data_KDJ
#

_chem_comp.id                                   KDJ
_chem_comp.name                                 "(1,1-difluoro-2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]amino}ethyl)phosphonic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H19 F2 N O24 P6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-11-26
_chem_comp.pdbx_modified_date                   2019-08-16
_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                       737.068
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KDJ
_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       6N5C
_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
KDJ  N15  N1   N  0  1  N  N  N   1.260  22.316  13.186  -1.663   0.973   0.279  N15  KDJ   1  
KDJ  C3   C1   C  0  1  N  N  R  -1.098  20.180  11.155   1.996   0.799  -0.694  C3   KDJ   2  
KDJ  C4   C2   C  0  1  N  N  S  -0.684  21.340  12.053   0.740   1.330   0.001  C4   KDJ   3  
KDJ  C5   C3   C  0  1  N  N  N   0.825  21.189  12.374  -0.461   0.465  -0.386  C5   KDJ   4  
KDJ  C6   C4   C  0  1  N  N  R   1.671  21.113  11.080  -0.209  -0.980   0.050  C6   KDJ   5  
KDJ  C1   C5   C  0  1  N  N  S   1.132  19.998  10.173   1.046  -1.511  -0.645  C1   KDJ   6  
KDJ  C2   C6   C  0  1  N  N  N  -0.311  20.229   9.842   2.247  -0.646  -0.258  C2   KDJ   7  
KDJ  O75  O1   O  0  1  N  N  N   4.458  22.454  16.007  -5.495   1.405  -2.005  O75  KDJ   8  
KDJ  PB5  P1   P  0  1  N  N  N   4.048  23.622  15.197  -5.590   0.776  -0.526  PB5  KDJ   9  
KDJ  O85  O2   O  0  1  N  N  N   4.304  23.584  13.728  -6.805   1.285   0.149  O85  KDJ  10  
KDJ  O95  O3   O  0  1  N  N  N   3.938  24.942  15.883  -5.665  -0.829  -0.629  O95  KDJ  11  
KDJ  C45  C7   C  0  1  N  N  N   2.142  23.323  15.166  -4.116   1.255   0.434  C45  KDJ  12  
KDJ  F55  F1   F  0  1  N  N  N   1.555  24.384  14.622  -4.050   2.650   0.523  F55  KDJ  13  
KDJ  F65  F2   F  0  1  N  N  N   1.643  23.173  16.428  -4.198   0.709   1.719  F65  KDJ  14  
KDJ  C25  C8   C  0  1  N  N  N   1.833  22.030  14.353  -2.878   0.738  -0.254  C25  KDJ  15  
KDJ  O35  O4   O  0  1  N  N  N   1.949  20.894  14.879  -2.977   0.109  -1.286  O35  KDJ  16  
KDJ  O14  O5   O  0  1  N  N  N  -1.500  21.335  13.251   0.506   2.680  -0.406  O14  KDJ  17  
KDJ  PA4  P2   P  0  1  N  N  N  -2.679  22.538  13.463   0.467   3.913   0.628  PA4  KDJ  18  
KDJ  O34  O6   O  0  1  N  N  N  -1.915  23.584  14.152   1.923   4.105   1.288  O34  KDJ  19  
KDJ  O44  O7   O  0  1  N  N  N  -3.668  21.774  14.202   0.052   5.257  -0.155  O44  KDJ  20  
KDJ  O24  O8   O  0  1  N  N  N  -3.214  23.005  12.137  -0.524   3.635   1.691  O24  KDJ  21  
KDJ  O13  O9   O  0  1  N  N  N  -2.491  20.210  10.831   3.118   1.608  -0.333  O13  KDJ  22  
KDJ  PA3  P3   P  0  1  N  N  N  -3.481  18.955  11.145   3.997   2.419  -1.410  PA3  KDJ  23  
KDJ  O33  O10  O  0  1  N  N  N  -2.898  17.855  10.406   4.490   1.486  -2.448  O33  KDJ  24  
KDJ  O43  O11  O  0  1  N  N  N  -4.815  19.480  10.684   3.087   3.555  -2.099  O43  KDJ  25  
KDJ  O23  O12  O  0  1  N  N  N  -3.390  18.833  12.637   5.249   3.110  -0.670  O23  KDJ  26  
KDJ  O12  O13  O  0  1  N  N  N  -0.457  21.489   9.200   2.431  -0.691   1.158  O12  KDJ  27  
KDJ  PA2  P4   P  0  1  N  N  N  -1.037  21.520   7.651   3.781  -1.231   1.850  PA2  KDJ  28  
KDJ  O32  O14  O  0  1  N  N  N  -0.720  20.232   7.042   4.942  -0.484   1.318  O32  KDJ  29  
KDJ  O42  O15  O  0  1  N  N  N  -0.377  22.657   7.082   3.690  -1.017   3.443  O42  KDJ  30  
KDJ  O22  O16  O  0  1  N  N  N  -2.504  21.648   7.835   3.958  -2.799   1.529  O22  KDJ  31  
KDJ  O11  O17  O  0  1  N  N  N   1.895  19.819   8.944   1.281  -2.861  -0.238  O11  KDJ  32  
KDJ  PA1  P5   P  0  1  N  N  N   1.931  18.311   8.216   1.319  -4.094  -1.272  PA1  KDJ  33  
KDJ  O31  O18  O  0  1  N  N  N   0.654  18.101   7.458   1.475  -5.473  -0.456  O31  KDJ  34  
KDJ  O41  O19  O  0  1  N  N  N   3.137  18.542   7.406   0.063  -4.122  -2.053  O41  KDJ  35  
KDJ  O21  O20  O  0  1  N  N  N   2.115  17.305   9.325   2.569  -3.918  -2.272  O21  KDJ  36  
KDJ  O16  O21  O  0  1  N  N  N   2.991  20.717  11.413  -1.331  -1.788  -0.311  O16  KDJ  37  
KDJ  PA6  P6   P  0  1  N  N  N   4.304  21.650  11.115  -2.210  -2.600   0.766  PA6  KDJ  38  
KDJ  O36  O22  O  0  1  N  N  N   3.905  23.083  11.271  -3.303  -3.500  -0.001  O36  KDJ  39  
KDJ  O46  O23  O  0  1  N  N  N   4.656  21.123   9.777  -1.325  -3.475   1.567  O46  KDJ  40  
KDJ  O26  O24  O  0  1  N  N  N   5.159  21.153  12.220  -2.960  -1.560   1.740  O26  KDJ  41  
KDJ  H1   H1   H  0  1  N  N  N   1.134  23.260  12.882  -1.585   1.476   1.105  H1   KDJ  42  
KDJ  H2   H2   H  0  1  N  N  N  -0.857  19.238  11.669   1.856   0.834  -1.774  H2   KDJ  43  
KDJ  H3   H3   H  0  1  N  N  N  -0.831  22.283  11.505   0.881   1.296   1.081  H3   KDJ  44  
KDJ  H4   H4   H  0  1  N  N  N   0.967  20.254  12.936  -0.601   0.500  -1.466  H4   KDJ  45  
KDJ  H5   H5   H  0  1  N  N  N   1.648  22.079  10.554  -0.069  -1.015   1.130  H5   KDJ  46  
KDJ  H6   H6   H  0  1  N  N  N   1.191  19.061  10.747   0.906  -1.476  -1.725  H6   KDJ  47  
KDJ  H7   H7   H  0  1  N  N  N  -0.666  19.422   9.185   3.142  -1.024  -0.753  H7   KDJ  48  
KDJ  H8   H8   H  0  1  N  N  N   4.853  21.800  15.443  -4.720   1.115  -2.507  H8   KDJ  49  
KDJ  H9   H9   H  0  1  N  N  N   4.054  25.640  15.249  -6.426  -1.156  -1.128  H9   KDJ  50  
KDJ  H10  H10  H  0  1  N  N  N  -1.904  24.371  13.620   2.624   4.291   0.649  H10  KDJ  51  
KDJ  H11  H11  H  0  1  N  N  N  -4.470  21.719  13.695   0.008   6.043   0.407  H11  KDJ  52  
KDJ  H12  H12  H  0  1  N  N  N  -5.106  18.986   9.926   2.729   4.203  -1.477  H12  KDJ  53  
KDJ  H13  H13  H  0  1  N  N  N  -2.948  18.023  12.863   5.823   3.617  -1.260  H13  KDJ  54  
KDJ  H14  H14  H  0  1  N  N  N   0.184  22.374   6.370   4.470  -1.320   3.926  H14  KDJ  55  
KDJ  H15  H15  H  0  1  N  N  N  -2.933  20.862   7.517   3.232  -3.351   1.850  H15  KDJ  56  
KDJ  H16  H16  H  0  1  N  N  N   0.827  18.152   6.525   1.505  -6.261  -1.017  H16  KDJ  57  
KDJ  H17  H17  H  0  1  N  N  N   3.007  16.980   9.313   3.427  -3.891  -1.827  H17  KDJ  58  
KDJ  H18  H18  H  0  1  N  N  N   4.027  23.350  12.175  -3.869  -4.017   0.587  H18  KDJ  59  
KDJ  H19  H19  H  0  1  N  N  N   5.813  20.558  11.872  -3.558  -0.954   1.282  H19  KDJ  60  
#   #
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
KDJ  O32  PA2  DOUB  N  N   1  
KDJ  O42  PA2  SING  N  N   2  
KDJ  O41  PA1  DOUB  N  N   3  
KDJ  O31  PA1  SING  N  N   4  
KDJ  PA2  O22  SING  N  N   5  
KDJ  PA2  O12  SING  N  N   6  
KDJ  PA1  O11  SING  N  N   7  
KDJ  PA1  O21  SING  N  N   8  
KDJ  O11  C1   SING  N  N   9  
KDJ  O12  C2   SING  N  N  10  
KDJ  O46  PA6  DOUB  N  N  11  
KDJ  C2   C1   SING  N  N  12  
KDJ  C2   C3   SING  N  N  13  
KDJ  C1   C6   SING  N  N  14  
KDJ  O33  PA3  DOUB  N  N  15  
KDJ  O43  PA3  SING  N  N  16  
KDJ  O13  PA3  SING  N  N  17  
KDJ  O13  C3   SING  N  N  18  
KDJ  C6   O16  SING  N  N  19  
KDJ  C6   C5   SING  N  N  20  
KDJ  PA6  O36  SING  N  N  21  
KDJ  PA6  O16  SING  N  N  22  
KDJ  PA6  O26  SING  N  N  23  
KDJ  PA3  O23  SING  N  N  24  
KDJ  C3   C4   SING  N  N  25  
KDJ  C4   C5   SING  N  N  26  
KDJ  C4   O14  SING  N  N  27  
KDJ  O24  PA4  DOUB  N  N  28  
KDJ  C5   N15  SING  N  N  29  
KDJ  N15  C25  SING  N  N  30  
KDJ  O14  PA4  SING  N  N  31  
KDJ  PA4  O34  SING  N  N  32  
KDJ  PA4  O44  SING  N  N  33  
KDJ  O85  PB5  DOUB  N  N  34  
KDJ  C25  O35  DOUB  N  N  35  
KDJ  C25  C45  SING  N  N  36  
KDJ  F55  C45  SING  N  N  37  
KDJ  C45  PB5  SING  N  N  38  
KDJ  C45  F65  SING  N  N  39  
KDJ  PB5  O95  SING  N  N  40  
KDJ  PB5  O75  SING  N  N  41  
KDJ  N15  H1   SING  N  N  42  
KDJ  C3   H2   SING  N  N  43  
KDJ  C4   H3   SING  N  N  44  
KDJ  C5   H4   SING  N  N  45  
KDJ  C6   H5   SING  N  N  46  
KDJ  C1   H6   SING  N  N  47  
KDJ  C2   H7   SING  N  N  48  
KDJ  O75  H8   SING  N  N  49  
KDJ  O95  H9   SING  N  N  50  
KDJ  O34  H10  SING  N  N  51  
KDJ  O44  H11  SING  N  N  52  
KDJ  O43  H12  SING  N  N  53  
KDJ  O23  H13  SING  N  N  54  
KDJ  O42  H14  SING  N  N  55  
KDJ  O22  H15  SING  N  N  56  
KDJ  O31  H16  SING  N  N  57  
KDJ  O21  H17  SING  N  N  58  
KDJ  O36  H18  SING  N  N  59  
KDJ  O26  H19  SING  N  N  60  
#   #
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
KDJ  SMILES            ACDLabs               12.01  "N(C(C(P(O)(O)=O)(F)F)=O)C1C(C(C(C(C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(=O)O)OP(O)(=O)O)OP(O)(O)=O"  
KDJ  InChI             InChI                 1.03   "InChI=1S/C8H19F2NO24P6/c9-8(10,36(13,14)15)7(12)11-1-2(31-37(16,17)18)4(33-39(22,23)24)6(35-41(28,29)30)5(34-40(25,26)27)3(1)32-38(19,20)21/h1-6H,(H,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t1-,2-,3+,4+,5-,6+"  
KDJ  InChIKey          InChI                 1.03   XBHZOGSBYRIXJA-QWBQGLJISA-N  
KDJ  SMILES_CANONICAL  CACTVS                3.385  "O[P](O)(=O)O[C@H]1[C@H](NC(=O)C(F)(F)[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O"  
KDJ  SMILES            CACTVS                3.385  "O[P](O)(=O)O[CH]1[CH](NC(=O)C(F)(F)[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O"  
KDJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "[C@H]1([C@H](C([C@H]([C@@H](C1NC(=O)C(F)(F)P(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O"  
KDJ  SMILES            "OpenEye OEToolkits"  2.0.6  "C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)NC(=O)C(F)(F)P(=O)(O)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
KDJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1,1-difluoro-2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]amino}ethyl)phosphonic acid"  
KDJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "[1,1-bis(fluoranyl)-2-oxidanylidene-2-[[(2~{S},3~{R},5~{S},6~{R})-2,3,4,5,6-pentaphosphonooxycyclohexyl]amino]ethyl]phosphonic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KDJ  "Create component"  2018-11-26  RCSB  
KDJ  "Initial release"   2019-08-21  RCSB  
##
