data_ABL
# 
_chem_comp.id                                    ABL 
_chem_comp.name                                  6-HYDROXYMETHYL-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-PIPERIDINE-2,3,4-TRIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H23 N O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         5-AMINO-5-DEOXY-CELLOBIONO-1,5-LACTAM 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-01-02 
_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                        341.312 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ABL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1NAA 
_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 
ABL O6   O6   O 0 1 N N N 31.933 28.647 18.594 3.416  -1.772 -1.260 O6   ABL 1  
ABL C6   C6   C 0 1 N N N 32.760 27.554 18.225 2.499  -1.016 -0.493 C6   ABL 2  
ABL C5   C5   C 0 1 N N R 31.977 26.543 17.364 1.611  -0.219 -1.452 C5   ABL 3  
ABL N5   N5   N 0 1 N N N 30.891 26.065 18.227 0.945  -1.160 -2.356 N5   ABL 4  
ABL C4   C4   C 0 1 N N R 31.434 27.249 16.103 0.574  0.625  -0.696 C4   ABL 5  
ABL O4   O4   O 0 1 N N N 32.614 27.597 15.342 1.233  1.626  0.081  O4   ABL 6  
ABL C3   C3   C 0 1 N N R 30.570 26.234 15.391 -0.369 1.347  -1.660 C3   ABL 7  
ABL O3   O3   O 0 1 N N N 29.922 26.844 14.251 -1.448 1.923  -0.921 O3   ABL 8  
ABL C2   C2   C 0 1 N N R 29.421 25.810 16.314 -0.958 0.381  -2.690 C2   ABL 9  
ABL O2   O2   O 0 1 N N N 28.818 24.633 15.788 -1.609 1.144  -3.710 O2   ABL 10 
ABL C1   C1   C 0 1 N N N 29.777 25.535 17.757 0.125  -0.475 -3.353 C1   ABL 11 
ABL O1   O1   O 0 1 N N N 29.014 24.864 18.495 -0.513 -1.427 -4.208 O1   ABL 12 
ABL C1A  C1A  C 0 1 N N R ?      ?      ?      0.921  1.495  1.459  C1A  ABL 13 
ABL C2A  C2A  C 0 1 N N R ?      ?      ?      1.633  2.609  2.231  C2A  ABL 14 
ABL O2A  O2A  O 0 1 N N N ?      ?      ?      3.037  2.548  1.968  O2A  ABL 15 
ABL C3A  C3A  C 0 1 N N R ?      ?      ?      1.362  2.448  3.728  C3A  ABL 16 
ABL O3A  O3A  O 0 1 N N N ?      ?      ?      2.101  3.401  4.483  O3A  ABL 17 
ABL C4A  C4A  C 0 1 N N S ?      ?      ?      1.682  1.030  4.214  C4A  ABL 18 
ABL O4A  O4A  O 0 1 N N N ?      ?      ?      3.094  0.826  4.175  O4A  ABL 19 
ABL C5A  C5A  C 0 1 N N S ?      ?      ?      0.967  0.002  3.324  C5A  ABL 20 
ABL C6A  C6A  C 0 1 N N N ?      ?      ?      1.325  -1.438 3.671  C6A  ABL 21 
ABL O6A  O6A  O 0 1 N N N ?      ?      ?      0.610  -2.302 2.806  O6A  ABL 22 
ABL O5A  O5A  O 0 1 N N N ?      ?      ?      1.307  0.206  1.944  O5A  ABL 23 
ABL HO6  HO6  H 0 1 N N N 31.748 28.605 19.525 3.096  -2.691 -1.267 HO6  ABL 24 
ABL H61  1H6  H 0 1 N N N 33.616 27.931 17.646 1.885  -1.686 0.104  H61  ABL 25 
ABL H62  2H6  H 0 1 N N N 33.106 27.048 19.138 3.044  -0.333 0.156  H62  ABL 26 
ABL H5   H5   H 0 1 N N N 32.598 25.706 17.013 2.273  0.443  -2.027 H5   ABL 27 
ABL HN5  HN5  H 0 1 N N N 31.302 25.350 18.793 1.643  -1.729 -2.835 HN5  ABL 28 
ABL H4   H4   H 0 1 N N N 30.830 28.150 16.286 -0.010 0.008  -0.001 H4   ABL 29 
ABL H3   H3   H 0 1 N N N 31.215 25.392 15.098 0.143  2.178  -2.161 H3   ABL 30 
ABL HO3  HO3  H 0 1 N N N 29.001 26.978 14.444 -1.790 2.651  -1.461 HO3  ABL 31 
ABL H2   H2   H 0 1 N N N 28.752 26.683 16.334 -1.731 -0.254 -2.238 H2   ABL 32 
ABL HO2  HO2  H 0 1 N N N 28.684 24.736 14.853 -1.107 0.992  -4.524 HO2  ABL 33 
ABL H1   H1   H 0 1 N N N 29.761 24.462 17.997 0.760  0.142  -4.001 H1   ABL 34 
ABL HO1  HO1  H 0 1 N N N 29.444 24.695 19.325 0.156  -1.708 -4.850 HO1  ABL 35 
ABL H1A  H1A  H 0 1 N N N ?      ?      ?      -0.166 1.604  1.565  H1A  ABL 36 
ABL H2A  H2A  H 0 1 N N N ?      ?      ?      1.307  3.594  1.881  H2A  ABL 37 
ABL H2AO OH2A H 0 0 N N N ?      ?      ?      3.321  1.655  2.214  H2AO ABL 38 
ABL H3A  H3A  H 0 1 N N N ?      ?      ?      0.299  2.643  3.916  H3A  ABL 39 
ABL H3AO OH3A H 0 0 N N N ?      ?      ?      2.715  2.898  5.043  H3AO ABL 40 
ABL H4A  H4A  H 0 1 N N N ?      ?      ?      1.375  0.924  5.261  H4A  ABL 41 
ABL H4AO OH4A H 0 0 N N N ?      ?      ?      3.250  -0.071 4.506  H4AO ABL 42 
ABL H5A  H5A  H 0 1 N N N ?      ?      ?      -0.119 0.120  3.430  H5A  ABL 43 
ABL H6A1 1H6A H 0 0 N N N ?      ?      ?      1.048  -1.653 4.703  H6A1 ABL 44 
ABL H6A2 2H6A H 0 0 N N N ?      ?      ?      2.395  -1.600 3.537  H6A2 ABL 45 
ABL H6AO OH6A H 0 0 N N N ?      ?      ?      0.329  -3.067 3.336  H6AO ABL 46 
# 
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 
ABL O6  C6   SING N N 1  
ABL O6  HO6  SING N N 2  
ABL C6  C5   SING N N 3  
ABL C6  H61  SING N N 4  
ABL C6  H62  SING N N 5  
ABL C5  N5   SING N N 6  
ABL C5  C4   SING N N 7  
ABL C5  H5   SING N N 8  
ABL N5  C1   SING N N 9  
ABL N5  HN5  SING N N 10 
ABL C4  O4   SING N N 11 
ABL C4  C3   SING N N 12 
ABL C4  H4   SING N N 13 
ABL O4  C1A  SING N N 14 
ABL C3  O3   SING N N 15 
ABL C3  C2   SING N N 16 
ABL C3  H3   SING N N 17 
ABL O3  HO3  SING N N 18 
ABL C2  O2   SING N N 19 
ABL C2  C1   SING N N 20 
ABL C2  H2   SING N N 21 
ABL O2  HO2  SING N N 22 
ABL C1  O1   SING N N 23 
ABL C1  H1   SING N N 24 
ABL O1  HO1  SING N N 25 
ABL C1A C2A  SING N N 26 
ABL C1A O5A  SING N N 27 
ABL C1A H1A  SING N N 28 
ABL C2A O2A  SING N N 29 
ABL C2A C3A  SING N N 30 
ABL C2A H2A  SING N N 31 
ABL O2A H2AO SING N N 32 
ABL C3A O3A  SING N N 33 
ABL C3A C4A  SING N N 34 
ABL C3A H3A  SING N N 35 
ABL O3A H3AO SING N N 36 
ABL C4A O4A  SING N N 37 
ABL C4A C5A  SING N N 38 
ABL C4A H4A  SING N N 39 
ABL O4A H4AO SING N N 40 
ABL C5A C6A  SING N N 41 
ABL C5A O5A  SING N N 42 
ABL C5A H5A  SING N N 43 
ABL C6A O6A  SING N N 44 
ABL C6A H6A1 SING N N 45 
ABL C6A H6A2 SING N N 46 
ABL O6A H6AO SING N N 47 
# 
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 
ABL SMILES           ACDLabs              10.04 O(C1C(O)C(O)C(O)NC1CO)C2OC(C(O)C(O)C2O)CO                                                                                                 
ABL InChI            InChI                1.02b InChI=1/C12H23NO10/c14-1-3-10(7(18)8(19)11(21)13-3)23-12-9(20)6(17)5(16)4(2-15)22-12/h3-21H,1-2H2/t3-,4?,5?,6?,7-,8-,9?,10-,11+,12?/m1/s1 
ABL InChIKey         InChI                1.02b ABKILQNIPWRUHO-ZCDXHOREBT                                                                                                                 
ABL SMILES_CANONICAL CACTVS               3.341 OC[C@H]1N[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2OC(CO)C(O)C(O)C2O                                                                            
ABL SMILES           CACTVS               3.341 OC[CH]1N[CH](O)[CH](O)[CH](O)[CH]1OC2OC(CO)C(O)C(O)C2O                                                                                    
ABL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H](C(N1)O)O)O)O[C@@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)O                                                  
ABL SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(N1)O)O)O)OC2C(C(C(C(O2)CO)O)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 
ABL "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)piperidin-3-yl hexopyranoside"                                         
ABL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R,4R,5R,6R)-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-piperidine-2,3,4-triol 
# 
