data_EOP
#

_chem_comp.id                                   EOP
_chem_comp.name                                 "{ETHANE-1,2-DIYLBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PHOSPHONIC ACID)"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H14 N2 O8 P2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2,2'-(ETHANE-1,2-DIYLBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1DIYL)DIPHOSPHONIC ACID"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-02-17
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       304.131
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EOP
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       2FZC
_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
EOP  OAD   OAD   O  0  1  N  N  N  43.900  28.845  19.886   6.496   0.692   0.749  OAD   EOP   1  
EOP  PAR   PAR   P  0  1  N  N  N  45.064  29.736  19.219   5.018   0.652   0.110  PAR   EOP   2  
EOP  OAH   OAH   O  0  1  N  N  N  44.999  31.181  19.928   4.064   1.680   0.901  OAH   EOP   3  
EOP  OAG   OAG   O  0  1  N  N  N  46.399  29.113  19.364   5.087   1.041  -1.316  OAG   EOP   4  
EOP  CAL   CAL   C  0  1  N  N  N  44.613  29.973  17.483   4.341  -1.035   0.248  CAL   EOP   5  
EOP  CAP   CAP   C  0  1  N  N  N  43.110  29.949  17.157   3.012  -1.102  -0.458  CAP   EOP   6  
EOP  OAB   OAB   O  0  1  N  N  N  42.507  30.991  16.930   2.971  -1.216  -1.665  OAB   EOP   7  
EOP  NAN   NAN   N  0  1  N  N  N  42.566  28.738  17.104   1.868  -1.034   0.251  NAN   EOP   8  
EOP  CAJ   CAJ   C  0  1  N  N  N  41.156  28.478  16.757   0.575  -1.099  -0.435  CAJ   EOP   9  
EOP  CAI   CAI   C  0  1  N  N  N  40.237  28.438  17.979  -0.554  -1.001   0.593  CAI   EOP  10  
EOP  NAM   NAM   N  0  1  N  N  N  39.555  29.736  18.074  -1.846  -1.066  -0.093  NAM   EOP  11  
EOP  CAO   CAO   C  0  1  N  N  N  39.329  30.401  19.206  -2.990  -0.998   0.617  CAO   EOP  12  
EOP  OAA   OAA   O  0  1  N  N  N  38.859  31.539  19.229  -2.949  -0.884   1.823  OAA   EOP  13  
EOP  CAK   CAK   C  0  1  N  N  N  39.808  29.737  20.498  -4.320  -1.065  -0.089  CAK   EOP  14  
EOP  PAQ   PAQ   P  0  1  N  N  N  41.448  30.372  20.916  -4.996   0.618  -0.272  PAQ   EOP  15  
EOP  OAF   OAF   O  0  1  N  N  N  41.192  31.560  21.973  -6.351   0.560  -1.140  OAF   EOP  16  
EOP  OAE   OAE   O  0  1  N  N  N  42.012  31.059  19.572  -5.317   1.228   1.183  OAE   EOP  17  
EOP  OAC   OAC   O  0  1  N  N  N  42.353  29.325  21.440  -4.005   1.476  -0.960  OAC   EOP  18  
EOP  HAD   HAD   H  0  1  N  N  N  44.116  28.670  20.794   6.816   1.599   0.656  HAD   EOP  19  
EOP  HAH   HAH   H  0  1  N  N  N  44.986  31.071  20.872   4.047   1.391   1.824  HAH   EOP  20  
EOP  HAL1  1HAL  H  0  0  N  N  N  45.046  29.117  16.945   5.032  -1.742  -0.211  HAL1  EOP  21  
EOP  HAL2  2HAL  H  0  0  N  N  N  44.997  30.958  17.178   4.208  -1.288   1.300  HAL2  EOP  22  
EOP  HAN   HAN   H  0  1  N  N  N  43.149  27.953  17.313   1.900  -0.942   1.217  HAN   EOP  23  
EOP  HAJ1  1HAJ  H  0  0  N  N  N  41.110  27.490  16.276   0.496  -0.272  -1.141  HAJ1  EOP  24  
EOP  HAJ2  2HAJ  H  0  0  N  N  N  40.810  29.282  16.091   0.496  -2.044  -0.972  HAJ2  EOP  25  
EOP  HAI1  1HAI  H  0  0  N  N  N  40.821  28.245  18.891  -0.475  -1.828   1.299  HAI1  EOP  26  
EOP  HAI2  2HAI  H  0  0  N  N  N  39.497  27.632  17.867  -0.475  -0.056   1.131  HAI2  EOP  27  
EOP  HAM   HAM   H  0  1  N  N  N  39.236  30.153  17.223  -1.879  -1.158  -1.058  HAM   EOP  28  
EOP  HAK1  1HAK  H  0  0  N  N  N  39.857  28.647  20.358  -4.186  -1.512  -1.074  HAK1  EOP  29  
EOP  HAK2  2HAK  H  0  0  N  N  N  39.105  29.965  21.313  -5.011  -1.673   0.495  HAK2  EOP  30  
EOP  HAF   HAF   H  0  1  N  N  N  41.142  31.199  22.850  -6.675   1.469  -1.213  HAF   EOP  31  
EOP  HAE   HAE   H  0  1  N  N  N  42.123  31.992  19.715  -5.964   0.641   1.596  HAE   EOP  32  
#   #
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
EOP  OAD  PAR   SING  N  N   1  
EOP  OAD  HAD   SING  N  N   2  
EOP  PAR  OAH   SING  N  N   3  
EOP  PAR  OAG   DOUB  N  N   4  
EOP  PAR  CAL   SING  N  N   5  
EOP  OAH  HAH   SING  N  N   6  
EOP  CAL  CAP   SING  N  N   7  
EOP  CAL  HAL1  SING  N  N   8  
EOP  CAL  HAL2  SING  N  N   9  
EOP  CAP  OAB   DOUB  N  N  10  
EOP  CAP  NAN   SING  N  N  11  
EOP  NAN  CAJ   SING  N  N  12  
EOP  NAN  HAN   SING  N  N  13  
EOP  CAJ  CAI   SING  N  N  14  
EOP  CAJ  HAJ1  SING  N  N  15  
EOP  CAJ  HAJ2  SING  N  N  16  
EOP  CAI  NAM   SING  N  N  17  
EOP  CAI  HAI1  SING  N  N  18  
EOP  CAI  HAI2  SING  N  N  19  
EOP  NAM  CAO   SING  N  N  20  
EOP  NAM  HAM   SING  N  N  21  
EOP  CAO  OAA   DOUB  N  N  22  
EOP  CAO  CAK   SING  N  N  23  
EOP  CAK  PAQ   SING  N  N  24  
EOP  CAK  HAK1  SING  N  N  25  
EOP  CAK  HAK2  SING  N  N  26  
EOP  PAQ  OAF   SING  N  N  27  
EOP  PAQ  OAE   SING  N  N  28  
EOP  PAQ  OAC   DOUB  N  N  29  
EOP  OAF  HAF   SING  N  N  30  
EOP  OAE  HAE   SING  N  N  31  
#   #
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
EOP  SMILES            ACDLabs               10.04  "O=C(NCCNC(=O)CP(=O)(O)O)CP(=O)(O)O"  
EOP  SMILES_CANONICAL  CACTVS                3.341  "O[P](O)(=O)CC(=O)NCCNC(=O)C[P](O)(O)=O"  
EOP  SMILES            CACTVS                3.341  "O[P](O)(=O)CC(=O)NCCNC(=O)C[P](O)(O)=O"  
EOP  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C(CNC(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O"  
EOP  SMILES            "OpenEye OEToolkits"  1.5.0  "C(CNC(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O"  
EOP  InChI             InChI                 1.03   "InChI=1S/C6H14N2O8P2/c9-5(3-17(11,12)13)7-1-2-8-6(10)4-18(14,15)16/h1-4H2,(H,7,9)(H,8,10)(H2,11,12,13)(H2,14,15,16)"  
EOP  InChIKey          InChI                 1.03   RPUNQQORCLHWTD-UHFFFAOYSA-N  
#   #
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
EOP  "SYSTEMATIC NAME"  ACDLabs               10.04  "{ethane-1,2-diylbis[imino(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)"  
EOP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "[2-oxo-2-[2-(2-phosphonoethanoylamino)ethylamino]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
EOP  "Create component"   2006-02-17  RCSB  
EOP  "Modify descriptor"  2011-06-04  RCSB  
EOP  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     EOP
_pdbx_chem_comp_synonyms.name        "2,2'-(ETHANE-1,2-DIYLBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1DIYL)DIPHOSPHONIC ACID"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
