data_IFM
# 
_chem_comp.id                                    IFM 
_chem_comp.name                                  5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-02-09 
_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                        147.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IFM 
_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        1OCN 
_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 
IFM O4   O4   O 0 1 N N N 8.554  -8.418 10.574 2.137  -0.296 -0.352 O4   IFM 1  
IFM C4   C4   C 0 1 N N R 9.733  -7.636 10.353 0.806  0.223  -0.369 C4   IFM 2  
IFM C3   C3   C 0 1 N N R 10.808 -8.362 11.122 0.076  -0.278 -1.619 C3   IFM 3  
IFM O3   O3   O 0 1 N N N 10.766 -7.827 12.431 0.710  0.245  -2.787 O3   IFM 4  
IFM C2   C2   C 0 1 N N N 12.159 -8.175 10.497 -1.379 0.189  -1.574 C2   IFM 5  
IFM N    N    N 0 1 N N N 12.142 -8.821 9.159  -2.045 -0.371 -0.394 N    IFM 6  
IFM C1   C1   C 0 1 N N N 10.996 -8.487 8.317  -1.404 0.214  0.788  C1   IFM 7  
IFM C5   C5   C 0 1 N N R 9.960  -7.503 8.843  0.049  -0.252 0.873  C5   IFM 8  
IFM C6   C6   C 0 1 N N N 10.306 -6.087 8.366  0.702  0.335  2.126  C6   IFM 9  
IFM O6   O6   O 0 1 N N N 11.336 -5.557 9.132  -0.006 -0.108 3.285  O6   IFM 10 
IFM H4   H4   H 0 1 N N N 8.783  -9.380 10.531 2.573  0.022  -1.155 H4   IFM 11 
IFM HA   HA   H 0 1 N N N 9.691  -6.596 10.708 0.840  1.313  -0.379 HA   IFM 12 
IFM H3   H3   H 0 1 N N N 10.634 -9.448 11.123 0.107  -1.367 -1.645 H3   IFM 13 
IFM HB   HB   H 0 1 N N N 9.823  -7.713 12.711 0.218  -0.092 -3.548 HB   IFM 14 
IFM H2C1 1H2C H 0 0 N N N 12.375 -7.102 10.390 -1.895 -0.143 -2.474 H2C1 IFM 15 
IFM H2C2 2H2C H 0 0 N N N 12.937 -8.628 11.129 -1.408 1.278  -1.523 H2C2 IFM 16 
IFM H    H    H 0 1 N N N 12.997 -8.539 8.659  -2.995 -0.031 -0.408 H    IFM 17 
IFM H1C1 1H1C H 0 0 N N N 10.468 -9.428 8.102  -1.940 -0.101 1.683  H1C1 IFM 18 
IFM H1C2 2H1C H 0 0 N N N 11.442 -7.968 7.456  -1.432 1.301  0.714  H1C2 IFM 19 
IFM H5   H5   H 0 1 N N N 8.976  -7.750 8.417  0.080  -1.341 0.923  H5   IFM 20 
IFM H6C1 1H6C H 0 0 N N N 10.621 -6.126 7.313  0.671  1.423  2.075  H6C1 IFM 21 
IFM H6C2 2H6C H 0 0 N N N 9.417  -5.448 8.471  1.739  0.003  2.185  H6C2 IFM 22 
IFM H6   H6   H 0 1 N N N 11.867 -6.293 9.527  0.436  0.284  4.050  H6   IFM 23 
# 
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 
IFM O4 C4   SING N N 1  
IFM O4 H4   SING N N 2  
IFM C4 C3   SING N N 3  
IFM C4 C5   SING N N 4  
IFM C4 HA   SING N N 5  
IFM C3 O3   SING N N 6  
IFM C3 C2   SING N N 7  
IFM C3 H3   SING N N 8  
IFM O3 HB   SING N N 9  
IFM C2 N    SING N N 10 
IFM C2 H2C1 SING N N 11 
IFM C2 H2C2 SING N N 12 
IFM N  C1   SING N N 13 
IFM N  H    SING N N 14 
IFM C1 C5   SING N N 15 
IFM C1 H1C1 SING N N 16 
IFM C1 H1C2 SING N N 17 
IFM C5 C6   SING N N 18 
IFM C5 H5   SING N N 19 
IFM C6 O6   SING N N 20 
IFM C6 H6C1 SING N N 21 
IFM C6 H6C2 SING N N 22 
IFM O6 H6   SING N N 23 
# 
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 
IFM SMILES           ACDLabs              10.04 OC1C(CO)CNCC1O                                                        
IFM InChI            InChI                1.02b InChI=1/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1 
IFM InChIKey         InChI                1.02b QPYJXFZUIJOGNX-HSUXUTPPBR                                             
IFM SMILES_CANONICAL CACTVS               3.341 OC[C@H]1CNC[C@@H](O)[C@@H]1O                                          
IFM SMILES           CACTVS               3.341 OC[CH]1CNC[CH](O)[CH]1O                                               
IFM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H]([C@H]([C@@H](CN1)O)O)CO                                      
IFM SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(CN1)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 
IFM "SYSTEMATIC NAME" ACDLabs              10.04 (3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol 
IFM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol 
# 
