data_MNM
# 
_chem_comp.id                                    MNM 
_chem_comp.name                                  (2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE 
_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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-31 
_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                     MNM 
_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        2ALW 
_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 
MNM C1   C1   C 0 1 N N S 32.387 66.333 7.848 -1.376 0.503  -0.501 C1   MNM 1  
MNM C2   C2   C 0 1 N N S 32.113 65.728 9.244 -1.590 -0.993 -0.261 C2   MNM 2  
MNM C3   C3   C 0 1 N N R 31.204 66.161 6.915 -0.088 0.948  0.199  C3   MNM 3  
MNM O4   O4   O 0 1 N N N 33.541 65.834 7.166 -2.485 1.235  0.027  O4   MNM 4  
MNM O5   O5   O 0 1 N N N 33.243 65.056 9.737 -1.667 -1.241 1.144  O5   MNM 5  
MNM N6   N6   N 0 1 N N N 30.958 64.811 9.138 -0.471 -1.751 -0.829 N6   MNM 6  
MNM O7   O7   O 0 1 N N N 31.388 67.114 5.869 0.173  2.319  -0.107 O7   MNM 7  
MNM C8   C8   C 0 1 N N R 29.827 66.472 7.544 1.072  0.078  -0.296 C8   MNM 8  
MNM C9   C9   C 0 1 N N N 28.629 66.350 6.598 2.343  0.435  0.477  C9   MNM 9  
MNM C10  C10  C 0 1 N N N 29.694 65.414 8.652 0.730  -1.395 -0.066 C10  MNM 10 
MNM O11  O11  O 0 1 N N N 27.420 66.564 7.315 3.448  -0.295 -0.061 O11  MNM 11 
MNM HC1  HC1  H 0 1 N N N 32.574 67.391 8.082 -1.292 0.692  -1.572 HC1  MNM 12 
MNM HC2  HC2  H 0 1 N N N 31.884 66.535 9.955 -2.519 -1.307 -0.736 HC2  MNM 13 
MNM HC3  HC3  H 0 1 N N N 31.185 65.106 6.604 -0.199 0.829  1.276  HC3  MNM 14 
MNM HO4  HO4  H 0 1 N N N 33.341 65.723 6.244 -3.273 0.922  -0.438 HO4  MNM 15 
MNM HO5  HO5  H 0 1 N N N 33.856 64.904 9.028 -1.806 -2.191 1.253  HO5  MNM 16 
MNM HN6  HN6  H 0 1 N N N 31.210 64.087 8.496 -0.656 -2.725 -0.642 HN6  MNM 17 
MNM HO7  HO7  H 0 1 N N N 31.429 67.988 6.240 -0.585 2.827  0.215  HO7  MNM 18 
MNM HC8  HC8  H 0 1 N N N 29.803 67.521 7.873 1.231  0.254  -1.360 HC8  MNM 19 
MNM HC91 1HC9 H 0 0 N N N 28.616 65.341 6.160 2.214  0.176  1.528  HC91 MNM 20 
MNM HC92 2HC9 H 0 0 N N N 28.717 67.103 5.801 2.535  1.504  0.387  HC92 MNM 21 
MNM H1   H1   H 0 1 N N N 29.264 65.941 9.517 1.564  -2.016 -0.393 H1   MNM 22 
MNM H10  H10  H 0 1 N N N 29.076 64.597 8.251 0.548  -1.564 0.995  H10  MNM 23 
MNM H11  H11  H 0 1 N N N 27.607 66.612 8.245 4.227  -0.042 0.452  H11  MNM 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 
MNM C1  C2   SING N N 1  
MNM C1  C3   SING N N 2  
MNM C1  O4   SING N N 3  
MNM C1  HC1  SING N N 4  
MNM C2  O5   SING N N 5  
MNM C2  N6   SING N N 6  
MNM C2  HC2  SING N N 7  
MNM C3  O7   SING N N 8  
MNM C3  C8   SING N N 9  
MNM C3  HC3  SING N N 10 
MNM O4  HO4  SING N N 11 
MNM O5  HO5  SING N N 12 
MNM N6  C10  SING N N 13 
MNM N6  HN6  SING N N 14 
MNM O7  HO7  SING N N 15 
MNM C8  C9   SING N N 16 
MNM C8  C10  SING N N 17 
MNM C8  HC8  SING N N 18 
MNM C9  O11  SING N N 19 
MNM C9  HC91 SING N N 20 
MNM C9  HC92 SING N N 21 
MNM C10 H1   SING N N 22 
MNM C10 H10  SING N N 23 
MNM O11 H11  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 
MNM SMILES           ACDLabs              10.04 OC1C(CNC(O)C1O)CO                                                           
MNM 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 
MNM InChIKey         InChI                1.02b BHOYFRIRWXBNHP-ZXXMMSQZBS                                                   
MNM SMILES_CANONICAL CACTVS               3.341 OC[C@H]1CN[C@@H](O)[C@@H](O)[C@@H]1O                                        
MNM SMILES           CACTVS               3.341 OC[CH]1CN[CH](O)[CH](O)[CH]1O                                               
MNM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H]([C@H]([C@@H]([C@@H](N1)O)O)O)CO                                    
MNM 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 
MNM "SYSTEMATIC NAME" ACDLabs              10.04 (2S,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol 
MNM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol 
# 
