data_DDM
# 
_chem_comp.id                                    DDM 
_chem_comp.name                                  2-HYDROXYMETHYL-PIPERIDINE-3,4,5-TRIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1,5-DIDEOXY-1,5-IMINO-D-MANNITOL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-01-17 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      DMJ 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        163.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DDM 
_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        1HXK 
_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 
DDM C2   C2   C 0 1 N N R 32.699 66.541 9.305  -1.003 -0.293 -1.609 C2   DDM 1  
DDM C3   C3   C 0 1 N N R 32.749 66.893 7.756  0.495  -0.518 -1.383 C3   DDM 2  
DDM C1   C1   C 0 1 N N N 31.409 66.984 9.957  -1.772 -0.747 -0.366 C1   DDM 3  
DDM C4   C4   C 0 1 N N R 31.461 66.535 7.013  0.919  0.209  -0.104 C4   DDM 4  
DDM C5   C5   C 0 1 N N R 30.295 67.180 7.679  0.050  -0.270 1.059  C5   DDM 5  
DDM C6   C6   C 0 1 N N N 28.946 66.861 7.032  0.495  0.425  2.347  C6   DDM 6  
DDM O2   O2   O 0 1 N N N 32.920 65.154 9.536  -1.248 1.094  -1.842 O2   DDM 7  
DDM O3   O3   O 0 1 N N N 33.827 66.210 7.124  1.229  -0.003 -2.496 O3   DDM 8  
DDM O4   O4   O 0 1 N N N 31.528 66.967 5.650  2.291  -0.075 0.174  O4   DDM 9  
DDM N5   N5   N 0 1 N N N 30.188 66.756 9.110  -1.355 0.049  0.792  N5   DDM 10 
DDM O6   O6   O 0 1 N N N 27.787 66.963 7.836  -0.313 -0.025 3.435  O6   DDM 11 
DDM HC2  HC2  H 0 1 N N N 33.529 67.114 9.779  -1.332 -0.872 -2.472 HC2  DDM 12 
DDM HC3  HC3  H 0 1 N N N 32.886 67.998 7.702  0.692  -1.585 -1.279 HC3  DDM 13 
DDM HC11 1HC1 H 0 0 N N N 31.288 66.502 10.955 -1.565 -1.800 -0.176 HC11 DDM 14 
DDM HC12 2HC1 H 0 0 N N N 31.474 68.052 10.270 -2.841 -0.613 -0.533 HC12 DDM 15 
DDM HC4  HC4  H 0 1 N N N 31.339 65.426 7.035  0.790  1.283  -0.237 HC4  DDM 16 
DDM HC5  HC5  H 0 1 N N N 30.496 68.271 7.577  0.161  -1.349 1.173  HC5  DDM 17 
DDM HC61 1HC6 H 0 0 N N N 28.817 67.492 6.122  0.384  1.503  2.234  HC61 DDM 18 
DDM HC62 2HC6 H 0 0 N N N 28.988 65.843 6.578  1.539  0.186  2.547  HC62 DDM 19 
DDM HO2  HO2  H 0 1 N N N 32.890 64.943 10.461 -2.201 1.191  -1.975 HO2  DDM 20 
DDM HO3  HO3  H 0 1 N N N 33.856 66.420 6.198  0.924  -0.482 -3.278 HO3  DDM 21 
DDM HO4  HO4  H 0 1 N N N 30.728 66.744 5.188  2.802  0.238  -0.583 HO4  DDM 22 
DDM HN5  HN5  H 0 1 N N N 29.378 67.199 9.543  -1.885 -0.289 1.582  HN5  DDM 23 
DDM HO6  HO6  H 0 1 N N N 26.949 66.764 7.434  -0.001 0.436  4.225  HO6  DDM 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 
DDM C2 C3   SING N N 1  
DDM C2 C1   SING N N 2  
DDM C2 O2   SING N N 3  
DDM C2 HC2  SING N N 4  
DDM C3 C4   SING N N 5  
DDM C3 O3   SING N N 6  
DDM C3 HC3  SING N N 7  
DDM C1 N5   SING N N 8  
DDM C1 HC11 SING N N 9  
DDM C1 HC12 SING N N 10 
DDM C4 C5   SING N N 11 
DDM C4 O4   SING N N 12 
DDM C4 HC4  SING N N 13 
DDM C5 C6   SING N N 14 
DDM C5 N5   SING N N 15 
DDM C5 HC5  SING N N 16 
DDM C6 O6   SING N N 17 
DDM C6 HC61 SING N N 18 
DDM C6 HC62 SING N N 19 
DDM O2 HO2  SING N N 20 
DDM O3 HO3  SING N N 21 
DDM O4 HO4  SING N N 22 
DDM N5 HN5  SING N N 23 
DDM O6 HO6  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 
DDM SMILES           ACDLabs              10.04 OC1C(NCC(O)C1O)CO                                                           
DDM InChI            InChI                1.02b InChI=1/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1 
DDM InChIKey         InChI                1.02b LXBIFEVIBLOUGU-KVTDHHQDBN                                                   
DDM SMILES_CANONICAL CACTVS               3.341 OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O                                        
DDM SMILES           CACTVS               3.341 OC[CH]1NC[CH](O)[CH](O)[CH]1O                                               
DDM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O                                      
DDM SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(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 
DDM "SYSTEMATIC NAME" ACDLabs              10.04 (2R,3R,4R,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol 
DDM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4R,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol 
# 
