data_7PA
# 
_chem_comp.id                                    7PA 
_chem_comp.name                                  "PROPANE-1,3-DIYLBIS(PHOSPHONIC ACID)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H10 O6 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        204.055 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7PA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
7PA O1  O1  O 0 1 N N N 52.722 -12.819 26.804 -0.845 1.835  2.158  O1  7PA 1  
7PA O2  O2  O 0 1 N N N 50.244 -13.353 26.937 -2.878 0.570  3.249  O2  7PA 2  
7PA C1  C1  C 0 1 N N N 53.769 -16.555 28.669 -0.561 -1.963 -0.665 C1  7PA 3  
7PA C2  C2  C 0 1 N N N 53.467 -16.063 27.249 -0.916 -0.594 -0.102 C2  7PA 4  
7PA P1  P1  P 0 1 N N N 54.560 -18.098 29.314 0.192  -1.904 -2.305 P1  7PA 5  
7PA C3  C3  C 0 1 N N N 52.100 -15.377 27.109 -1.610 -0.661 1.252  C3  7PA 6  
7PA P2  P2  P 0 1 N N N 51.590 -13.765 26.337 -2.027 0.957  1.938  P2  7PA 7  
7PA O3  O3  O 0 1 N N N 53.919 -19.163 28.393 -0.676 -1.279 -3.340 O3  7PA 8  
7PA O4  O4  O 0 1 N N N 54.114 -18.318 30.762 0.601  -3.441 -2.555 O4  7PA 9  
7PA O5  O5  O 0 1 N N N 51.553 -13.895 24.822 -3.133 1.501  0.902  O5  7PA 10 
7PA O6  O6  O 0 1 N N N 56.059 -18.021 29.176 1.596  -1.170 -2.017 O6  7PA 11 
7PA HO2 HO2 H 0 1 N N N 50.330 -13.268 27.879 -3.197 1.298  3.824  HO2 7PA 12 
7PA H11 1H1 H 0 1 N N N 54.434 -15.769 29.055 0.113  -2.501 0.009  H11 7PA 13 
7PA H12 2H1 H 0 1 N N N 52.735 -16.805 28.949 -1.475 -2.562 -0.749 H12 7PA 14 
7PA H21 1H2 H 0 1 N N N 54.244 -15.337 26.967 -1.568 -0.076 -0.814 H21 7PA 15 
7PA H22 2H2 H 0 1 N N N 53.452 -16.948 26.597 0.000  0.000  -0.000 H22 7PA 16 
7PA H31 1H3 H 0 1 N N N 51.522 -16.112 26.530 -0.947 -1.156 1.969  H31 7PA 17 
7PA H32 2H3 H 0 1 N N N 51.989 -15.071 28.160 -2.524 -1.260 1.193  H32 7PA 18 
7PA HO4 HO4 H 0 1 N N N 54.877 -18.364 31.326 1.009  -3.676 -3.416 HO4 7PA 19 
7PA HO5 HO5 H 0 1 N N N 51.545 -13.030 24.430 -3.497 2.400  1.046  HO5 7PA 20 
7PA HO6 HO6 H 0 1 N N N 56.292 -18.005 28.255 2.186  -0.987 -2.779 HO6 7PA 21 
# 
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 
7PA O1 P2  DOUB N N 1  
7PA O2 P2  SING N N 2  
7PA O2 HO2 SING N N 3  
7PA C1 C2  SING N N 4  
7PA C1 P1  SING N N 5  
7PA C1 H11 SING N N 6  
7PA C1 H12 SING N N 7  
7PA C2 C3  SING N N 8  
7PA C2 H21 SING N N 9  
7PA C2 H22 SING N N 10 
7PA P1 O3  DOUB N N 11 
7PA P1 O4  SING N N 12 
7PA P1 O6  SING N N 13 
7PA C3 P2  SING N N 14 
7PA C3 H31 SING N N 15 
7PA C3 H32 SING N N 16 
7PA P2 O5  SING N N 17 
7PA O4 HO4 SING N N 18 
7PA O5 HO5 SING N N 19 
7PA O6 HO6 SING N N 20 
# 
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 
7PA SMILES           ACDLabs              10.04 O=P(O)(O)CCCP(=O)(O)O                                                              
7PA InChI            InChI                1.02b InChI=1/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)/f/h4-5,7-8H 
7PA InChIKey         InChI                1.02b PUVMVPFLXCHEOY-QHPLZEHWCQ                                                          
7PA SMILES_CANONICAL CACTVS               3.341 O[P](O)(=O)CCC[P](O)(O)=O                                                          
7PA SMILES           CACTVS               3.341 O[P](O)(=O)CCC[P](O)(O)=O                                                          
7PA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CP(=O)(O)O)CP(=O)(O)O                                                            
7PA SMILES           "OpenEye OEToolkits" 1.5.0 C(CP(=O)(O)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 
7PA "SYSTEMATIC NAME" ACDLabs              10.04 "propane-1,3-diylbis(phosphonic acid)" 
7PA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-phosphonopropylphosphonic acid"     
# 
