data_OPG
# 
_chem_comp.id                                    OPG 
_chem_comp.name                                  OXIRANPSEUDOGLUCOSE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C7 H12 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        176.167 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OPG 
_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        6CGT 
_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 
OPG C1  C1  C 0 1 N N N 7.452 6.844  8.148 -1.742 -0.049 -1.283 C1  OPG 1  
OPG C2  C2  C 0 1 N N S 7.542 6.998  6.616 -0.403 0.510  -1.761 C2  OPG 2  
OPG O2  O2  O 0 1 N N N 8.763 6.439  6.092 -0.308 0.380  -3.181 O2  OPG 3  
OPG C3  C3  C 0 1 N N R 7.448 8.512  6.289 0.725  -0.282 -1.092 C3  OPG 4  
OPG O3  O3  O 0 1 N N N 7.832 8.735  4.920 1.960  -0.012 -1.757 O3  OPG 5  
OPG C4  C4  C 0 1 N N S 5.960 9.050  6.559 0.816  0.151  0.359  C4  OPG 6  
OPG O4  O4  O 0 1 N N N 5.956 10.478 6.565 1.787  -0.652 1.032  O4  OPG 7  
OPG C5  C5  C 0 1 N N R 5.323 8.559  7.931 -0.521 -0.015 1.064  C5  OPG 8  
OPG O8  O8  O 0 1 N N N 5.970 8.776  9.232 -1.272 -1.209 0.894  O8  OPG 9  
OPG C7  C7  C 0 1 N N N 3.803 8.280  7.799 -0.612 0.653  2.437  C7  OPG 10 
OPG C6  C6  C 0 1 N N R 6.101 7.432  8.639 -1.800 -0.043 0.242  C6  OPG 11 
OPG O7  O7  O 0 1 N N N 3.523 7.446  6.676 0.645  0.541  3.106  O7  OPG 12 
OPG H11 1H1 H 0 1 N N N 7.600 5.789  8.477 -1.857 -1.071 -1.644 H11 OPG 13 
OPG H12 2H1 H 0 1 N N N 8.326 7.296  8.671 -2.552 0.563  -1.678 H12 OPG 14 
OPG H2  H2  H 0 1 N N N 6.706 6.437  6.135 -0.326 1.561  -1.484 H2  OPG 15 
OPG HO2 HO2 H 0 1 N N N 8.818 6.533  5.148 0.549  0.745  -3.438 HO2 OPG 16 
OPG H3  H3  H 0 1 N N N 8.144 9.075  6.953 0.505  -1.348 -1.147 H3  OPG 17 
OPG HO3 HO3 H 0 1 N N N 7.774 9.661  4.719 1.848  -0.287 -2.677 HO3 OPG 18 
OPG H4  H4  H 0 1 N N N 5.340 8.629  5.732 1.121  1.196  0.404  H4  OPG 19 
OPG HO4 HO4 H 0 1 N N N 5.075 10.796 6.724 2.629  -0.512 0.577  HO4 OPG 20 
OPG H71 1H7 H 0 1 N N N 3.382 7.853  8.739 -1.383 0.161  3.030  H71 OPG 21 
OPG H72 2H7 H 0 1 N N N 3.215 9.226  7.761 -0.865 1.706  2.313  H72 OPG 22 
OPG H6  H6  H 0 1 N N N 5.872 6.385  8.948 -2.688 0.417  0.677  H6  OPG 23 
OPG HO7 HO7 H 0 1 N N N 2.592 7.275  6.595 0.545  0.974  3.965  HO7 OPG 24 
# 
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 
OPG C1 C2  SING N N 1  
OPG C1 C6  SING N N 2  
OPG C1 H11 SING N N 3  
OPG C1 H12 SING N N 4  
OPG C2 O2  SING N N 5  
OPG C2 C3  SING N N 6  
OPG C2 H2  SING N N 7  
OPG O2 HO2 SING N N 8  
OPG C3 O3  SING N N 9  
OPG C3 C4  SING N N 10 
OPG C3 H3  SING N N 11 
OPG O3 HO3 SING N N 12 
OPG C4 O4  SING N N 13 
OPG C4 C5  SING N N 14 
OPG C4 H4  SING N N 15 
OPG O4 HO4 SING N N 16 
OPG C5 O8  SING N N 17 
OPG C5 C7  SING N N 18 
OPG C5 C6  SING N N 19 
OPG O8 C6  SING N N 20 
OPG C7 O7  SING N N 21 
OPG C7 H71 SING N N 22 
OPG C7 H72 SING N N 23 
OPG C6 H6  SING N N 24 
OPG O7 HO7 SING N N 25 
# 
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 
OPG SMILES           ACDLabs              10.04 OCC12OC2CC(O)C(O)C1O                                                                   
OPG InChI            InChI                1.02b InChI=1/C7H12O5/c8-2-7-4(12-7)1-3(9)5(10)6(7)11/h3-6,8-11H,1-2H2/t3-,4+,5+,6-,7+/m0/s1 
OPG InChIKey         InChI                1.02b BDIDRHMZXLEMIZ-CXNFULCWBJ                                                              
OPG SMILES_CANONICAL CACTVS               3.341 OC[C@@]12O[C@@H]1C[C@H](O)[C@@H](O)[C@@H]2O                                            
OPG SMILES           CACTVS               3.341 OC[C]12O[CH]1C[CH](O)[CH](O)[CH]2O                                                     
OPG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H]([C@H]([C@@H]([C@]2([C@@H]1O2)CO)O)O)O                                         
OPG SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(C2(C1O2)CO)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 
OPG "SYSTEMATIC NAME" ACDLabs              10.04 (1S,2S,3R,4S,6R)-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol 
OPG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1S,2S,3R,4S,6R)-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol 
# 
