data_DQQ
# 
_chem_comp.id                                    DQQ 
_chem_comp.name                                  2,5-DIDEOXY-2,5-IMINO-D-MANNITOL 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H13 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-29 
_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                        163.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DQQ 
_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                  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 
DQQ N1  N1  N 0 1 N N N 7.524 69.233 -4.348 -0.001 1.050  0.254  N1  DQQ 1  
DQQ C1  C1  C 0 1 N N R 6.923 68.798 -3.064 1.198  0.198  0.357  C1  DQQ 2  
DQQ C2  C2  C 0 1 N N R 5.554 68.241 -3.437 0.795  -1.221 -0.098 C2  DQQ 3  
DQQ C3  C3  C 0 1 N N R 5.224 69.087 -4.630 -0.746 -1.225 0.104  C3  DQQ 4  
DQQ C4  C4  C 0 1 N N R 6.531 68.958 -5.399 -1.117 0.232  -0.267 C4  DQQ 5  
DQQ C5  C5  C 0 1 N N N 7.776 67.782 -2.334 2.303  0.742  -0.551 C5  DQQ 6  
DQQ C6  C6  C 0 1 N N N 6.683 69.955 -6.508 -2.432 0.637  0.403  C6  DQQ 7  
DQQ O1  O1  O 0 1 N N N 4.615 68.439 -2.403 1.414  -2.217 0.717  O1  DQQ 8  
DQQ O2  O2  O 0 1 N N N 4.116 68.587 -5.358 -1.377 -2.154 -0.780 O2  DQQ 9  
DQQ O3  O3  O 0 1 N N N 9.064 68.293 -2.015 2.744  2.008  -0.057 O3  DQQ 10 
DQQ O4  O4  O 0 1 N N N 7.925 69.763 -7.156 -2.776 1.968  0.013  O4  DQQ 11 
DQQ HN1 HN1 H 0 1 N N N 8.368 68.727 -4.526 0.199  1.748  -0.446 HN1 DQQ 12 
DQQ H1  H1  H 0 1 N N N 6.844 69.636 -2.356 1.546  0.171  1.390  H1  DQQ 13 
DQQ H2  H2  H 0 1 N N N 5.541 67.157 -3.621 1.046  -1.373 -1.148 H2  DQQ 14 
DQQ H3  H3  H 0 1 N N N 4.918 70.118 -4.400 -1.001 -1.441 1.141  H3  DQQ 15 
DQQ H4  H4  H 0 1 N N N 6.617 67.982 -5.899 -1.194 0.341  -1.349 H4  DQQ 16 
DQQ H51 1H5 H 0 1 N N N 7.910 66.913 -2.995 1.915  0.861  -1.563 H51 DQQ 17 
DQQ H52 2H5 H 0 1 N N N 7.267 67.505 -1.399 3.140  0.044  -0.562 H52 DQQ 18 
DQQ H61 1H6 H 0 1 N N N 6.644 70.972 -6.091 -3.222 -0.048 0.095  H61 DQQ 19 
DQQ H62 2H6 H 0 1 N N N 5.868 69.820 -7.234 -2.316 0.594  1.486  H62 DQQ 20 
DQQ HO1 HO1 H 0 1 N N N 5.067 68.484 -1.569 1.062  -3.071 0.431  HO1 DQQ 21 
DQQ HO2 HO2 H 0 1 N N N 3.376 68.475 -4.773 -1.106 -3.038 -0.496 HO2 DQQ 22 
DQQ HO3 HO3 H 0 1 N N N 9.567 68.407 -2.813 3.439  2.315  -0.657 HO3 DQQ 23 
DQQ HO4 HO4 H 0 1 N N N 7.789 69.720 -8.095 -3.608 2.182  0.456  HO4 DQQ 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 
DQQ N1 C1  SING N N 1  
DQQ N1 C4  SING N N 2  
DQQ N1 HN1 SING N N 3  
DQQ C1 C2  SING N N 4  
DQQ C1 C5  SING N N 5  
DQQ C1 H1  SING N N 6  
DQQ C2 C3  SING N N 7  
DQQ C2 O1  SING N N 8  
DQQ C2 H2  SING N N 9  
DQQ C3 C4  SING N N 10 
DQQ C3 O2  SING N N 11 
DQQ C3 H3  SING N N 12 
DQQ C4 C6  SING N N 13 
DQQ C4 H4  SING N N 14 
DQQ C5 O3  SING N N 15 
DQQ C5 H51 SING N N 16 
DQQ C5 H52 SING N N 17 
DQQ C6 O4  SING N N 18 
DQQ C6 H61 SING N N 19 
DQQ C6 H62 SING N N 20 
DQQ O1 HO1 SING N N 21 
DQQ O2 HO2 SING N N 22 
DQQ O3 HO3 SING N N 23 
DQQ O4 HO4 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 
DQQ SMILES           ACDLabs              10.04 OC1C(NC(CO)C1O)CO                                                           
DQQ InChI            InChI                1.02b InChI=1/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1 
DQQ InChIKey         InChI                1.02b PFYHYHZGDNWFIF-KVTDHHQDBR                                                   
DQQ SMILES_CANONICAL CACTVS               3.341 OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O                                         
DQQ SMILES           CACTVS               3.341 OC[CH]1N[CH](CO)[CH](O)[CH]1O                                               
DQQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O                                     
DQQ SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(N1)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 
DQQ "SYSTEMATIC NAME" ACDLabs              10.04 (2R,3R,4R,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol 
DQQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4R,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol 
# 
