data_15A
# 
_chem_comp.id                                    15A 
_chem_comp.name                                  (2Z,3R,4S,5R,6R)-2-[(2-aminoethyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-triol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C8 H17 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        219.238 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     15A 
_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        2VQT 
_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 
15A O6   O6   O 0 1 N N N 26.887 49.736 -3.553 0.019  3.423  0.103  O6   15A 1  
15A C6   C6   C 0 1 N N N 25.994 49.652 -2.591 -1.046 2.552  0.491  C6   15A 2  
15A C5   C5   C 0 1 N N R 26.351 48.422 -1.719 -0.893 1.209  -0.224 C5   15A 3  
15A C4   C4   C 0 1 N N R 27.527 48.578 -0.710 -2.098 0.318  0.093  C4   15A 4  
15A O4   O4   O 0 1 N N N 27.229 49.537 0.207  -3.286 0.922  -0.423 O4   15A 5  
15A C3   C3   C 0 1 N N S 27.977 47.233 -0.040 -1.903 -1.056 -0.554 C3   15A 6  
15A O3   O3   O 0 1 N N N 29.289 47.118 0.084  -3.049 -1.870 -0.301 O3   15A 7  
15A C2   C2   C 0 1 N N R 27.420 45.967 -0.778 -0.658 -1.724 0.042  C2   15A 8  
15A O2   O2   O 0 1 N N N 28.027 44.783 -0.491 -0.873 -1.988 1.430  O2   15A 9  
15A N5   N5   N 0 1 N N N 26.586 47.331 -2.592 0.329  0.537  0.244  N5   15A 10 
15A C1   C1   C 0 1 N N N 27.315 46.242 -2.269 0.515  -0.781 -0.122 C1   15A 11 
15A N1   N1   N 0 1 N N N 27.899 45.426 -3.168 1.649  -1.195 -0.587 N1   15A 12 
15A C7   C7   C 0 1 N N N 28.131 45.710 -4.547 2.766  -0.259 -0.734 C7   15A 13 
15A C8   C8   C 0 1 N N N 29.321 46.651 -4.911 3.899  -0.664 0.212  C8   15A 14 
15A N2   N2   N 0 1 N N N 30.601 45.958 -4.672 5.019  0.275  0.064  N2   15A 15 
15A H6   H6   H 0 1 N N N 26.446 49.756 -4.394 -0.015 4.295  0.519  H6   15A 16 
15A H6C1 1H6C H 0 0 N N N 26.012 50.566 -1.979 -1.012 2.395  1.570  H6C1 15A 17 
15A H6C2 2H6C H 0 0 N N N 24.984 49.542 -3.014 -2.001 3.002  0.220  H6C2 15A 18 
15A H5   H5   H 0 1 N N N 25.488 48.267 -1.055 -0.833 1.373  -1.300 H5   15A 19 
15A H4   H4   H 0 1 N N N 28.405 48.900 -1.289 -2.189 0.201  1.173  H4   15A 20 
15A HA   HA   H 0 1 N N N 26.185 47.370 -3.507 0.981  1.003  0.790  HA   15A 21 
15A HB   HB   H 0 1 N N N 27.160 49.142 1.068  -4.090 0.412  -0.258 HB   15A 22 
15A H3   H3   H 0 1 N N N 27.539 47.279 0.968  -1.772 -0.936 -1.630 H3   15A 23 
15A HC   HC   H 0 1 N N N 29.688 47.090 -0.778 -2.994 -2.757 -0.683 HC   15A 24 
15A H2   H2   H 0 1 N N N 26.413 45.804 -0.366 -0.456 -2.657 -0.483 H2   15A 25 
15A HD   HD   H 0 1 N N N 28.168 44.296 -1.294 -0.123 -2.411 1.870  HD   15A 26 
15A H7C1 1H7C H 0 0 N N N 28.327 44.746 -5.040 3.126  -0.282 -1.762 H7C1 15A 27 
15A H7C2 2H7C H 0 0 N N N 27.233 46.254 -4.876 2.430  0.749  -0.488 H7C2 15A 28 
15A H8C1 1H8C H 0 0 N N N 29.252 46.932 -5.972 3.539  -0.641 1.240  H8C1 15A 29 
15A H8C2 2H8C H 0 0 N N N 29.275 47.553 -4.283 4.234  -1.671 -0.034 H8C2 15A 30 
15A H2N1 1H2N H 0 0 N N N 31.064 45.801 -5.545 5.780  0.029  0.679  H2N1 15A 31 
15A H2N2 2H2N H 0 0 N N N 31.181 46.522 -4.084 5.329  0.320  -0.895 H2N2 15A 32 
# 
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 
15A O6 C6   SING N N 1  
15A C6 C5   SING N N 2  
15A C5 C4   SING N N 3  
15A C5 N5   SING N N 4  
15A C4 O4   SING N N 5  
15A C4 C3   SING N N 6  
15A C3 O3   SING N N 7  
15A C3 C2   SING N N 8  
15A C2 O2   SING N N 9  
15A C2 C1   SING N N 10 
15A N5 C1   SING N N 11 
15A C1 N1   DOUB N N 12 
15A N1 C7   SING N N 13 
15A C7 C8   SING N N 14 
15A C8 N2   SING N N 15 
15A O6 H6   SING N N 16 
15A C6 H6C1 SING N N 17 
15A C6 H6C2 SING N N 18 
15A C5 H5   SING N N 19 
15A C4 H4   SING N N 20 
15A N5 HA   SING N N 21 
15A O4 HB   SING N N 22 
15A C3 H3   SING N N 23 
15A O3 HC   SING N N 24 
15A C2 H2   SING N N 25 
15A O2 HD   SING N N 26 
15A C7 H7C1 SING N N 27 
15A C7 H7C2 SING N N 28 
15A C8 H8C1 SING N N 29 
15A C8 H8C2 SING N N 30 
15A N2 H2N1 SING N N 31 
15A N2 H2N2 SING N N 32 
# 
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 
15A SMILES           ACDLabs              10.04 OC1C(O)C(O)C(=N/CCN)/NC1CO                                                                                              
15A InChI            InChI                1.02b InChI=1/C8H17N3O4/c9-1-2-10-8-7(15)6(14)5(13)4(3-12)11-8/h4-7,12-15H,1-3,9H2,(H,10,11)/t4-,5-,6+,7+/m1/s1/f/h11H/b10-8- 
15A InChIKey         InChI                1.02b ZLIQDFHJGBHZAQ-JTRJSVMBDV                                                                                               
15A SMILES_CANONICAL CACTVS               3.341 NCCN=C1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O                                                                              
15A SMILES           CACTVS               3.341 NCCN=C1N[CH](CO)[CH](O)[CH](O)[CH]1O                                                                                    
15A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C/N=C\1/[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O)N                                                                        
15A SMILES           "OpenEye OEToolkits" 1.5.0 C(CN=C1C(C(C(C(N1)CO)O)O)O)N                                                                                            
# 
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 
15A "SYSTEMATIC NAME" ACDLabs              10.04 (2Z,3R,4S,5R,6R)-2-[(2-aminoethyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-triol 
15A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2Z,3R,4S,5R,6R)-2-(2-aminoethylimino)-6-(hydroxymethyl)piperidine-3,4,5-triol   
# 
