data_I22
# 
_chem_comp.id                                    I22 
_chem_comp.name                                  "D-ALTRO-HEPT-2-ULOSE 7-PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H15 O10 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "7-O-PHOSPHONO-D-ALTRO-HEPT-2-ULOSE; SEDOHEPTULOSE 7-PHOSPHATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-09-11 
_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                        290.162 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I22 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_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                  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 
I22 O8   O8   O 0 1 N N N 30.776 -15.824 25.127 3.887  1.863  1.756  O8   I22 1  
I22 P1   P1   P 0 1 N N N 30.156 -14.582 24.324 5.190  1.011  1.315  P1   I22 2  
I22 O9   O9   O 0 1 N N N 30.888 -14.383 22.961 6.413  1.229  2.156  O9   I22 3  
I22 O10  O10  O 0 1 N N N 28.536 -14.764 24.134 5.362  1.380  -0.250 O10  I22 4  
I22 O7   O7   O 0 1 N N N 30.340 -13.082 25.445 4.655  -0.511 1.262  O7   I22 5  
I22 C7   C7   C 0 1 N N N 29.149 -12.718 26.363 3.495  -0.792 0.481  C7   I22 6  
I22 C6   C6   C 0 1 N N R 29.905 -11.753 27.365 3.168  -2.282 0.571  C6   I22 7  
I22 O6   O6   O 0 1 N N N 30.812 -11.013 26.427 2.950  -2.582 1.958  O6   I22 8  
I22 C5   C5   C 0 1 N N R 28.942 -10.942 28.224 1.903  -2.738 -0.182 C5   I22 9  
I22 O5   O5   O 0 1 N N N 28.355 -10.118 27.064 0.745  -2.130 0.390  O5   I22 10 
I22 C4   C4   C 0 1 N N R 27.787 -11.982 28.544 1.927  -2.451 -1.699 C4   I22 11 
I22 O4   O4   O 0 1 N N N 28.631 -12.922 29.278 3.043  -3.106 -2.296 O4   I22 12 
I22 C3   C3   C 0 1 N N S 26.846 -11.263 29.486 0.649  -2.897 -2.434 C3   I22 13 
I22 O3   O3   O 0 1 N N N 25.898 -12.363 29.849 0.443  -4.296 -2.288 O3   I22 14 
I22 C1   C1   C 0 1 N N N 26.312 -9.993  28.783 0.723  -2.622 -3.936 C1   I22 15 
I22 O1   O1   O 0 1 N N N 25.107 -9.914  28.571 0.681  -3.534 -4.764 O1   I22 16 
I22 C2   C2   C 0 1 N N N 27.156 -8.763  28.549 0.829  -1.173 -4.369 C2   I22 17 
I22 O2   O2   O 0 1 N N N 28.616 -8.925  29.092 0.916  -1.083 -5.777 O2   I22 18 
I22 HO8  HO8  H 0 1 N N N 30.899 -16.556 24.534 3.982  2.825  1.919  HO8  I22 19 
I22 HO10 HO10 H 0 0 N N N 28.119 -14.799 24.987 5.769  2.239  -0.493 HO10 I22 20 
I22 H71  1H7  H 0 1 N N N 28.323 -12.227 25.828 2.684  -0.181 0.889  H71  I22 21 
I22 H72  2H7  H 0 1 N N N 28.633 -13.571 26.828 3.703  -0.463 -0.538 H72  I22 22 
I22 H6   H6   H 0 1 N N N 30.487 -12.233 28.166 4.026  -2.890 0.261  H6   I22 23 
I22 HO6  HO6  H 0 1 N N N 30.360 -10.857 25.606 3.821  -2.553 2.376  HO6  I22 24 
I22 H5   H5   H 0 1 N N N 29.323 -10.421 29.115 1.790  -3.819 -0.034 H5   I22 25 
I22 HO5  HO5  H 0 1 N N N 28.234 -9.218  27.344 0.082  -2.832 0.475  HO5  I22 26 
I22 H4   H4   H 0 1 N N N 27.184 -12.411 27.730 2.072  -1.374 -1.844 H4   I22 27 
I22 HO4  HO4  H 0 1 N N N 28.814 -13.677 28.731 3.370  -3.745 -1.644 HO4  I22 28 
I22 H3   H3   H 0 1 N N N 27.243 -10.830 30.416 -0.240 -2.388 -2.045 H3   I22 29 
I22 HO3  HO3  H 0 1 N N N 25.697 -12.877 29.076 1.240  -4.654 -1.865 HO3  I22 30 
I22 H21  1H2  H 0 1 N N N 27.206 -8.575  27.466 1.734  -0.733 -3.946 H21  I22 31 
I22 H22  2H2  H 0 1 N N N 26.688 -7.927  29.089 -0.050 -0.616 -4.032 H22  I22 32 
I22 HO2  HO2  H 0 1 N N N 29.224 -8.958  28.363 1.267  -1.932 -6.098 HO2  I22 33 
# 
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 
I22 O8  P1   SING N N 1  
I22 O8  HO8  SING N N 2  
I22 P1  O9   DOUB N N 3  
I22 P1  O10  SING N N 4  
I22 P1  O7   SING N N 5  
I22 O10 HO10 SING N N 6  
I22 O7  C7   SING N N 7  
I22 C7  C6   SING N N 8  
I22 C7  H71  SING N N 9  
I22 C7  H72  SING N N 10 
I22 C6  O6   SING N N 11 
I22 C6  C5   SING N N 12 
I22 C6  H6   SING N N 13 
I22 O6  HO6  SING N N 14 
I22 C5  O5   SING N N 15 
I22 C5  C4   SING N N 16 
I22 C5  H5   SING N N 17 
I22 O5  HO5  SING N N 18 
I22 C4  O4   SING N N 19 
I22 C4  C3   SING N N 20 
I22 C4  H4   SING N N 21 
I22 O4  HO4  SING N N 22 
I22 C3  C1   SING N N 23 
I22 C3  O3   SING N N 24 
I22 C3  H3   SING N N 25 
I22 O3  HO3  SING N N 26 
I22 C1  C2   SING N N 27 
I22 C1  O1   DOUB N N 28 
I22 C2  O2   SING N N 29 
I22 C2  H21  SING N N 30 
I22 C2  H22  SING N N 31 
I22 O2  HO2  SING N N 32 
# 
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 
I22 SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C(O)C(O)C(O)C(=O)CO                                                                                           
I22 InChI            InChI                1.02b InChI=1/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1/f/h14-15H 
I22 InChIKey         InChI                1.02b JDTUMPKOJBQPKX-OQQFCZIMDA                                                                                                    
I22 SMILES_CANONICAL CACTVS               3.341 OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O                                                                        
I22 SMILES           CACTVS               3.341 OCC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O                                                                             
I22 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)(O)O                                                                        
I22 SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(C(C(=O)CO)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 
I22 "SYSTEMATIC NAME" ACDLabs              10.04 7-O-phosphono-D-altro-hept-2-ulose                                         
I22 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxo-heptyl] dihydrogen phosphate" 
# 
