data_028
# 
_chem_comp.id                                    028 
_chem_comp.name                                  "(1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H18 O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-28 
_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                        276.161 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     028 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_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 
028 CAA  CAA  C 0 1 N N N 27.379 46.249 12.998 6.665  0.062  0.077  CAA  028 1  
028 CAI  CAI  C 0 1 N N N 28.075 46.216 11.636 5.408  0.790  -0.403 CAI  028 2  
028 CAJ  CAJ  C 0 1 N N N 28.970 47.444 11.468 4.169  0.113  0.188  CAJ  028 3  
028 CAK  CAK  C 0 1 N N N 29.729 47.389 10.142 2.912  0.841  -0.292 CAK  028 4  
028 CAL  CAL  C 0 1 N N N 28.740 47.240 8.988  1.674  0.164  0.299  CAL  028 5  
028 CAM  CAM  C 0 1 N N N 29.436 47.260 7.625  0.417  0.892  -0.181 CAM  028 6  
028 CAN  CAN  C 0 1 N N N 28.424 46.752 6.598  -0.822 0.215  0.411  CAN  028 7  
028 PAO  PAO  P 0 1 N N N 27.276 48.084 5.967  -2.320 1.082  -0.161 PAO  028 8  
028 OAE  OAE  O 0 1 N N N 27.636 48.423 4.436  -2.451 0.926  -1.627 OAE  028 9  
028 OAF  OAF  O 0 1 N N N 25.855 47.331 5.939  -3.613 0.454  0.563  OAF  028 10 
028 OAB  OAB  O 0 1 N N N 27.250 49.301 6.810  -2.207 2.646  0.204  OAB  028 11 
028 PAP  PAP  P 0 1 N N N 29.271 45.856 5.207  -0.881 -1.524 -0.133 PAP  028 12 
028 OAG  OAG  O 0 1 N N N 30.714 45.359 5.723  0.442  -2.290 0.372  OAG  028 13 
028 OAH  OAH  O 0 1 N N N 28.323 44.559 5.111  -2.184 -2.236 0.489  OAH  028 14 
028 OAC  OAC  O 0 1 N N N 29.351 46.630 3.951  -0.948 -1.577 -1.611 OAC  028 15 
028 OAD  OAD  O 0 1 N N N 27.648 45.720 7.215  -0.757 0.266  1.837  OAD  028 16 
028 HAA1 1HAA H 0 0 N N N 28.135 46.257 13.797 7.547  0.545  -0.345 HAA1 028 17 
028 HAA2 2HAA H 0 0 N N N 26.759 47.155 13.071 6.714  0.101  1.165  HAA2 028 18 
028 HAA3 3HAA H 0 0 N N N 26.742 45.359 13.106 6.629  -0.978 -0.248 HAA3 028 19 
028 HAI1 1HAI H 0 0 N N N 28.691 45.307 11.566 5.443  1.830  -0.078 HAI1 028 20 
028 HAI2 2HAI H 0 0 N N N 27.312 46.217 10.844 5.358  0.751  -1.492 HAI2 028 21 
028 HAJ1 1HAJ H 0 0 N N N 28.344 48.348 11.485 4.134  -0.927 -0.137 HAJ1 028 22 
028 HAJ2 2HAJ H 0 0 N N N 29.700 47.463 12.291 4.219  0.152  1.276  HAJ2 028 23 
028 HAK1 1HAK H 0 0 N N N 30.305 48.317 10.012 2.948  1.881  0.033  HAK1 028 24 
028 HAK2 2HAK H 0 0 N N N 30.413 46.527 10.149 2.863  0.802  -1.380 HAK2 028 25 
028 HAL1 1HAL H 0 0 N N N 28.214 46.280 9.099  1.638  -0.876 -0.026 HAL1 028 26 
028 HAL2 2HAL H 0 0 N N N 28.043 48.090 9.026  1.723  0.203  1.387  HAL2 028 27 
028 HAM1 1HAM H 0 0 N N N 29.754 48.283 7.374  0.452  1.932  0.144  HAM1 028 28 
028 HAM2 2HAM H 0 0 N N N 30.335 46.626 7.635  0.367  0.853  -1.269 HAM2 028 29 
028 HOAF HOAF H 0 0 N N N 25.557 47.183 6.829  -4.448 0.868  0.305  HOAF 028 30 
028 HOAB HOAB H 0 0 N N N 27.244 49.052 7.727  -2.118 2.823  1.151  HOAB 028 31 
028 HOAG HOAG H 0 0 N N N 31.300 45.261 4.981  0.551  -2.295 1.333  HOAG 028 32 
028 HOAH HOAH H 0 0 N N N 28.136 44.370 4.199  -2.280 -3.166 0.241  HOAH 028 33 
028 HOAD HOAD H 0 0 N N N 27.476 45.032 6.583  -0.723 1.163  2.197  HOAD 028 34 
# 
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 
028 CAA CAI  SING N N 1  
028 CAA HAA1 SING N N 2  
028 CAA HAA2 SING N N 3  
028 CAA HAA3 SING N N 4  
028 CAI CAJ  SING N N 5  
028 CAI HAI1 SING N N 6  
028 CAI HAI2 SING N N 7  
028 CAJ CAK  SING N N 8  
028 CAJ HAJ1 SING N N 9  
028 CAJ HAJ2 SING N N 10 
028 CAK CAL  SING N N 11 
028 CAK HAK1 SING N N 12 
028 CAK HAK2 SING N N 13 
028 CAL CAM  SING N N 14 
028 CAL HAL1 SING N N 15 
028 CAL HAL2 SING N N 16 
028 CAM CAN  SING N N 17 
028 CAM HAM1 SING N N 18 
028 CAM HAM2 SING N N 19 
028 CAN PAP  SING N N 20 
028 CAN PAO  SING N N 21 
028 CAN OAD  SING N N 22 
028 PAO OAE  DOUB N N 23 
028 PAO OAF  SING N N 24 
028 PAO OAB  SING N N 25 
028 OAF HOAF SING N N 26 
028 OAB HOAB SING N N 27 
028 PAP OAC  DOUB N N 28 
028 PAP OAH  SING N N 29 
028 PAP OAG  SING N N 30 
028 OAG HOAG SING N N 31 
028 OAH HOAH SING N N 32 
028 OAD HOAD SING N N 33 
# 
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 
028 SMILES           ACDLabs              10.04 O=P(O)(O)C(O)(CCCCCC)P(=O)(O)O                                                                                   
028 InChI            InChI                1.02b InChI=1/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13H 
028 InChIKey         InChI                1.02b IJEGNOYPWRBKAE-BZMATWFHCP                                                                                        
028 SMILES_CANONICAL CACTVS               3.341 CCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O                                                                               
028 SMILES           CACTVS               3.341 CCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O                                                                               
028 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O                                                                                   
028 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCC(O)(P(=O)(O)O)P(=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 
028 "SYSTEMATIC NAME" ACDLabs              10.04 "(1-hydroxyheptane-1,1-diyl)bis(phosphonic acid)" 
028 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1-hydroxy-1-phosphono-heptyl)phosphonic acid"   
# 
