data_XDN
# 
_chem_comp.id                                    XDN 
_chem_comp.name                                  PIPERIDINE-3,4,5-TRIOL 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C5 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "XYLOSE-DERIVED 1-DEOXY-NOJIRIMYCIN" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-16 
_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                        133.146 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XDN 
_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        1FH7 
_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 
XDN C1  C1  C 0 1 N N N 20.560 68.080 35.798 1.425  -0.191 1.131  C1  XDN 1  
XDN C2  C2  C 0 1 N N S 20.213 68.811 37.019 -0.028 0.271  1.242  C2  XDN 2  
XDN O2  O2  O 0 1 N N N 21.155 69.740 37.421 -0.612 -0.267 2.430  O2  XDN 3  
XDN C3  C3  C 0 1 N N S 19.732 67.920 38.195 -0.809 -0.221 0.019  C3  XDN 4  
XDN O3  O3  O 0 1 N N N 19.113 68.708 39.201 -2.142 0.294  0.059  O3  XDN 5  
XDN C4  C4  C 0 1 N N R 18.704 66.900 37.670 -0.107 0.270  -1.249 C4  XDN 6  
XDN O4  O4  O 0 1 N N N 18.429 65.956 38.696 -0.763 -0.268 -2.399 O4  XDN 7  
XDN C5  C5  C 0 1 N N N 19.303 66.160 36.441 1.351  -0.192 -1.230 C5  XDN 8  
XDN N5  N5  N 0 1 N N N 19.674 67.109 35.404 2.039  0.383  -0.069 N5  XDN 9  
XDN H11 1H1 H 0 1 N N N 20.729 68.798 34.962 1.977  0.135  2.012  H11 XDN 10 
XDN H12 2H1 H 0 1 N N N 21.580 67.642 35.896 1.455  -1.279 1.068  H12 XDN 11 
XDN H2  H2  H 0 1 N N N 19.320 69.400 36.703 -0.062 1.360  1.281  H2  XDN 12 
XDN HO2 HO2 H 0 1 N N N 20.930 70.214 38.212 -0.090 0.064  3.173  HO2 XDN 13 
XDN H3  H3  H 0 1 N N N 20.616 67.399 38.630 -0.839 -1.310 0.021  H3  XDN 14 
XDN HO3 HO3 H 0 1 N N N 18.818 68.162 39.920 -2.546 -0.039 0.871  HO3 XDN 15 
XDN H4  H4  H 0 1 N N N 17.765 67.422 37.372 -0.143 1.359  -1.286 H4  XDN 16 
XDN HO4 HO4 H 0 1 N N N 17.795 65.326 38.372 -0.287 0.063  -3.173 HO4 XDN 17 
XDN H51 1H5 H 0 1 N N N 20.158 65.505 36.728 1.847  0.134  -2.144 H51 XDN 18 
XDN H52 2H5 H 0 1 N N N 18.613 65.373 36.054 1.385  -1.279 -1.168 H52 XDN 19 
XDN HN5 HN5 H 0 1 N N N 20.032 66.615 34.586 2.989  0.046  -0.099 HN5 XDN 20 
# 
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 
XDN C1 C2  SING N N 1  
XDN C1 N5  SING N N 2  
XDN C1 H11 SING N N 3  
XDN C1 H12 SING N N 4  
XDN C2 O2  SING N N 5  
XDN C2 C3  SING N N 6  
XDN C2 H2  SING N N 7  
XDN O2 HO2 SING N N 8  
XDN C3 O3  SING N N 9  
XDN C3 C4  SING N N 10 
XDN C3 H3  SING N N 11 
XDN O3 HO3 SING N N 12 
XDN C4 O4  SING N N 13 
XDN C4 C5  SING N N 14 
XDN C4 H4  SING N N 15 
XDN O4 HO4 SING N N 16 
XDN C5 N5  SING N N 17 
XDN C5 H51 SING N N 18 
XDN C5 H52 SING N N 19 
XDN N5 HN5 SING N N 20 
# 
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 
XDN SMILES           ACDLabs              10.04 OC1CNCC(O)C1O                                               
XDN InChI            InChI                1.02b InChI=1/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/t3-,4+,5+ 
XDN InChIKey         InChI                1.02b RMCNETIHECSPMZ-SCDXWVJYBI                                   
XDN SMILES_CANONICAL CACTVS               3.341 O[C@H]1CNC[C@@H](O)[C@@H]1O                                 
XDN SMILES           CACTVS               3.341 O[CH]1CNC[CH](O)[CH]1O                                      
XDN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H](C([C@@H](CN1)O)O)O                                 
XDN SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(CN1)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 
XDN "SYSTEMATIC NAME" ACDLabs              10.04 (3R,4r,5S)-piperidine-3,4,5-triol 
XDN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R,5S)-piperidine-3,4,5-triol    
# 
