data_FHN
# 
_chem_comp.id                                    FHN 
_chem_comp.name                                  "(2S,3R,5R,6S)-3,4,5-TRIHYDROXY-2,6-BIS(HYDROXYMETHYL)PIPERIDINIUM" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H16 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2009-10-20 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        194.206 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FHN 
_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        2WVT 
_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 
FHN O2   O2   O 0 1 N N N -34.102 10.902 -32.229 2.671  0.985  0.632  O2   FHN 1  
FHN C2   C2   C 0 1 N N R -33.422 9.722  -31.886 1.269  0.708  0.655  C2   FHN 2  
FHN C3   C3   C 0 1 N N N -31.925 9.991  -31.713 0.620  1.250  -0.622 C3   FHN 3  
FHN O3   O3   O 0 1 N N N -31.413 10.599 -32.926 0.759  2.672  -0.661 O3   FHN 4  
FHN C4   C4   C 0 1 N N R -31.220 8.707  -31.390 -0.866 0.880  -0.624 C4   FHN 5  
FHN O4   O4   O 0 1 N N N -31.370 7.771  -32.470 -1.516 1.511  0.481  O4   FHN 6  
FHN C5   C5   C 0 1 N N S -31.804 8.092  -30.111 -1.008 -0.638 -0.501 C5   FHN 7  
FHN C7   C7   C 0 1 N N N -31.134 6.747  -29.771 -2.491 -1.013 -0.503 C7   FHN 8  
FHN O7   O7   O 0 1 N N N -31.757 6.334  -28.558 -3.166 -0.292 0.529  O7   FHN 9  
FHN N    N    N 1 1 N N N -33.237 7.882  -30.236 -0.391 -1.092 0.751  N    FHN 10 
FHN C1   C1   C 0 1 N N S -34.015 9.099  -30.602 1.048  -0.804 0.730  C1   FHN 11 
FHN C6   C6   C 0 1 N N N -34.180 10.061 -29.411 1.683  -1.473 -0.490 C6   FHN 12 
FHN O6   O6   O 0 1 N N N -34.825 9.301  -28.361 1.513  -2.889 -0.400 O6   FHN 13 
FHN H2   H2   H 0 1 N N N -34.256 11.418 -31.447 2.885  1.926  0.581  H2   FHN 14 
FHN HA   HA   H 0 1 N N N -33.551 9.002  -32.708 0.818  1.186  1.524  HA   FHN 15 
FHN H3   H3   H 0 1 N N N -31.749 10.687 -30.879 1.108  0.812  -1.493 H3   FHN 16 
FHN H1   H1   H 0 1 N N N -35.052 8.825  -30.846 1.509  -1.194 1.638  H1   FHN 17 
FHN HB   HB   H 0 1 N N N -31.301 11.533 -32.790 0.369  3.083  -1.445 HB   FHN 18 
FHN H4   H4   H 0 1 N N N -30.152 8.926  -31.241 -1.323 1.215  -1.555 H4   FHN 19 
FHN HC   HC   H 0 1 N N N -31.403 8.241  -33.295 -1.463 2.477  0.470  HC   FHN 20 
FHN H5   H5   H 0 1 N N N -31.606 8.808  -29.300 -0.511 -1.119 -1.344 H5   FHN 21 
FHN H71C H71C H 0 0 N N N -31.295 6.010  -30.571 -2.929 -0.760 -1.469 H71C FHN 22 
FHN H72C H72C H 0 0 N N N -30.043 6.840  -29.667 -2.596 -2.084 -0.327 H72C FHN 23 
FHN HN1  HN1  H 0 1 N N N -33.384 7.199  -30.952 -0.818 -0.610 1.528  HN1  FHN 24 
FHN HN2  HN2  H 0 1 N N N -33.563 7.595  -29.335 -0.533 -2.085 0.855  HN2  FHN 25 
FHN H7   H7   H 0 1 N N N -31.099 6.242  -27.879 -4.113 -0.481 0.587  H7   FHN 26 
FHN H61C H61C H 0 0 N N N -33.200 10.430 -29.074 1.202  -1.107 -1.397 H61C FHN 27 
FHN H62C H62C H 0 0 N N N -34.777 10.941 -29.690 2.747  -1.237 -0.522 H62C FHN 28 
FHN H6   H6   H 0 1 N N N -34.966 8.409  -28.656 1.892  -3.379 -1.142 H6   FHN 29 
# 
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 
FHN O2 C2   SING N N 1  
FHN C2 C3   SING N N 2  
FHN C2 C1   SING N N 3  
FHN C3 O3   SING N N 4  
FHN C3 C4   SING N N 5  
FHN C4 O4   SING N N 6  
FHN C4 C5   SING N N 7  
FHN C5 C7   SING N N 8  
FHN C5 N    SING N N 9  
FHN C7 O7   SING N N 10 
FHN N  C1   SING N N 11 
FHN C1 C6   SING N N 12 
FHN C6 O6   SING N N 13 
FHN O2 H2   SING N N 14 
FHN C2 HA   SING N N 15 
FHN C3 H3   SING N N 16 
FHN C1 H1   SING N N 17 
FHN O3 HB   SING N N 18 
FHN C4 H4   SING N N 19 
FHN O4 HC   SING N N 20 
FHN C5 H5   SING N N 21 
FHN C7 H71C SING N N 22 
FHN C7 H72C SING N N 23 
FHN N  HN1  SING N N 24 
FHN N  HN2  SING N N 25 
FHN O7 H7   SING N N 26 
FHN C6 H61C SING N N 27 
FHN C6 H62C SING N N 28 
FHN O6 H6   SING N N 29 
# 
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 
FHN SMILES           ACDLabs              10.04 "OC1C(CO)[NH2+]C(C(O)C1O)CO"                                                             
FHN SMILES_CANONICAL CACTVS               3.352 "OC[C@@H]1[NH2+][C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O"                                     
FHN SMILES           CACTVS               3.352 "OC[CH]1[NH2+][CH](CO)[CH](O)[CH](O)[CH]1O"                                              
FHN SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C([C@H]1[C@H](C([C@@H]([C@@H]([NH2+]1)CO)O)O)O)O"                                       
FHN SMILES           "OpenEye OEToolkits" 1.6.1 "C(C1C(C(C(C([NH2+]1)CO)O)O)O)O"                                                         
FHN InChI            InChI                1.03  "InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/p+1/t3-,4-,5+,6+/m0/s1" 
FHN InChIKey         InChI                1.03  CLVUFWXGNIFGNC-UNTFVMJOSA-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 
FHN "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,3R,5R,6S)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidinium" 
FHN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,3R,5R,6S)-2,6-bis(hydroxymethyl)piperidin-1-ium-3,4,5-triol"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FHN "Create component"  2009-10-20 EBI  
FHN "Modify descriptor" 2011-06-04 RCSB 
# 
