data_NOZ
# 
_chem_comp.id                                    NOZ 
_chem_comp.name                                  (2S,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_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                     2008-01-08 
_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                        163.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NOZ 
_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        2VL4 
_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 
NOZ O4   O4   O 0 1 N N N 27.318 49.558 0.099  -0.205 2.299  0.066  O4   NOZ 1  
NOZ C4   C4   C 0 1 N N R 27.621 48.383 -0.671 0.075  0.924  -0.206 C4   NOZ 2  
NOZ C3   C3   C 0 1 N N S 27.942 47.199 0.266  1.358  0.510  0.521  C3   NOZ 3  
NOZ O3   O3   O 0 1 N N N 29.365 47.081 0.415  2.457  1.276  0.023  O3   NOZ 4  
NOZ C2   C2   C 0 1 N N S 27.340 45.888 -0.266 1.619  -0.978 0.276  C2   NOZ 5  
NOZ N    N    N 0 1 N N N 27.445 45.779 -1.716 0.481  -1.764 0.769  N    NOZ 6  
NOZ C7   C7   C 0 1 N N N 26.973 46.888 -2.559 -0.753 -1.417 0.052  C7   NOZ 7  
NOZ C5   C5   C 0 1 N N R 26.503 48.075 -1.706 -1.086 0.058  0.290  C5   NOZ 8  
NOZ C6   C6   C 0 1 N N N 26.115 49.300 -2.575 -2.359 0.424  -0.474 C6   NOZ 9  
NOZ O6   O6   O 0 1 N N N 27.212 49.705 -3.389 -3.465 -0.301 0.068  O6   NOZ 10 
NOZ O2   O2   O 0 1 N N N 27.969 44.713 0.231  1.786  -1.208 -1.124 O2   NOZ 11 
NOZ H4   H4   H 0 1 N N N 27.251 49.326 1.018  0.492  2.906  -0.218 H4   NOZ 12 
NOZ HA   HA   H 0 1 N N N 28.526 48.568 -1.269 0.203  0.784  -1.279 HA   NOZ 13 
NOZ H3   H3   H 0 1 N N N 27.488 47.393 1.249  1.244  0.689  1.590  H3   NOZ 14 
NOZ H5   H5   H 0 1 N N N 25.578 47.819 -1.169 -1.238 0.229  1.356  H5   NOZ 15 
NOZ HB   HB   H 0 1 N N N 29.773 47.055 -0.443 3.303  1.066  0.440  HB   NOZ 16 
NOZ H    H    H 0 1 N N N 28.418 45.666 -1.919 0.670  -2.753 0.705  H    NOZ 17 
NOZ H7C1 1H7C H 0 0 N N N 27.798 47.219 -3.206 -0.615 -1.590 -1.015 H7C1 NOZ 18 
NOZ H7C2 2H7C H 0 0 N N N 26.123 46.532 -3.159 -1.572 -2.037 0.417  H7C2 NOZ 19 
NOZ H6C1 1H6C H 0 0 N N N 25.268 49.028 -3.222 -2.545 1.494  -0.379 H6C1 NOZ 20 
NOZ H6C2 2H6C H 0 0 N N N 25.838 50.133 -1.912 -2.238 0.168  -1.526 H6C2 NOZ 21 
NOZ H6   H6   H 0 1 N N N 26.923 49.795 -4.289 -4.308 -0.118 -0.369 H6   NOZ 22 
NOZ H2   H2   H 0 1 N N N 28.109 44.102 -0.483 1.956  -2.132 -1.354 H2   NOZ 23 
NOZ H8   H8   H 0 1 N N N 26.297 45.943 0.079  2.524  -1.279 0.804  H8   NOZ 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 
NOZ O4 C4   SING N N 1  
NOZ C4 C3   SING N N 2  
NOZ C4 C5   SING N N 3  
NOZ C3 O3   SING N N 4  
NOZ C3 C2   SING N N 5  
NOZ C2 N    SING N N 6  
NOZ C2 O2   SING N N 7  
NOZ O2 H2   SING N N 8  
NOZ N  C7   SING N N 9  
NOZ C7 C5   SING N N 10 
NOZ C5 C6   SING N N 11 
NOZ C6 O6   SING N N 12 
NOZ O4 H4   SING N N 13 
NOZ C4 HA   SING N N 14 
NOZ C3 H3   SING N N 15 
NOZ C5 H5   SING N N 16 
NOZ O3 HB   SING N N 17 
NOZ N  H    SING N N 18 
NOZ C7 H7C1 SING N N 19 
NOZ C7 H7C2 SING N N 20 
NOZ C6 H6C1 SING N N 21 
NOZ C6 H6C2 SING N N 22 
NOZ O6 H6   SING N N 23 
NOZ C2 H8   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 
NOZ SMILES           ACDLabs              10.04 OC1C(CNC(O)C1O)CO                                                           
NOZ InChI            InChI                1.02b InChI=1/C6H13NO4/c8-2-3-1-7-6(11)5(10)4(3)9/h3-11H,1-2H2/t3-,4-,5+,6+/m1/s1 
NOZ InChIKey         InChI                1.02b BHOYFRIRWXBNHP-ZXXMMSQZBS                                                   
NOZ SMILES_CANONICAL CACTVS               3.341 OC[C@H]1CN[C@@H](O)[C@@H](O)[C@@H]1O                                        
NOZ SMILES           CACTVS               3.341 OC[CH]1CN[CH](O)[CH](O)[CH]1O                                               
NOZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H]([C@H]([C@@H]([C@@H](N1)O)O)O)CO                                    
NOZ SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(C(N1)O)O)O)CO                                                       
# 
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 
NOZ "SYSTEMATIC NAME" ACDLabs              10.04 (2S,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol 
NOZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol 
# 
