data_1BY
# 
_chem_comp.id                                    1BY 
_chem_comp.name                                  "[2-(PYRIDIN-2-YLAMINO)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H12 N2 O6 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-14 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        282.128 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1BY 
_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        2I19 
_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 
1BY C5  C5  C 0 1 Y N N 16.928 19.319 41.922 2.609  3.117  0.574  C5  1BY 1  
1BY C4  C4  C 0 1 Y N N 17.879 18.284 41.500 1.499  2.280  0.558  C4  1BY 2  
1BY C6  C6  C 0 1 Y N N 15.626 19.029 41.992 3.088  3.604  1.784  C6  1BY 3  
1BY C7  C7  C 0 1 Y N N 15.190 17.685 41.606 2.428  3.227  2.943  C7  1BY 4  
1BY N2  N2  N 0 1 Y N N 16.032 16.814 41.218 1.347  2.416  2.967  N2  1BY 5  
1BY C3  C3  C 0 1 Y N N 17.456 17.060 41.144 0.885  1.944  1.771  C3  1BY 6  
1BY N1  N1  N 0 1 N N N 18.362 16.198 40.724 -0.221 1.108  1.739  N1  1BY 7  
1BY C2  C2  C 0 1 N N N 19.768 16.610 40.686 -0.778 0.562  0.526  C2  1BY 8  
1BY C1  C1  C 0 1 N N N 20.683 15.433 41.073 -1.978 -0.349 0.835  C1  1BY 9  
1BY P1  P1  P 0 1 N N N 22.295 15.542 40.224 -3.402 0.639  1.440  P1  1BY 10 
1BY O1  O1  O 0 1 N N N 22.007 15.603 38.754 -3.134 1.416  2.695  O1  1BY 11 
1BY O2  O2  O 0 1 N N N 23.031 16.758 40.651 -4.604 -0.437 1.537  O2  1BY 12 
1BY O3  O3  O 0 1 N N N 23.134 14.331 40.440 -3.804 1.532  0.155  O3  1BY 13 
1BY P2  P2  P 0 1 N N N 20.760 15.186 42.875 -1.429 -1.890 1.667  P2  1BY 14 
1BY O4  O4  O 0 1 N N N 21.061 16.460 43.594 -2.772 -2.784 1.747  O4  1BY 15 
1BY O5  O5  O 0 1 N N N 19.447 14.646 43.357 -0.554 -2.631 0.529  O5  1BY 16 
1BY O6  O6  O 0 1 N N N 21.843 14.208 43.214 -0.721 -1.675 2.972  O6  1BY 17 
1BY H5  H5  H 0 1 N N N 17.279 20.309 42.174 3.099  3.389  -0.356 H5  1BY 18 
1BY H4  H4  H 0 1 N N N 18.935 18.510 41.475 1.118  1.895  -0.382 H4  1BY 19 
1BY H6  H6  H 0 1 N N N 14.912 19.768 42.325 3.952  4.258  1.820  H6  1BY 20 
1BY H7  H7  H 0 1 N N N 14.141 17.431 41.651 2.762  3.579  3.913  H7  1BY 21 
1BY HN1 HN1 H 0 1 N N N 18.112 15.959 39.786 -0.663 0.868  2.620  HN1 1BY 22 
1BY H21 1H2 H 0 1 N N N 20.019 16.943 39.668 -1.090 1.386  -0.123 H21 1BY 23 
1BY H22 2H2 H 0 1 N N N 19.919 17.431 41.403 0.000  0.000  -0.000 H22 1BY 24 
1BY H1  H1  H 0 1 N N N 20.234 14.500 40.702 -2.332 -0.714 -0.139 H1  1BY 25 
1BY HO2 HO2 H 0 1 N N N 23.188 16.721 41.587 -5.477 -0.145 1.874  HO2 1BY 26 
1BY HO3 HO3 H 0 1 N N N 23.313 13.916 39.604 -4.532 2.185  0.239  HO3 1BY 27 
1BY HO4 HO4 H 0 1 N N N 21.125 16.290 44.527 -2.734 -3.659 2.189  HO4 1BY 28 
1BY HO5 HO5 H 0 1 N N N 19.478 14.532 44.300 -0.110 -3.478 0.747  HO5 1BY 29 
# 
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 
1BY C5 C4  DOUB Y N 1  
1BY C5 C6  SING Y N 2  
1BY C5 H5  SING N N 3  
1BY C4 C3  SING Y N 4  
1BY C4 H4  SING N N 5  
1BY C6 C7  DOUB Y N 6  
1BY C6 H6  SING N N 7  
1BY C7 N2  SING Y N 8  
1BY C7 H7  SING N N 9  
1BY N2 C3  DOUB Y N 10 
1BY C3 N1  SING N N 11 
1BY N1 C2  SING N N 12 
1BY N1 HN1 SING N N 13 
1BY C2 C1  SING N N 14 
1BY C2 H21 SING N N 15 
1BY C2 H22 SING N N 16 
1BY C1 P1  SING N N 17 
1BY C1 P2  SING N N 18 
1BY C1 H1  SING N N 19 
1BY P1 O1  DOUB N N 20 
1BY P1 O3  SING N N 21 
1BY P1 O2  SING N N 22 
1BY O2 HO2 SING N N 23 
1BY O3 HO3 SING N N 24 
1BY P2 O6  DOUB N N 25 
1BY P2 O5  SING N N 26 
1BY P2 O4  SING N N 27 
1BY O4 HO4 SING N N 28 
1BY O5 HO5 SING N N 29 
# 
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 
1BY SMILES           ACDLabs              10.04 "O=P(O)(O)C(CNc1ncccc1)P(=O)(O)O"                                                                                 
1BY SMILES_CANONICAL CACTVS               3.341 "O[P](O)(=O)C(CNc1ccccn1)[P](O)(O)=O"                                                                             
1BY SMILES           CACTVS               3.341 "O[P](O)(=O)C(CNc1ccccn1)[P](O)(O)=O"                                                                             
1BY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccnc(c1)NCC(P(=O)(O)O)P(=O)(O)O"                                                                               
1BY SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccnc(c1)NCC(P(=O)(O)O)P(=O)(O)O"                                                                               
1BY InChI            InChI                1.03  "InChI=1S/C7H12N2O6P2/c10-16(11,12)7(17(13,14)15)5-9-6-3-1-2-4-8-6/h1-4,7H,5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)" 
1BY InChIKey         InChI                1.03  BHVCADPDEFLLGM-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 
1BY "SYSTEMATIC NAME" ACDLabs              10.04 "[2-(pyridin-2-ylamino)ethane-1,1-diyl]bis(phosphonic acid)" 
1BY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[1-phosphono-2-(pyridin-2-ylamino)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 
1BY "Create component"  2006-08-14 RCSB 
1BY "Modify descriptor" 2011-06-04 RCSB 
# 
