJN  O5   O6   O  0  1  N  N  N  -58.895  48.519  -11.448  -4.327  -0.403   1.640  O5   HJN  37  
HJN  O7   O7   O  0  1  N  N  N  -57.109  47.021  -10.027  -4.016   0.448  -1.910  O7   HJN  38  
HJN  O8   O8   O  0  1  N  N  N  -53.493  46.648   -2.602   3.340  -3.114   1.058  O8   HJN  39  
HJN  O9   O9   O  0  1  N  N  N  -52.648  47.565   -6.955  -0.410  -5.362   0.283  O9   HJN  40  
HJN  P1   P1   P  0  1  N  N  N  -57.299  52.541  -10.943  -8.319   1.341   1.157  P1   HJN  41  
HJN  H1   H1   H  0  1  N  N  N  -59.481  49.334   -9.638  -4.177   1.367   0.586  H1   HJN  42  
HJN  H2   H2   H  0  1  N  N  N  -52.109  47.122   -4.569   1.841  -5.055   1.152  H2   HJN  43  
HJN  H3   H3   H  0  1  N  N  N  -56.573  48.443   -7.990  -1.933   0.672  -0.263  H3   HJN  44  
HJN  H4   H4   H  0  1  N  N  N  -58.625  46.420   -6.996  -1.719  -0.426  -2.476  H4   HJN  45  
HJN  H5   H5   H  0  1  N  N  N  -56.946  46.062   -7.527  -1.921  -2.018  -1.705  H5   HJN  46  
HJN  H6   H6   H  0  1  N  N  N  -58.132  49.258   -6.454  -2.386  -2.015   0.738  H6   HJN  47  
HJN  H7   H7   H  0  1  N  N  N  -56.625  49.655  -10.646  -6.201   0.887  -0.824  H7   HJN  48  
HJN  H8   H8   H  0  1  N  N  N  -57.311  50.369   -9.147  -6.428  -0.629   0.080  H8   HJN  49  
HJN  H9   H9   H  0  1  N  N  N  -59.644  47.922   -5.879  -0.736   0.912  -2.958  H9   HJN  50  
HJN  H10  H10  H  0  1  N  N  N  -58.180  47.097   -1.231   3.822   1.241  -1.089  H10  HJN  51  
HJN  H11  H11  H  0  1  N  N  N  -61.278  47.053   -1.115   3.122   4.096  -2.120  H11  HJN  52  
HJN  H12  H12  H  0  1  N  N  N  -60.133  48.261   -0.440   4.306   2.933  -2.764  H12  HJN  53  
HJN  H13  H13  H  0  1  N  N  N  -61.410  48.781   -1.590   3.020   3.569  -3.818  H13  HJN  54  
HJN  H14  H14  H  0  1  N  N  N  -62.267  47.622   -4.253   0.126   3.878  -3.350  H14  HJN  55  
HJN  H15  H15  H  0  1  N  N  N  -61.934  49.087   -3.270   1.450   3.454  -4.462  H15  HJN  56  
HJN  H16  H16  H  0  1  N  N  N  -61.575  49.086   -5.030  -0.114   2.611  -4.577  H16  HJN  57  
HJN  H17  H17  H  0  1  N  N  N  -55.107  45.151   -2.084   3.776   0.415   0.780  H17  HJN  58  
HJN  H18  H18  H  0  1  N  N  N  -56.599  45.633   -1.207   3.576  -1.196   1.510  H18  HJN  59  
HJN  H19  H19  H  0  1  N  N  N  -56.347  43.644   -3.503   4.856  -2.154  -0.594  H19  HJN  60  
HJN  H22  H22  H  0  1  N  N  N  -58.290  43.506   -0.415   6.462   1.693  -0.377  H22  HJN  61  
HJN  H23  H23  H  0  1  N  N  N  -58.644  45.179   -0.963   4.918   1.351   0.441  H23  HJN  62  
HJN  H24  H24  H  0  1  N  N  N  -59.953  42.857   -3.056   6.798  -0.491  -2.322  H24  HJN  63  
HJN  H25  H25  H  0  1  N  N  N  -59.125  43.724   -4.393   7.936  -0.351  -0.960  H25  HJN  64  
HJN  H26  H26  H  0  1  N  N  N  -58.477  42.157   -3.801   7.092  -1.889  -1.260  H26  HJN  65  
HJN  H27  H27  H  0  1  N  N  N  -60.737  44.194   -2.066   6.136   0.166   2.246  H27  HJN  66  
HJN  H28  H28  H  0  1  N  N  N  -60.412  42.721   -1.091   7.680   0.507   1.429  H28  HJN  67  
HJN  H29  H29  H  0  1  N  N  N  -60.793  45.508    0.143   5.813   2.780   2.429  H29  HJN  68  
HJN  H30  H30  H  0  1  N  N  N  -62.687  42.181    1.805   7.313   4.195   4.087  H30  HJN  69  
HJN  H31  H31  H  0  1  N  N  N  -62.606  42.193    0.011   8.977   4.344   3.473  H31  HJN  70  
HJN  H32  H32  H  0  1  N  N  N  -61.138  41.815    0.973   7.603   4.815   2.444  H32  HJN  71  
HJN  H33  H33  H  0  1  N  N  N  -62.853  43.957    2.754   9.540   1.957   1.562  H33  HJN  72  
HJN  H34  H34  H  0  1  N  N  N  -61.443  45.068    2.712   9.850   2.222   3.295  H34  HJN  73  
HJN  H35  H35  H  0  1  N  N  N  -62.911  45.443    1.748   8.875   0.829   2.768  H35  HJN  74  
HJN  H36  H36  H  0  1  N  N  N  -58.988  47.054   -9.182  -4.165  -1.323  -0.857  H36  HJN  75  
HJN  H37  H37  H  0  1  N  N  N  -55.112  47.481   -7.289  -1.191  -3.345  -0.840  H37  HJN  76  
HJN  H38  H38  H  0  1  N  N  N  -55.710  52.649  -12.220  -8.302   3.142  -0.089  H38  HJN  77  
HJN  H39  H39  H  0  1  N  N  N  -57.881  53.855   -9.495  -9.707   2.241   2.591  H39  HJN  78  
HJN  H40  H40  H  0  1  N  N  N  -59.546  47.828  -11.419  -4.631  -1.320   1.587  H40  HJN  79  
HJN  H41  H41  H  0  1  N  N  N  -56.823  46.267   -9.525  -3.712   1.365  -1.857  H41  HJN  80  
#   #
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
HJN  O1   P1   DOUB  N  N   1  
HJN  O5   C2   SING  N  N   2  
HJN  O3   P1   SING  N  N   3  
HJN  P1   O2   SING  N  N   4  
HJN  P1   O4   SING  N  N   5  
HJN  O2   C1   SING  N  N   6  
HJN  C1   C2   SING  N  N   7  
HJN  C2   C3   SING  N  N   8  
HJN  O7   C3   SING  N  N   9  
HJN  C3   C4   SING  N  N  10  
HJN  C4   O6   SING  N  N  11  
HJN  C4   C5   SING  N  N  12  
HJN  C5   N1   SING  N  N  13  
HJN  O9   C17  DOUB  N  N  14  
HJN  N4   C17  SING  N  N  15  
HJN  N4   C6   SING  N  N  16  
HJN  C17  N3   SING  N  N  17  
HJN  N1   C6   SING  N  N  18  
HJN  N1   C7   SING  N  N  19  
HJN  C6   C8   DOUB  N  N  20  
HJN  C10  C7   DOUB  Y  N  21  
HJN  C10  C11  SING  Y  N  22  
HJN  N3   C16  SING  N  N  23  
HJN  C7   C9   SING  Y  N  24  
HJN  C15  C11  SING  N  N  25  
HJN  C8   C16  SING  N  N  26  
HJN  C8   N2   SING  N  N  27  
HJN  C11  C12  DOUB  Y  N  28  
HJN  C16  O8   DOUB  N  N  29  
HJN  C22  C20  SING  N  N  30  
HJN  C9   N2   SING  N  N  31  
HJN  C9   C13  DOUB  Y  N  32  
HJN  N2   C18  SING  N  N  33  
HJN  C19  C20  DOUB  N  Z  34  
HJN  C19  C18  SING  N  N  35  
HJN  C20  C21  SING  N  N  36  
HJN  C12  C13  SING  Y  N  37  
HJN  C12  C14  SING  N  N  38  
HJN  C21  C23  SING  N  N  39  
HJN  C23  C24  SING  N  N  40  
HJN  C24  C25  DOUB  N  N  41  
HJN  C26  C25  SING  N  N  42  
HJN  C25  C27  SING  N  N  43  
HJN  C2   H1   SING  N  N  44  
HJN  N3   H2   SING  N  N  45  
HJN  C4   H3   SING  N  N  46  
HJN  C5   H4   SING  N  N  47  
HJN  C5   H5   SING  N  N  48  
HJN  O6   H6   SING  N  N  49  
HJN  C1   H7   SING  N  N  50  
HJN  C1   H8   SING  N  N  51  
HJN  C10  H9   SING  N  N  52  
HJN  C13  H10  SING  N  N  53  
HJN  C14  H11  SING  N  N  54  
HJN  C14  H12  SING  N  N  55  
HJN  C14  H13  SING  N  N  56  
HJN  C15  H14  SING  N  N  57  
HJN  C15  H15  SING  N  N  58  
HJN  C15  H16  SING  N  N  59  
HJN  C18  H17  SING  N  N  60  
HJN  C18  H18  SING  N  N  61  
HJN  C19  H19  SING  N  N  62  
HJN  C21  H22  SING  N  N  63  
HJN  C21  H23  SING  N  N  64  
HJN  C22  H24  SING  N  N  65  
HJN  C22  H25  SING  N  N  66  
HJN  C22  H26  SING  N  N  67  
HJN  C23  H27  SING  N  N  68  
HJN  C23  H28  SING  N  N  69  
HJN  C24  H29  SING  N  N  70  
HJN  C26  H30  SING  N  N  71  
HJN  C26  H31  SING  N  N  72  
HJN  C26  H32  SING  N  N  73  
HJN  C27  H33  SING  N  N  74  
HJN  C27  H34  SING  N  N  75  
HJN  C27  H35  SING  N  N  76  
HJN  C3   H36  SING  N  N  77  
HJN  N4   H37  SING  N  N  78  
HJN  O3   H38  SING  N  N  79  
HJN  O4   H39  SING  N  N  80  
HJN  O5   H40  SING  N  N  81  
HJN  O7   H41  SING  N  N  82  
#   #
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
HJN  InChI             InChI                 1.03   "InChI=1S/C27H39N4O9P/c1-15(2)7-6-8-16(3)9-10-30-19-11-17(4)18(5)12-20(19)31(25-23(30)26(35)29-27(36)28-25)13-21(32)24(34)22(33)14-40-41(37,38)39/h7,9,11-12,21-22,24,32-34H,6,8,10,13-14H2,1-5H3,(H2,37,38,39)(H2,28,29,35,36)/b16-9-/t21-,22+,24-/m0/s1"  
HJN  InChIKey          InChI                 1.03   NUMSCVAFXSDOGX-QKMBGELKSA-N  
HJN  SMILES_CANONICAL  CACTVS                3.385  "CC(C)=CCC\C(C)=C/CN1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C1C(=O)NC(=O)N3"  
HJN  SMILES            CACTVS                3.385  "CC(C)=CCCC(C)=CCN1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C1C(=O)NC(=O)N3"  
HJN  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc2c(cc1C)N(C3=C(N2C/C=C(/C)\CCC=C(C)C)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O"  
HJN  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc2c(cc1C)N(C3=C(N2CC=C(C)CCC=C(C)C)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)O)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          HJN
_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       "[(2~{R},3~{S},4~{S})-5-[5-[(2~{Z})-3,7-dimethylocta-2,6-dienyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HJN  "Create component"    2019-02-01  RCSB  
HJN  "Other modification"  2019-02-13  RCSB  
HJN  "Initial release"     2019-06-05  RCSB  
##
