data_HMS
# 
_chem_comp.id                                    HMS 
_chem_comp.name                                  5-O-phosphono-L-ribulose 
_chem_comp.type                                  SACCHARIDE
_chem_comp.pdbx_type                             ATOMS
_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                     2009-01-14 
_chem_comp.pdbx_modified_date                    2009-02-17
_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                        230.110 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HMS 
_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 
HMS O1  O1  O 0 1 N N N 0.381  2.292  -0.072 -3.506 -1.380 0.110  O1  HMS 1  
HMS P1  P1  P 0 1 N N N -0.757 1.291  -0.054 -3.189 0.065  0.080  P1  HMS 2  
HMS O2  O2  O 0 1 N N N -1.659 1.333  1.207  -3.539 0.661  -1.374 O2  HMS 3  
HMS O3  O3  O 0 1 N N N -1.701 1.336  -1.283 -4.061 0.829  1.197  O3  HMS 4  
HMS O4  O4  O 0 1 N N N -0.093 -0.083 -0.060 -1.623 0.277  0.384  O4  HMS 5  
HMS C1  C1  C 0 1 N N N -0.659 -1.297 -0.092 -0.590 -0.363 -0.368 C1  HMS 6  
HMS C2  C2  C 0 1 N N S 0.457  -2.369 0.026  0.775  0.055  0.182  C2  HMS 7  
HMS O5  O5  O 0 1 N N N 1.337  -2.285 -1.101 0.966  1.455  -0.030 O5  HMS 8  
HMS C3  C3  C 0 1 N N S -0.078 -3.825 0.098  1.876  -0.724 -0.541 C3  HMS 9  
HMS O6  O6  O 0 1 N N N -0.794 -4.088 1.295  1.686  -2.125 -0.329 O6  HMS 10 
HMS C4  C4  C 0 1 N N N 1.028  -4.763 -0.004 3.221  -0.313 0.001  C4  HMS 11 
HMS O7  O7  O 0 1 N N N 1.287  -5.166 -1.126 3.823  -1.049 0.745  O7  HMS 12 
HMS C5  C5  C 0 1 N N N 1.925  -5.077 1.096  3.815  1.017  -0.387 C5  HMS 13 
HMS O8  O8  O 0 1 N N N 2.730  -6.225 0.843  5.084  1.176  0.250  O8  HMS 14 
HMS H1  H1  H 0 1 N N N -1.115 1.342  1.986  -3.356 1.606  -1.466 H1  HMS 15 
HMS H2  H2  H 0 1 N N N -2.604 1.345  -0.989 -5.017 0.743  1.076  H2  HMS 16 
HMS H3  H3  H 0 1 N N N -1.364 -1.401 0.746  -0.699 -1.444 -0.288 H3  HMS 17 
HMS H4  H4  H 0 1 N N N -1.208 -1.430 -1.036 -0.666 -0.067 -1.415 H4  HMS 18 
HMS H5  H5  H 0 1 N N N 0.977  -2.151 0.971  0.818  -0.160 1.249  H5  HMS 19 
HMS H6  H6  H 0 1 N N N 0.826  -2.266 -1.902 0.939  1.720  -0.960 H6  HMS 20 
HMS H7  H7  H 0 1 N N N -0.774 -3.949 -0.744 1.833  -0.509 -1.608 H7  HMS 21 
HMS H8  H8  H 0 1 N N N -0.185 -4.147 2.022  1.712  -2.389 0.601  H8  HMS 22 
HMS H9  H9  H 0 1 N N N 2.590  -4.216 1.257  3.943  1.056  -1.469 H9  HMS 23 
HMS H10 H10 H 0 1 N N N 1.305  -5.293 1.979  3.147  1.819  -0.071 H10 HMS 24 
HMS H11 H11 H 0 1 N N N 2.909  -6.288 -0.088 5.525  2.012  0.045  H11 HMS 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 
HMS O1 P1  DOUB N N 1  
HMS P1 O2  SING N N 2  
HMS P1 O3  SING N N 3  
HMS P1 O4  SING N N 4  
HMS O4 C1  SING N N 5  
HMS C1 C2  SING N N 6  
HMS C2 O5  SING N N 7  
HMS C2 C3  SING N N 8  
HMS C3 O6  SING N N 9  
HMS C3 C4  SING N N 10 
HMS C4 O7  DOUB N N 11 
HMS C4 C5  SING N N 12 
HMS C5 O8  SING N N 13 
HMS O2 H1  SING N N 14 
HMS O3 H2  SING N N 15 
HMS C1 H3  SING N N 16 
HMS C1 H4  SING N N 17 
HMS C2 H5  SING N N 18 
HMS O5 H6  SING N N 19 
HMS C3 H7  SING N N 20 
HMS O6 H8  SING N N 21 
HMS C5 H9  SING N N 22 
HMS C5 H10 SING N N 23 
HMS O8 H11 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 
HMS SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C(O)C(=O)CO                                                                              
HMS InChI            InChI                1.02b InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m0/s1/f/h10-11H 
HMS InChIKey         InChI                1.02b FNZLKVNUWIIPSJ-IZOGDVGBDQ                                                                               
HMS SMILES_CANONICAL CACTVS               3.341 OCC(=O)[C@@H](O)[C@@H](O)CO[P](O)(O)=O                                                                  
HMS SMILES           CACTVS               3.341 OCC(=O)[CH](O)[CH](O)CO[P](O)(O)=O                                                                      
HMS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C@@H](C(=O)CO)O)O)OP(=O)(O)O                                                                  
HMS SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(=O)CO)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 
HMS "SYSTEMATIC NAME" ACDLabs              10.04 5-O-phosphono-L-ribulose                                       
HMS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S)-2,3,5-trihydroxy-4-oxo-pentyl] dihydrogen phosphate" 
# 
