data_R52
# 
_chem_comp.id                                    R52 
_chem_comp.name                                  5-O-phosphono-D-ribose 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C5 H11 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-10 
_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                        230.110 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R52 
_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        2VVP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
R52 O2   O2   O 0 1 N N N 24.355 -6.124  14.255 -5.273 -0.060 -0.632 O2   R52 1  
R52 C1   C1   C 0 1 N N N 25.392 -6.776  14.215 -4.414 -0.664 -0.037 C1   R52 2  
R52 O3   O3   O 0 1 N N N 24.297 -8.894  13.776 -3.323 1.460  0.188  O3   R52 3  
R52 C3   C3   C 0 1 N N R 26.766 -8.790  13.557 -1.941 -0.498 -0.127 C3   R52 4  
R52 O4   O4   O 0 1 N N N 27.039 -9.565  12.376 -1.832 -1.887 0.189  O4   R52 5  
R52 C2   C2   C 0 1 N N R 26.840 -9.670  14.804 -0.723 0.248  0.422  C2   R52 6  
R52 O5   O5   O 0 1 N N N 26.662 -8.830  15.951 -0.832 1.637  0.107  O5   R52 7  
R52 C5   C5   C 0 1 N N N 28.178 -10.404 14.895 0.550  -0.320 -0.209 C5   R52 8  
R52 C4   C4   C 0 1 N N R 25.409 -8.073  13.418 -3.214 0.070  0.504  C4   R52 9  
R52 O6   O6   O 0 1 N N N 28.296 -11.131 16.138 1.693  0.294  0.389  O6   R52 10 
R52 P1   P1   P 0 1 N N N 29.495 -12.197 16.353 3.204  -0.065 -0.035 P1   R52 11 
R52 O9   O9   O 0 1 N N N 29.587 -12.991 15.072 3.418  -1.524 0.093  O9   R52 12 
R52 O7   O7   O 0 1 N N N 29.028 -13.027 17.546 3.454  0.382  -1.561 O7   R52 13 
R52 O8   O8   O 0 1 N N N 30.750 -11.390 16.592 4.232  0.715  0.929  O8   R52 14 
R52 H4   H4   H 0 1 N N N 25.297 -7.840  12.349 -3.170 -0.054 1.586  H4   R52 15 
R52 H3   H3   H 0 1 N N N 24.324 -9.076  14.708 -3.368 1.645  -0.760 H3   R52 16 
R52 HA   HA   H 0 1 N N N 27.535 -8.012  13.671 -1.985 -0.373 -1.209 HA   R52 17 
R52 HB   HB   H 0 1 N N N 27.099 -8.987  11.624 -1.788 -2.073 1.137  HB   R52 18 
R52 H2   H2   H 0 1 N N N 26.052 -10.435 14.755 -0.679 0.123  1.504  H2   R52 19 
R52 H5   H5   H 0 1 N N N 26.623 -9.367  16.734 -0.877 1.823  -0.841 H5   R52 20 
R52 H5C1 1H5C H 0 0 N N N 28.251 -11.115 14.059 0.588  -1.397 -0.044 H5C1 R52 21 
R52 H5C2 2H5C H 0 0 N N N 28.987 -9.660  14.850 0.546  -0.117 -1.280 H5C2 R52 22 
R52 H7   H7   H 0 1 N N N 28.931 -13.935 17.282 3.331  1.328  -1.719 H7   R52 23 
R52 H8   H8   H 0 1 N N N 31.181 -11.221 15.762 5.163  0.544  0.730  H8   R52 24 
R52 HC   HC   H 0 1 N N N 26.276 -6.437  14.735 -4.507 -1.730 0.111  HC   R52 25 
# 
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 
R52 O2 C1   DOUB N N 1  
R52 C1 C4   SING N N 2  
R52 O3 C4   SING N N 3  
R52 C3 O4   SING N N 4  
R52 C3 C2   SING N N 5  
R52 C3 C4   SING N N 6  
R52 C2 O5   SING N N 7  
R52 C2 C5   SING N N 8  
R52 C5 O6   SING N N 9  
R52 O6 P1   SING N N 10 
R52 P1 O9   DOUB N N 11 
R52 P1 O7   SING N N 12 
R52 P1 O8   SING N N 13 
R52 C4 H4   SING N N 14 
R52 O3 H3   SING N N 15 
R52 C3 HA   SING N N 16 
R52 O4 HB   SING N N 17 
R52 C2 H2   SING N N 18 
R52 O5 H5   SING N N 19 
R52 C5 H5C1 SING N N 20 
R52 C5 H5C2 SING N N 21 
R52 O7 H7   SING N N 22 
R52 O8 H8   SING N N 23 
R52 C1 HC   SING N N 24 
# 
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 
R52 SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C(O)C(O)C=O                                                                                 
R52 InChI            InChI                1.02b InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1/f/h10-11H 
R52 InChIKey         InChI                1.02b PPQRONHOSHZGFQ-UYXRDBCVDR                                                                                  
R52 SMILES_CANONICAL CACTVS               3.341 O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)C=O                                                                 
R52 SMILES           CACTVS               3.341 O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)C=O                                                                      
R52 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O                                                                   
R52 SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(C=O)O)O)O)OP(=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 
R52 "SYSTEMATIC NAME" ACDLabs              10.04 5-O-phosphono-D-ribose                                            
R52 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo-pentyl] dihydrogen phosphate" 
# 
