data_UJN
#

_chem_comp.id                                   UJN
_chem_comp.name                                 "[oxidanyl-[(2S,3R,5S,6S)-4-phenylmethoxy-2,3,5,6-tetraphosphonooxy-cyclohexyl]oxy-phosphoryl]methylphosphonic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H26 O23 P6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "[oxidanyl-[(2~{S},3~{R},5~{S},6~{S})-4-phenylmethoxy-2,3,5,6-tetraphosphonooxy-cyclohexyl]oxy-phosphoryl]methylphosphonic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-25
_chem_comp.pdbx_modified_date                   2022-03-18
_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                       748.185
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UJN
_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       7NNJ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
UJN  C4   C1   C  0  1  N  N  R  20.371  -15.388  12.580   1.217  -1.243  -0.370  C4   UJN   1  
UJN  C5   C2   C  0  1  N  N  N  19.917  -16.607  13.386   1.860  -0.007   0.263  C5   UJN   2  
UJN  C6   C3   C  0  1  N  N  N  20.209  -17.257  15.687   4.179  -0.424   0.703  C6   UJN   3  
UJN  C7   C4   C  0  1  Y  N  N  20.385  -16.695  17.076   5.562  -0.126   0.186  C7   UJN   4  
UJN  C8   C5   C  0  1  Y  N  N  19.378  -16.791  18.019   6.152  -0.970  -0.737  C8   UJN   5  
UJN  C10  C6   C  0  1  Y  N  N  20.730  -15.668  19.646   8.101   0.421  -0.764  C10  UJN   6  
UJN  C13  C7   C  0  1  N  N  S  18.590  -17.104  12.826   1.069   1.240  -0.136  C13  UJN   7  
UJN  P1   P1   P  0  1  N  N  N  18.937  -16.182   7.869  -3.633  -0.234  -0.813  P1   UJN   8  
UJN  P2   P2   P  0  1  N  N  N  16.169  -16.297   6.571  -6.589  -0.544  -0.984  P2   UJN   9  
UJN  P3   P3   P  0  1  N  N  N  23.053  -16.515  10.461  -0.846  -2.794   2.298  P3   UJN  10  
UJN  P4   P4   P  0  1  N  N  N  21.944  -13.415  13.403   2.664  -3.378  -1.070  P4   UJN  11  
UJN  P5   P5   P  0  1  N  N  N  16.846  -18.309  14.437   2.332   3.579  -0.411  P5   UJN  12  
UJN  P6   P6   P  0  1  N  N  N  17.178  -19.453  10.470  -1.822   3.242   1.054  P6   UJN  13  
UJN  C1   C8   C  0  1  N  N  N  17.313  -16.992   7.780  -5.153  -0.564   0.139  C1   UJN  14  
UJN  O1   O1   O  0  1  N  N  N  19.743  -16.638   6.692  -3.464  -1.276  -1.849  O1   UJN  15  
UJN  C2   C9   C  0  1  N  N  N  19.227  -16.280  10.539  -1.017  -0.128  -0.279  C2   UJN  16  
UJN  O2   O2   O  0  1  N  N  N  14.928  -17.166   6.558  -7.931  -0.836  -0.144  O2   UJN  17  
UJN  C3   C10  C  0  1  N  N  S  20.517  -15.717  11.103  -0.226  -1.375   0.120  C3   UJN  18  
UJN  O3   O3   O  0  1  N  N  N  15.904  -14.903   7.105  -6.700   0.900  -1.688  O3   UJN  19  
UJN  O4   O4   O  0  1  N  N  N  16.866  -16.279   5.229  -6.419  -1.587  -2.021  O4   UJN  20  
UJN  O5   O5   O  0  1  N  N  N  18.778  -14.699   8.005  -3.744   1.210  -1.516  O5   UJN  21  
UJN  O6   O6   O  0  1  N  N  N  19.547  -16.777   9.199  -2.365  -0.251   0.179  O6   UJN  22  
UJN  O7   O7   O  0  1  N  N  N  21.528  -16.768  10.945  -0.235  -1.510   1.543  O7   UJN  23  
UJN  O8   O8   O  0  1  N  N  N  23.867  -16.255  11.717  -0.807  -2.550   3.889  O8   UJN  24  
UJN  C9   C11  C  0  1  Y  N  N  19.548  -16.275  19.298   7.421  -0.697  -1.212  C9   UJN  25  
UJN  O9   O9   O  0  1  N  N  N  23.015  -15.306   9.544  -2.246  -3.002   1.865  O9   UJN  26  
UJN  O10  O10  O  0  1  N  N  N  23.497  -17.769   9.731   0.028  -4.096   1.934  O10  UJN  27  
UJN  C11  C12  C  0  1  Y  N  N  21.744  -15.573  18.722   7.509   1.267   0.155  C11  UJN  28  
UJN  O11  O11  O  0  1  N  N  N  21.671  -14.964  13.092   1.955  -2.408   0.003  O11  UJN  29  
UJN  C12  C13  C  0  1  Y  N  N  21.576  -16.084  17.445   6.240   0.994   0.630  C12  UJN  30  
UJN  O12  O12  O  0  1  N  N  N  21.818  -12.671  12.086   3.572  -2.584  -1.928  O12  UJN  31  
UJN  O13  O13  O  0  1  N  N  N  20.890  -12.991  14.414   3.510  -4.507  -0.295  O13  UJN  32  
UJN  C14  C14  C  0  1  N  N  S  18.750  -17.467  11.358  -0.374   1.108   0.354  C14  UJN  33  
UJN  O14  O14  O  0  1  N  N  N  23.347  -13.366  13.973   1.540  -4.081  -1.983  O14  UJN  34  
UJN  O15  O15  O  0  1  N  N  N  19.795  -16.243  14.764   3.207   0.116  -0.195  O15  UJN  35  
UJN  O16  O16  O  0  1  N  N  N  18.193  -18.307  13.558   1.669   2.394   0.455  O16  UJN  36  
UJN  O17  O17  O  0  1  N  N  N  15.673  -18.190  13.477   1.338   4.099  -1.376  O17  UJN  37  
UJN  O18  O18  O  0  1  N  N  N  16.820  -19.610  15.213   2.797   4.766   0.572  O18  UJN  38  
UJN  O19  O19  O  0  1  N  N  N  16.981  -17.096  15.338   3.609   3.011  -1.208  O19  UJN  39  
UJN  O20  O20  O  0  1  N  N  N  17.457  -17.907  10.832  -1.113   2.273  -0.019  O20  UJN  40  
UJN  O21  O21  O  0  1  N  N  N  17.435  -20.257  11.731  -2.447   4.517   0.294  O21  UJN  41  
UJN  O22  O22  O  0  1  N  N  N  15.730  -19.537  10.021  -2.995   2.439   1.809  O22  UJN  42  
UJN  O23  O23  O  0  1  N  N  N  18.154  -19.801   9.358  -0.821   3.700   2.043  O23  UJN  43  
UJN  H1   H1   H  0  1  N  N  N  19.635  -14.580  12.701   1.224  -1.140  -1.456  H1   UJN  44  
UJN  H2   H2   H  0  1  N  N  N  20.668  -17.403  13.273   1.853  -0.110   1.348  H2   UJN  45  
UJN  H3   H3   H  0  1  N  N  N  19.446  -18.049  15.715   4.043  -1.503   0.778  H3   UJN  46  
UJN  H4   H4   H  0  1  N  N  N  21.166  -17.681  15.348   4.054   0.027   1.688  H4   UJN  47  
UJN  H5   H5   H  0  1  N  N  N  18.448  -17.273  17.758   5.621  -1.843  -1.087  H5   UJN  48  
UJN  H6   H6   H  0  1  N  N  N  20.862  -15.267  20.640   9.092   0.634  -1.134  H6   UJN  49  
UJN  H7   H7   H  0  1  N  N  N  17.827  -16.319  12.932   1.076   1.343  -1.222  H7   UJN  50  
UJN  H8   H8   H  0  1  N  N  N  16.843  -16.921   8.772  -5.078  -1.542   0.615  H8   UJN  51  
UJN  H9   H9   H  0  1  N  N  N  17.475  -18.050   7.526  -5.278   0.203   0.902  H9   UJN  52  
UJN  H10  H10  H  0  1  N  N  N  18.451  -15.502  10.501  -1.010  -0.025  -1.364  H10  UJN  53  
UJN  H11  H11  H  0  1  N  N  N  14.815  -17.545   5.694  -8.737  -0.841  -0.679  H11  UJN  54  
UJN  H12  H12  H  0  1  N  N  N  20.807  -14.814  10.546  -0.684  -2.256  -0.331  H12  UJN  55  
UJN  H13  H13  H  0  1  N  N  N  16.230  -14.259   6.487  -6.813   1.632  -1.067  H13  UJN  56  
UJN  H14  H14  H  0  1  N  N  N  19.233  -14.265   7.293  -3.857   1.943  -0.895  H14  UJN  57  
UJN  H15  H15  H  0  1  N  N  N  24.208  -15.368  11.696  -1.160  -3.285   4.409  H15  UJN  58  
UJN  H16  H16  H  0  1  N  N  N  18.749  -16.351  20.020   7.882  -1.356  -1.932  H16  UJN  59  
UJN  H17  H17  H  0  1  N  N  N  23.672  -17.561   8.821   0.958  -4.030   2.190  H17  UJN  60  
UJN  H18  H18  H  0  1  N  N  N  22.675  -15.098  18.993   8.039   2.142   0.503  H18  UJN  61  
UJN  H19  H19  H  0  1  N  N  N  22.380  -16.006  16.729   5.777   1.656   1.347  H19  UJN  62  
UJN  H20  H20  H  0  1  N  N  N  20.333  -12.324  14.030   3.966  -5.128  -0.880  H20  UJN  63  
UJN  H21  H21  H  0  1  N  N  N  19.484  -18.281  11.269  -0.381   1.005   1.439  H21  UJN  64  
UJN  H22  H22  H  0  1  N  N  N  23.908  -12.867  13.391   0.909  -4.619  -1.485  H22  UJN  65  
UJN  H23  H23  H  0  1  N  N  N  16.062  -20.120  14.952   3.206   5.516   0.118  H23  UJN  66  
UJN  H24  H24  H  0  1  N  N  N  16.295  -16.471  15.134   4.269   2.586  -0.643  H24  UJN  67  
UJN  H25  H25  H  0  1  N  N  N  18.172  -20.840  11.591  -2.891   5.145   0.880  H25  UJN  68  
UJN  H26  H26  H  0  1  N  N  N  15.696  -19.797   9.108  -3.688   2.109   1.221  H26  UJN  69  
#   #
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
UJN  O4   P2   DOUB  N  N   1  
UJN  O2   P2   SING  N  N   2  
UJN  P2   O3   SING  N  N   3  
UJN  P2   C1   SING  N  N   4  
UJN  O1   P1   DOUB  N  N   5  
UJN  C1   P1   SING  N  N   6  
UJN  P1   O5   SING  N  N   7  
UJN  P1   O6   SING  N  N   8  
UJN  O6   C2   SING  N  N   9  
UJN  O23  P6   DOUB  N  N  10  
UJN  O9   P3   DOUB  N  N  11  
UJN  O10  P3   SING  N  N  12  
UJN  O22  P6   SING  N  N  13  
UJN  P3   O7   SING  N  N  14  
UJN  P3   O8   SING  N  N  15  
UJN  P6   O20  SING  N  N  16  
UJN  P6   O21  SING  N  N  17  
UJN  C2   C3   SING  N  N  18  
UJN  C2   C14  SING  N  N  19  
UJN  O20  C14  SING  N  N  20  
UJN  O7   C3   SING  N  N  21  
UJN  C3   C4   SING  N  N  22  
UJN  C14  C13  SING  N  N  23  
UJN  O12  P4   DOUB  N  N  24  
UJN  C4   O11  SING  N  N  25  
UJN  C4   C5   SING  N  N  26  
UJN  C13  C5   SING  N  N  27  
UJN  C13  O16  SING  N  N  28  
UJN  O11  P4   SING  N  N  29  
UJN  C5   O15  SING  N  N  30  
UJN  P4   O14  SING  N  N  31  
UJN  P4   O13  SING  N  N  32  
UJN  O17  P5   DOUB  N  N  33  
UJN  O16  P5   SING  N  N  34  
UJN  P5   O18  SING  N  N  35  
UJN  P5   O19  SING  N  N  36  
UJN  O15  C6   SING  N  N  37  
UJN  C6   C7   SING  N  N  38  
UJN  C7   C12  DOUB  Y  N  39  
UJN  C7   C8   SING  Y  N  40  
UJN  C12  C11  SING  Y  N  41  
UJN  C8   C9   DOUB  Y  N  42  
UJN  C11  C10  DOUB  Y  N  43  
UJN  C9   C10  SING  Y  N  44  
UJN  C4   H1   SING  N  N  45  
UJN  C5   H2   SING  N  N  46  
UJN  C6   H3   SING  N  N  47  
UJN  C6   H4   SING  N  N  48  
UJN  C8   H5   SING  N  N  49  
UJN  C10  H6   SING  N  N  50  
UJN  C13  H7   SING  N  N  51  
UJN  C1   H8   SING  N  N  52  
UJN  C1   H9   SING  N  N  53  
UJN  C2   H10  SING  N  N  54  
UJN  O2   H11  SING  N  N  55  
UJN  C3   H12  SING  N  N  56  
UJN  O3   H13  SING  N  N  57  
UJN  O5   H14  SING  N  N  58  
UJN  O8   H15  SING  N  N  59  
UJN  C9   H16  SING  N  N  60  
UJN  O10  H17  SING  N  N  61  
UJN  C11  H18  SING  N  N  62  
UJN  C12  H19  SING  N  N  63  
UJN  O13  H20  SING  N  N  64  
UJN  C14  H21  SING  N  N  65  
UJN  O14  H22  SING  N  N  66  
UJN  O18  H23  SING  N  N  67  
UJN  O19  H24  SING  N  N  68  
UJN  O21  H25  SING  N  N  69  
UJN  O22  H26  SING  N  N  70  
#   #
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
UJN  InChI             InChI                 1.03   "InChI=1S/C14H26O23P6/c15-38(16,17)7-39(18,19)33-12-13(36-42(26,27)28)10(34-40(20,21)22)9(32-6-8-4-2-1-3-5-8)11(35-41(23,24)25)14(12)37-43(29,30)31/h1-5,9-14H,6-7H2,(H,18,19)(H2,15,16,17)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)/t9-,10-,11+,12-,13-,14-/m1/s1"  
UJN  InChIKey          InChI                 1.03   WTIJGFYHWWTXHU-BUCHIQEDSA-N  
UJN  SMILES_CANONICAL  CACTVS                3.385  "O[P](O)(=O)C[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](OCc2ccccc2)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O"  
UJN  SMILES            CACTVS                3.385  "O[P](O)(=O)C[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](OCc2ccccc2)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O"  
UJN  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)COC2[C@@H]([C@H](C([C@@H]([C@@H]2OP(=O)(O)O)OP(=O)(O)O)OP(=O)(CP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O"  
UJN  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)COC2C(C(C(C(C2OP(=O)(O)O)OP(=O)(O)O)OP(=O)(CP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O"  
#
_pdbx_chem_comp_identifier.comp_id          UJN
_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       "[oxidanyl-[(2~{S},3~{R},5~{S},6~{S})-4-phenylmethoxy-2,3,5,6-tetraphosphonooxy-cyclohexyl]oxy-phosphoryl]methylphosphonic acid"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     UJN
_pdbx_chem_comp_synonyms.name        "[oxidanyl-[(2~{S},3~{R},5~{S},6~{S})-4-phenylmethoxy-2,3,5,6-tetraphosphonooxy-cyclohexyl]oxy-phosphoryl]methylphosphonic acid"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UJN  "Create component"  2021-02-25  PDBE  
UJN  "Initial release"   2022-03-23  RCSB  
##
