data_17B
# 
_chem_comp.id                                    17B 
_chem_comp.name                                  (2Z,3R,4S,5R,6R)-2-[(4-aminobutyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-triol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C10 H21 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-25 
_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                        247.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     17B 
_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        2VR4 
_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 
17B C8   C8   C 0 1 N N N 29.595 46.631 -6.324 -4.272 -0.066 -0.366 C8   17B 1  
17B C2   C2   C 0 1 N N R 27.440 45.871 -0.591 1.524  1.710  0.042  C2   17B 2  
17B C3   C3   C 0 1 N N S 27.881 47.131 0.230  2.776  0.988  -0.468 C3   17B 3  
17B C4   C4   C 0 1 N N R 27.573 48.466 -0.510 2.863  -0.395 0.182  C4   17B 4  
17B C5   C5   C 0 1 N N R 26.447 48.267 -1.574 1.645  -1.229 -0.228 C5   17B 5  
17B C6   C6   C 0 1 N N N 26.000 49.526 -2.336 1.685  -2.581 0.488  C6   17B 6  
17B O2   O2   O 0 1 N N N 28.090 44.622 -0.375 1.649  1.959  1.444  O2   17B 7  
17B O3   O3   O 0 1 N N N 29.277 47.003 0.469  3.937  1.749  -0.127 O3   17B 8  
17B O4   O4   O 0 1 N N N 27.236 49.513 0.404  4.056  -1.051 -0.252 O4   17B 9  
17B N5   N5   N 0 1 N N N 26.871 47.274 -2.508 0.424  -0.504 0.156  N5   17B 10 
17B O6   O6   O 0 1 N N N 27.045 49.915 -3.247 0.613  -3.401 0.018  O6   17B 11 
17B N1   N1   N 0 1 N N N 31.873 46.864 -7.328 -6.598 -0.500 0.264  N1   17B 12 
17B C7   C7   C 0 1 N N N 30.703 47.593 -6.802 -5.451 0.387  0.498  C7   17B 13 
17B C10  C10  C 0 1 N N N 28.331 45.557 -4.391 -1.898 0.405  -0.987 C10  17B 14 
17B C9   C9   C 0 1 N N N 29.514 46.460 -4.800 -3.077 0.858  -0.123 C9   17B 15 
17B N2   N2   N 0 1 N N N 28.172 45.387 -2.950 -0.754 1.289  -0.754 N2   17B 16 
17B C1   C1   C 0 1 N N N 27.515 46.198 -2.125 0.324  0.822  -0.212 C1   17B 17 
17B H8C1 1H8C H 0 0 N N N 28.630 47.030 -6.670 -4.001 -1.088 -0.105 H8C1 17B 18 
17B H8C2 2H8C H 0 0 N N N 29.835 45.641 -6.740 -4.556 -0.023 -1.418 H8C2 17B 19 
17B H7C1 1H7C H 0 0 N N N 30.296 48.230 -7.601 -5.167 0.344  1.550  H7C1 17B 20 
17B H7C2 2H7C H 0 0 N N N 31.032 48.193 -5.940 -5.722 1.409  0.236  H7C2 17B 21 
17B H9C1 1H9C H 0 0 N N N 30.449 46.001 -4.445 -3.348 1.880  -0.384 H9C1 17B 22 
17B H9C2 2H9C H 0 0 N N N 29.363 47.452 -4.349 -2.793 0.815  0.929  H9C2 17B 23 
17B H2   H2   H 0 1 N N N 26.426 45.696 -0.202 1.402  2.654  -0.489 H2   17B 24 
17B H3   H3   H 0 1 N N N 27.312 47.172 1.171  2.717  0.879  -1.551 H3   17B 25 
17B HA   HA   H 0 1 N N N 28.235 44.191 -1.209 0.890  2.414  1.832  HA   17B 26 
17B H4   H4   H 0 1 N N N 28.491 48.772 -1.034 2.881  -0.287 1.266  H4   17B 27 
17B HB   HB   H 0 1 N N N 29.739 46.974 -0.360 3.948  2.640  -0.504 HB   17B 28 
17B H5   H5   H 0 1 N N N 25.559 47.961 -1.002 1.655  -1.386 -1.306 H5   17B 29 
17B HC   HC   H 0 1 N N N 27.161 49.156 1.281  4.869  -0.578 -0.026 HC   17B 30 
17B H6C1 1H6C H 0 0 N N N 25.080 49.311 -2.899 2.636  -3.072 0.282  H6C1 17B 31 
17B H6C2 2H6C H 0 0 N N N 25.803 50.342 -1.625 1.581  -2.427 1.562  H6C2 17B 32 
17B H6   H6   H 0 1 N N N 26.687 50.001 -4.123 0.577  -4.275 0.429  H6   17B 33 
17B H1N1 1H1N H 0 0 N N N 31.751 46.699 -8.307 -6.353 -1.463 0.438  H1N1 17B 34 
17B H1N2 2H1N H 0 0 N N N 32.698 47.409 -7.182 -7.390 -0.222 0.824  H1N2 17B 35 
17B H101 1H10 H 0 0 N N N 27.409 46.012 -4.781 -1.627 -0.618 -0.725 H101 17B 36 
17B H102 2H10 H 0 0 N N N 28.536 44.559 -4.807 -2.182 0.448  -2.039 H102 17B 37 
17B H1N3 3H1N H 0 0 N N N 26.672 47.402 -3.479 -0.286 -0.943 0.651  H1N3 17B 38 
# 
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 
17B C8  C7   SING N N 1  
17B C8  C9   SING N N 2  
17B C2  C3   SING N N 3  
17B C2  O2   SING N N 4  
17B C2  C1   SING N N 5  
17B C3  C4   SING N N 6  
17B C3  O3   SING N N 7  
17B C4  C5   SING N N 8  
17B C4  O4   SING N N 9  
17B C5  C6   SING N N 10 
17B C5  N5   SING N N 11 
17B C6  O6   SING N N 12 
17B N5  C1   SING N N 13 
17B N1  C7   SING N N 14 
17B C10 C9   SING N N 15 
17B C10 N2   SING N N 16 
17B N2  C1   DOUB N N 17 
17B C8  H8C1 SING N N 18 
17B C8  H8C2 SING N N 19 
17B C7  H7C1 SING N N 20 
17B C7  H7C2 SING N N 21 
17B C9  H9C1 SING N N 22 
17B C9  H9C2 SING N N 23 
17B C2  H2   SING N N 24 
17B C3  H3   SING N N 25 
17B O2  HA   SING N N 26 
17B C4  H4   SING N N 27 
17B O3  HB   SING N N 28 
17B C5  H5   SING N N 29 
17B O4  HC   SING N N 30 
17B C6  H6C1 SING N N 31 
17B C6  H6C2 SING N N 32 
17B O6  H6   SING N N 33 
17B N1  H1N1 SING N N 34 
17B N1  H1N2 SING N N 35 
17B N5  H1N3 SING N N 36 
17B C10 H101 SING N N 37 
17B C10 H102 SING N N 38 
# 
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 
17B SMILES           ACDLabs              10.04 OC1C(O)C(O)C(=N/CCCCN)/NC1CO                                                                                                      
17B InChI            InChI                1.02b InChI=1/C10H21N3O4/c11-3-1-2-4-12-10-9(17)8(16)7(15)6(5-14)13-10/h6-9,14-17H,1-5,11H2,(H,12,13)/t6-,7-,8+,9+/m1/s1/f/h13H/b12-10- 
17B InChIKey         InChI                1.02b ZLLQXILWWIGNJJ-UAXMEZHVDG                                                                                                         
17B SMILES_CANONICAL CACTVS               3.341 NCCCCN=C1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O                                                                                      
17B SMILES           CACTVS               3.341 NCCCCN=C1N[CH](CO)[CH](O)[CH](O)[CH]1O                                                                                            
17B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC/N=C\1/[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O)CN                                                                                
17B SMILES           "OpenEye OEToolkits" 1.5.0 C(CCN=C1C(C(C(C(N1)CO)O)O)O)CN                                                                                                    
# 
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 
17B "SYSTEMATIC NAME" ACDLabs              10.04 (2Z,3R,4S,5R,6R)-2-[(4-aminobutyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-triol 
17B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2Z,3R,4S,5R,6R)-2-(4-aminobutylimino)-6-(hydroxymethyl)piperidine-3,4,5-triol   
# 
