data_EOB
# 
_chem_comp.id                                    EOB 
_chem_comp.name                                  "{1,3-PHENYLENEBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PHOSPHONIC ACID)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N2 O8 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;2,2'-(1,3-PHENYLENEBIS(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                    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                        352.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EOB 
_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        2FZG 
_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 
EOB OAF  OAF  O 0 1 N N N 69.454 55.253 47.980 6.828  -1.656 -0.437 OAF  EOB 1  
EOB PAU  PAU  P 0 1 N N N 70.496 54.174 48.572 5.452  -1.040 0.128  PAU  EOB 2  
EOB OAE  OAE  O 0 1 N N N 70.580 52.980 47.493 4.426  -2.235 0.463  OAE  EOB 3  
EOB OAC  OAC  O 0 1 N N N 71.818 54.763 48.889 5.727  -0.266 1.359  OAC  EOB 4  
EOB CAM  CAM  C 0 1 N N N 69.681 53.451 50.019 4.716  0.058  -1.129 CAM  EOB 5  
EOB CAQ  CAQ  C 0 1 N N N 69.962 54.241 51.299 3.495  0.730  -0.556 CAQ  EOB 6  
EOB OAA  OAA  O 0 1 N N N 70.208 55.442 51.231 3.618  1.693  0.170  OAA  EOB 7  
EOB NAO  NAO  N 0 1 N N N 69.938 53.572 52.458 2.267  0.260  -0.851 NAO  EOB 8  
EOB CAS  CAS  C 0 1 Y N N 69.705 52.272 52.618 1.130  0.951  -0.416 CAS  EOB 9  
EOB CAL  CAL  C 0 1 Y N N 69.599 51.412 51.523 0.009  0.249  0.002  CAL  EOB 10 
EOB CAJ  CAJ  C 0 1 Y N N 69.698 51.732 53.899 1.122  2.340  -0.408 CAJ  EOB 11 
EOB CAI  CAI  C 0 1 Y N N 69.595 50.358 54.082 0.000  3.023  0.022  CAI  EOB 12 
EOB CAK  CAK  C 0 1 Y N N 69.502 49.511 52.977 -1.116 2.327  0.444  CAK  EOB 13 
EOB CAT  CAT  C 0 1 Y N N 69.505 50.033 51.688 -1.114 0.938  0.438  CAT  EOB 14 
EOB NAP  NAP  N 0 1 N N N 69.502 49.296 50.576 -2.245 0.234  0.866  NAP  EOB 15 
EOB CAR  CAR  C 0 1 N N N 69.413 47.974 50.462 -3.477 0.697  0.577  CAR  EOB 16 
EOB OAB  OAB  O 0 1 N N N 69.422 47.390 49.372 -3.607 1.668  -0.139 OAB  EOB 17 
EOB CAN  CAN  C 0 1 N N N 69.274 47.162 51.750 -4.693 0.010  1.143  CAN  EOB 18 
EOB PAV  PAV  P 0 1 N N N 67.535 47.199 52.237 -5.420 -1.079 -0.124 PAV  EOB 19 
EOB OAH  OAH  O 0 1 N N N 67.255 48.630 52.917 -6.639 -1.912 0.519  OAH  EOB 20 
EOB OAG  OAG  O 0 1 N N N 67.378 46.098 53.401 -5.966 -0.188 -1.349 OAG  EOB 21 
EOB OAD  OAD  O 0 1 N N N 66.644 46.964 51.071 -4.389 -2.018 -0.619 OAD  EOB 22 
EOB HAF  HAF  H 0 1 N N N 69.249 55.896 48.649 7.183  -2.229 0.256  HAF  EOB 23 
EOB HAE  HAE  H 0 1 N N N 70.597 53.345 46.616 4.274  -2.713 -0.364 HAE  EOB 24 
EOB HAM1 1HAM H 0 0 N N N 70.076 52.434 50.156 5.444  0.815  -1.421 HAM1 EOB 25 
EOB HAM2 2HAM H 0 0 N N N 68.595 53.446 49.843 4.432  -0.529 -2.002 HAM2 EOB 26 
EOB HAO  HAO  H 0 1 N N N 70.113 54.103 53.287 2.171  -0.557 -1.365 HAO  EOB 27 
EOB HAL  HAL  H 0 1 N N N 69.590 51.826 50.526 0.013  -0.831 -0.003 HAL  EOB 28 
EOB HAJ  HAJ  H 0 1 N N N 69.773 52.384 54.757 1.993  2.887  -0.737 HAJ  EOB 29 
EOB HAI  HAI  H 0 1 N N N 69.587 49.946 55.080 -0.004 4.103  0.027  HAI  EOB 30 
EOB HAK  HAK  H 0 1 N N N 69.427 48.444 53.124 -1.991 2.864  0.779  HAK  EOB 31 
EOB HAP  HAP  H 0 1 N N N 69.576 49.803 49.717 -2.142 -0.588 1.371  HAP  EOB 32 
EOB HAN1 1HAN H 0 0 N N N 69.905 47.589 52.544 -4.404 -0.584 2.010  HAN1 EOB 33 
EOB HAN2 2HAN H 0 0 N N N 69.596 46.124 51.579 -5.426 0.759  1.443  HAN2 EOB 34 
EOB HAH  HAH  H 0 1 N N N 67.200 48.528 53.860 -6.995 -2.474 -0.183 HAH  EOB 35 
EOB HAG  HAG  H 0 1 N N N 67.347 45.231 53.015 -6.635 0.408  -0.985 HAG  EOB 36 
# 
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 
EOB OAF PAU  SING N N 1  
EOB OAF HAF  SING N N 2  
EOB PAU OAE  SING N N 3  
EOB PAU OAC  DOUB N N 4  
EOB PAU CAM  SING N N 5  
EOB OAE HAE  SING N N 6  
EOB CAM CAQ  SING N N 7  
EOB CAM HAM1 SING N N 8  
EOB CAM HAM2 SING N N 9  
EOB CAQ OAA  DOUB N N 10 
EOB CAQ NAO  SING N N 11 
EOB NAO CAS  SING N N 12 
EOB NAO HAO  SING N N 13 
EOB CAS CAL  SING Y N 14 
EOB CAS CAJ  DOUB Y N 15 
EOB CAL CAT  DOUB Y N 16 
EOB CAL HAL  SING N N 17 
EOB CAJ CAI  SING Y N 18 
EOB CAJ HAJ  SING N N 19 
EOB CAI CAK  DOUB Y N 20 
EOB CAI HAI  SING N N 21 
EOB CAK CAT  SING Y N 22 
EOB CAK HAK  SING N N 23 
EOB CAT NAP  SING N N 24 
EOB NAP CAR  SING N N 25 
EOB NAP HAP  SING N N 26 
EOB CAR OAB  DOUB N N 27 
EOB CAR CAN  SING N N 28 
EOB CAN PAV  SING N N 29 
EOB CAN HAN1 SING N N 30 
EOB CAN HAN2 SING N N 31 
EOB PAV OAH  SING N N 32 
EOB PAV OAG  SING N N 33 
EOB PAV OAD  DOUB N N 34 
EOB OAH HAH  SING N N 35 
EOB OAG HAG  SING N N 36 
# 
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 
EOB SMILES           ACDLabs              10.04 O=C(Nc1cccc(c1)NC(=O)CP(=O)(O)O)CP(=O)(O)O                                                                                                                      
EOB InChI            InChI                1.02b InChI=1/C10H14N2O8P2/c13-9(5-21(15,16)17)11-7-2-1-3-8(4-7)12-10(14)6-22(18,19)20/h1-4H,5-6H2,(H,11,13)(H,12,14)(H2,15,16,17)(H2,18,19,20)/f/h11-12,15-16,18-19H 
EOB InChIKey         InChI                1.02b BHGKTXYPXMTFLT-HGDRMXBECU                                                                                                                                       
EOB SMILES_CANONICAL CACTVS               3.341 O[P](O)(=O)CC(=O)Nc1cccc(NC(=O)C[P](O)(O)=O)c1                                                                                                                  
EOB SMILES           CACTVS               3.341 O[P](O)(=O)CC(=O)Nc1cccc(NC(=O)C[P](O)(O)=O)c1                                                                                                                  
EOB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)NC(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O                                                                                                                    
EOB SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)NC(=O)CP(=O)(O)O)NC(=O)CP(=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 
EOB "SYSTEMATIC NAME" ACDLabs              10.04 "{benzene-1,3-diylbis[imino(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)"    
EOB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-oxo-2-[[3-(2-phosphonoethanoylamino)phenyl]amino]ethyl]phosphonic acid" 
# 
