data_EOZ
# 
_chem_comp.id                                    EOZ 
_chem_comp.name                                  "3,5-BIS[(PHOSPHONOACETYL)AMINO]BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 N2 O10 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-17 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        396.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EOZ 
_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        2FZK 
_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 
EOZ OAD  OAD  O 0 1 N N N 72.965 53.974 54.604 -4.062 -2.802 -0.718 OAD  EOZ 1  
EOZ PAX  PAX  P 0 1 N N N 71.989 54.031 55.870 -4.678 -1.735 0.319  PAX  EOZ 2  
EOZ OAH  OAH  O 0 1 N N N 72.560 55.132 56.885 -6.180 -2.168 0.705  OAH  EOZ 3  
EOZ OAG  OAG  O 0 1 N N N 71.866 52.683 56.455 -3.846 -1.699 1.542  OAG  EOZ 4  
EOZ CAN  CAN  C 0 1 N N N 70.424 54.639 55.224 -4.700 -0.083 -0.450 CAN  EOZ 5  
EOZ CAS  CAS  C 0 1 N N N 70.608 55.779 54.229 -3.286 0.374  -0.699 CAS  EOZ 6  
EOZ OAB  OAB  O 0 1 N N N 71.143 56.832 54.601 -2.678 -0.035 -1.666 OAB  EOZ 7  
EOZ NAP  NAP  N 0 1 N N N 70.221 55.574 52.975 -2.697 1.237  0.152  NAP  EOZ 8  
EOZ CAU  CAU  C 0 1 Y N N 69.766 54.451 52.419 -1.347 1.570  -0.012 CAU  EOZ 9  
EOZ CAK  CAK  C 0 1 Y N N 69.908 53.191 53.005 -0.437 0.600  -0.410 CAK  EOZ 10 
EOZ CAL  CAL  C 0 1 Y N N 69.311 54.533 51.107 -0.921 2.868  0.224  CAL  EOZ 11 
EOZ CAW  CAW  C 0 1 Y N N 68.967 53.390 50.396 0.425  3.199  0.060  CAW  EOZ 12 
EOZ CAR  CAR  C 0 1 N N N 68.373 53.509 48.989 0.883  4.582  0.310  CAR  EOZ 13 
EOZ OAA  OAA  O 0 1 N N N 67.801 52.508 48.511 2.182  4.900  0.152  OAA  EOZ 14 
EOZ OAF  OAF  O 0 1 N N N 68.463 54.609 48.402 0.088  5.432  0.658  OAF  EOZ 15 
EOZ CAM  CAM  C 0 1 Y N N 69.115 52.147 50.990 1.336  2.223  -0.345 CAM  EOZ 16 
EOZ CAV  CAV  C 0 1 Y N N 69.604 52.037 52.294 0.903  0.926  -0.574 CAV  EOZ 17 
EOZ NAQ  NAQ  N 0 1 N N N 69.972 50.810 52.662 1.816  -0.055 -0.976 NAQ  EOZ 18 
EOZ CAT  CAT  C 0 1 N N N 70.695 50.462 53.726 3.063  -0.066 -0.462 CAT  EOZ 19 
EOZ OAC  OAC  O 0 1 N N N 71.213 51.246 54.522 3.362  0.710  0.420  OAC  EOZ 20 
EOZ CAO  CAO  C 0 1 N N N 70.935 48.955 53.857 4.084  -1.044 -0.984 CAO  EOZ 21 
EOZ PAY  PAY  P 0 1 N N N 69.762 48.005 52.845 4.209  -2.460 0.158  PAY  EOZ 22 
EOZ OAI  OAI  O 0 1 N N N 70.507 47.702 51.442 5.201  -3.564 -0.464 OAI  EOZ 23 
EOZ OAE  OAE  O 0 1 N N N 68.536 48.997 52.497 4.785  -1.957 1.575  OAE  EOZ 24 
EOZ OAJ  OAJ  O 0 1 N N N 69.285 46.768 53.514 2.868  -3.055 0.354  OAJ  EOZ 25 
EOZ HAD  HAD  H 0 1 N N N 72.449 53.963 53.806 -4.633 -2.795 -1.498 HAD  EOZ 26 
EOZ HAH  HAH  H 0 1 N N N 72.673 54.743 57.744 -6.124 -3.045 1.108  HAH  EOZ 27 
EOZ HAN1 1HAN H 0 0 N N N 69.837 55.023 56.071 -5.198 0.622  0.216  HAN1 EOZ 28 
EOZ HAN2 2HAN H 0 0 N N N 69.912 53.810 54.714 -5.239 -0.130 -1.397 HAN2 EOZ 29 
EOZ HAP  HAP  H 0 1 N N N 70.279 56.367 52.368 -3.208 1.627  0.878  HAP  EOZ 30 
EOZ HAK  HAK  H 0 1 N N N 70.259 53.113 54.024 -0.772 -0.410 -0.593 HAK  EOZ 31 
EOZ HAL  HAL  H 0 1 N N N 69.224 55.500 50.634 -1.630 3.622  0.534  HAL  EOZ 32 
EOZ HAA  HAA  H 0 1 N N N 67.457 52.720 47.651 2.482  5.804  0.315  HAA  EOZ 33 
EOZ HAM  HAM  H 0 1 N N N 68.850 51.256 50.440 2.378  2.476  -0.473 HAM  EOZ 34 
EOZ HAQ  HAQ  H 0 1 N N N 69.670 50.063 52.070 1.553  -0.727 -1.624 HAQ  EOZ 35 
EOZ HAO1 1HAO H 0 0 N N N 70.793 48.672 54.910 3.778  -1.397 -1.969 HAO1 EOZ 36 
EOZ HAO2 2HAO H 0 0 N N N 71.958 48.728 53.522 5.053  -0.551 -1.059 HAO2 EOZ 37 
EOZ HAI  HAI  H 0 1 N N N 69.862 47.643 50.747 5.239  -4.294 0.170  HAI  EOZ 38 
EOZ HAE  HAE  H 0 1 N N N 68.051 49.192 53.290 5.657  -1.577 1.403  HAE  EOZ 39 
# 
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 
EOZ OAD PAX  SING N N 1  
EOZ OAD HAD  SING N N 2  
EOZ PAX OAH  SING N N 3  
EOZ PAX OAG  DOUB N N 4  
EOZ PAX CAN  SING N N 5  
EOZ OAH HAH  SING N N 6  
EOZ CAN CAS  SING N N 7  
EOZ CAN HAN1 SING N N 8  
EOZ CAN HAN2 SING N N 9  
EOZ CAS OAB  DOUB N N 10 
EOZ CAS NAP  SING N N 11 
EOZ NAP CAU  SING N N 12 
EOZ NAP HAP  SING N N 13 
EOZ CAU CAK  DOUB Y N 14 
EOZ CAU CAL  SING Y N 15 
EOZ CAK CAV  SING Y N 16 
EOZ CAK HAK  SING N N 17 
EOZ CAL CAW  DOUB Y N 18 
EOZ CAL HAL  SING N N 19 
EOZ CAW CAR  SING N N 20 
EOZ CAW CAM  SING Y N 21 
EOZ CAR OAA  SING N N 22 
EOZ CAR OAF  DOUB N N 23 
EOZ OAA HAA  SING N N 24 
EOZ CAM CAV  DOUB Y N 25 
EOZ CAM HAM  SING N N 26 
EOZ CAV NAQ  SING N N 27 
EOZ NAQ CAT  SING N N 28 
EOZ NAQ HAQ  SING N N 29 
EOZ CAT OAC  DOUB N N 30 
EOZ CAT CAO  SING N N 31 
EOZ CAO PAY  SING N N 32 
EOZ CAO HAO1 SING N N 33 
EOZ CAO HAO2 SING N N 34 
EOZ PAY OAI  SING N N 35 
EOZ PAY OAE  SING N N 36 
EOZ PAY OAJ  DOUB N N 37 
EOZ OAI HAI  SING N N 38 
EOZ OAE HAE  SING N N 39 
# 
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 
EOZ SMILES           ACDLabs              10.04 O=C(Nc1cc(cc(c1)NC(=O)CP(=O)(O)O)C(=O)O)CP(=O)(O)O                                                                                                                                    
EOZ InChI            InChI                1.02b InChI=1/C11H14N2O10P2/c14-9(4-24(18,19)20)12-7-1-6(11(16)17)2-8(3-7)13-10(15)5-25(21,22)23/h1-3H,4-5H2,(H,12,14)(H,13,15)(H,16,17)(H2,18,19,20)(H2,21,22,23)/f/h12-13,16,18-19,21-22H 
EOZ InChIKey         InChI                1.02b LGLZCZRWQTWLGU-NHTCXRNXCP                                                                                                                                                             
EOZ SMILES_CANONICAL CACTVS               3.341 OC(=O)c1cc(NC(=O)C[P](O)(O)=O)cc(NC(=O)C[P](O)(O)=O)c1                                                                                                                                
EOZ SMILES           CACTVS               3.341 OC(=O)c1cc(NC(=O)C[P](O)(O)=O)cc(NC(=O)C[P](O)(O)=O)c1                                                                                                                                
EOZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(cc(cc1NC(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O)C(=O)O                                                                                                                                    
EOZ SMILES           "OpenEye OEToolkits" 1.5.0 c1c(cc(cc1NC(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O)C(=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 
EOZ "SYSTEMATIC NAME" ACDLabs              10.04 "3,5-bis[(phosphonoacetyl)amino]benzoic acid"   
EOZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3,5-bis(2-phosphonoethanoylamino)benzoic acid" 
# 
