data_035
# 
_chem_comp.id                                    035 
_chem_comp.name                                  "(2S)-2,7-bis(phosphonooxy)heptanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H16 O10 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-11-09 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        322.143 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     035 
_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        3PFP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
035 C1   C1   C 0 1 N N N 35.365 121.700 18.310 4.170  2.023  0.072  C1   035 1  
035 C2   C2   C 0 1 N N S 35.142 122.319 19.718 3.124  0.972  -0.195 C2   035 2  
035 C3   C3   C 0 1 N N N 34.575 123.732 19.623 1.745  1.518  0.181  C3   035 3  
035 C4   C4   C 0 1 N N N 33.092 123.674 19.226 0.670  0.500  -0.205 C4   035 4  
035 C5   C5   C 0 1 N N N 32.338 124.850 19.837 -0.709 1.047  0.171  C5   035 5  
035 C6   C6   C 0 1 N N N 32.620 126.148 19.088 -1.784 0.029  -0.216 C6   035 6  
035 C7   C7   C 0 1 N N N 31.508 127.169 19.346 -3.162 0.575  0.160  C7   035 7  
035 O8   O8   O 0 1 N N N 34.877 122.293 17.273 4.167  3.167  -0.630 O8   035 8  
035 O9   O9   O 0 1 N N N 36.048 120.631 18.323 5.010  1.838  0.921  O9   035 9  
035 O10  O10  O 0 1 N N N 36.407 122.327 20.394 3.405  -0.190 0.588  O10  035 10 
035 O11  O11  O 0 1 N N N 32.125 128.419 19.667 -4.166 -0.376 -0.200 O11  035 11 
035 P12  P12  P 0 1 N N N 36.690 122.613 21.989 3.685  -1.637 -0.060 P12  035 12 
035 O13  O13  O 0 1 N N N 38.111 122.300 22.287 2.557  -2.010 -0.942 O13  035 13 
035 O14  O14  O 0 1 N N N 36.419 124.205 22.269 5.045  -1.585 -0.920 O14  035 14 
035 O15  O15  O 0 1 N N N 35.651 121.821 22.901 3.833  -2.730 1.113  O15  035 15 
035 P16  P16  P 0 1 N N N 31.264 129.772 19.788 -5.737 -0.130 0.050  P16  035 16 
035 O17  O17  O 0 1 N N N 32.091 130.638 20.867 -6.237 1.108  -0.849 O17  035 17 
035 O18  O18  O 0 1 N N N 29.847 129.417 20.521 -6.559 -1.454 -0.355 O18  035 18 
035 O19  O19  O 0 1 N N N 31.041 130.496 18.519 -5.967 0.174  1.480  O19  035 19 
035 H2   H2   H 0 1 N N N 34.408 121.720 20.276 3.134  0.709  -1.252 H2   035 20 
035 H3   H3   H 0 1 N N N 34.672 124.230 20.599 1.706  1.698  1.255  H3   035 21 
035 H3A  H3A  H 0 1 N N N 35.134 124.298 18.863 1.567  2.453  -0.350 H3A  035 22 
035 H4   H4   H 0 1 N N N 33.008 123.720 18.130 0.709  0.320  -1.280 H4   035 23 
035 H4A  H4A  H 0 1 N N N 32.655 122.733 19.593 0.847  -0.435 0.326  H4A  035 24 
035 H5   H5   H 0 1 N N N 31.259 124.641 19.790 -0.748 1.226  1.245  H5   035 25 
035 H5A  H5A  H 0 1 N N N 32.656 124.969 20.883 -0.886 1.982  -0.361 H5A  035 26 
035 H6   H6   H 0 1 N N N 33.578 126.563 19.434 -1.745 -0.151 -1.290 H6   035 27 
035 H6A  H6A  H 0 1 N N N 32.673 125.938 18.010 -1.606 -0.906 0.316  H6A  035 28 
035 H7   H7   H 0 1 N N N 30.882 127.278 18.448 -3.201 0.755  1.235  H7   035 29 
035 H7A  H7A  H 0 1 N N N 30.877 126.835 20.183 -3.340 1.510  -0.371 H7A  035 30 
035 HO8  HO8  H 0 1 N N N 35.106 121.804 16.491 4.858  3.811  -0.423 HO8  035 31 
035 HO14 HO14 H 0 0 N N N 37.222 124.616 22.567 5.828  -1.347 -0.405 HO14 035 32 
035 HO15 HO15 H 0 0 N N N 36.123 121.260 23.506 4.004  -3.628 0.794  HO15 035 33 
035 HO17 HO17 H 0 0 N N N 32.301 131.488 20.498 -6.117 0.977  -1.800 HO17 035 34 
035 HO18 HO18 H 0 0 N N N 29.127 129.743 19.994 -7.515 -1.378 -0.229 HO18 035 35 
# 
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 
035 C1  C2   SING N N 1  
035 C1  O8   SING N N 2  
035 C1  O9   DOUB N N 3  
035 C2  C3   SING N N 4  
035 C2  O10  SING N N 5  
035 C3  C4   SING N N 6  
035 C4  C5   SING N N 7  
035 C5  C6   SING N N 8  
035 C6  C7   SING N N 9  
035 C7  O11  SING N N 10 
035 O10 P12  SING N N 11 
035 O11 P16  SING N N 12 
035 P12 O13  DOUB N N 13 
035 P12 O14  SING N N 14 
035 P12 O15  SING N N 15 
035 P16 O17  SING N N 16 
035 P16 O18  SING N N 17 
035 P16 O19  DOUB N N 18 
035 C2  H2   SING N N 19 
035 C3  H3   SING N N 20 
035 C3  H3A  SING N N 21 
035 C4  H4   SING N N 22 
035 C4  H4A  SING N N 23 
035 C5  H5   SING N N 24 
035 C5  H5A  SING N N 25 
035 C6  H6   SING N N 26 
035 C6  H6A  SING N N 27 
035 C7  H7   SING N N 28 
035 C7  H7A  SING N N 29 
035 O8  HO8  SING N N 30 
035 O14 HO14 SING N N 31 
035 O15 HO15 SING N N 32 
035 O17 HO17 SING N N 33 
035 O18 HO18 SING N N 34 
# 
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 
035 SMILES           ACDLabs              12.01 "O=C(O)C(OP(=O)(O)O)CCCCCOP(=O)(O)O"                                                                                         
035 SMILES_CANONICAL CACTVS               3.370 "OC(=O)[C@H](CCCCCO[P](O)(O)=O)O[P](O)(O)=O"                                                                                 
035 SMILES           CACTVS               3.370 "OC(=O)[CH](CCCCCO[P](O)(O)=O)O[P](O)(O)=O"                                                                                  
035 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CC[C@@H](C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O"                                                                                  
035 SMILES           "OpenEye OEToolkits" 1.7.0 "C(CCC(C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O"                                                                                       
035 InChI            InChI                1.03  "InChI=1S/C7H16O10P2/c8-7(9)6(17-19(13,14)15)4-2-1-3-5-16-18(10,11)12/h6H,1-5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)/t6-/m0/s1" 
035 InChIKey         InChI                1.03  OZYHUBGACYJJJF-LURJTMIESA-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 
035 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2,7-bis(phosphonooxy)heptanoic acid" 
035 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2,7-diphosphonooxyheptanoic 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 
035 "Create component"  2010-11-09 PDBJ 
035 "Modify descriptor" 2011-06-04 RCSB 
# 
