data_HSR
# 
_chem_comp.id                                    HSR 
_chem_comp.name                                  2-(acetylamino)-2-deoxy-beta-D-glucopyranose 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C8 H15 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-16 
_chem_comp.pdbx_modified_date                    2009-02-17 
_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                        221.208 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HSR 
_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        3dni 
_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 
HSR C1  C1  C 0 1 N N R -17.349 17.294 13.616 0.185  1.082  -0.421 C1  HSR 1  
HSR C2  C2  C 0 1 N N R -16.704 16.338 14.699 0.790  -0.220 0.112  C2  HSR 2  
HSR C3  C3  C 0 1 N N R -15.793 17.019 15.659 -0.124 -1.390 -0.265 C3  HSR 3  
HSR C4  C4  C 0 1 N N S -14.633 17.919 15.041 -1.526 -1.129 0.294  C4  HSR 4  
HSR C5  C5  C 0 1 N N R -15.115 18.534 13.766 -2.042 0.207  -0.246 C5  HSR 5  
HSR C6  C6  C 0 1 N N N -14.053 19.083 12.833 -3.417 0.504  0.355  C6  HSR 6  
HSR C7  C7  C 0 1 N N N -18.279 14.494 15.052 3.197  0.157  0.076  C7  HSR 7  
HSR C8  C8  C 0 1 N N N -18.773 13.868 16.419 4.559  -0.052 -0.533 C8  HSR 8  
HSR N2  N2  N 0 1 N N N -17.865 15.712 15.375 2.114  -0.422 -0.480 N2  HSR 9  
HSR O3  O3  O 0 1 N N N -15.549 16.772 16.987 0.395  -2.600 0.291  O3  HSR 10 
HSR O4  O4  O 0 1 N N N -14.379 18.984 15.947 -2.405 -2.180 -0.113 O4  HSR 11 
HSR O5  O5  O 0 1 N N N -16.218 18.002 13.117 -1.130 1.248  0.113  O5  HSR 12 
HSR O6  O6  O 0 1 N N N -14.499 19.808 11.697 -3.949 1.691  -0.236 O6  HSR 13 
HSR O7  O7  O 0 1 N N N -17.986 13.994 13.858 3.074  0.845  1.067  O7  HSR 14 
HSR H11 H11 H 0 1 N N N -18.121 17.957 14.033 0.133  1.040  -1.508 H11 HSR 15 
HSR O61 O61 O 0 1 N N N -18.072 16.593 12.601 1.003  2.185  -0.025 O61 HSR 16 
HSR H2  H2  H 0 1 N N N -16.039 15.604 14.221 0.881  -0.162 1.197  H2  HSR 17 
HSR H3  H3  H 0 1 N N N -16.837 17.277 15.892 -0.173 -1.479 -1.350 H3  HSR 18 
HSR H4  H4  H 0 1 N N N -13.737 17.307 14.863 -1.483 -1.092 1.382  H4  HSR 19 
HSR H5  H5  H 0 1 N N N -15.576 19.415 14.236 -2.123 0.154  -1.331 H5  HSR 20 
HSR H16 H16 H 0 1 N N N -13.428 19.767 13.425 -4.088 -0.333 0.157  H16 HSR 21 
HSR H26 H26 H 0 1 N N N -13.541 18.198 12.427 -3.321 0.645  1.431  H26 HSR 22 
HSR H18 H18 H 0 1 N N N -18.888 12.780 16.304 4.750  0.726  -1.272 H18 HSR 23 
HSR H28 H28 H 0 1 N N N -18.034 14.078 17.206 5.318  -0.004 0.248  H28 HSR 24 
HSR H38 H38 H 0 1 N N N -19.741 14.311 16.696 4.596  -1.028 -1.016 H38 HSR 25 
HSR HN2 HN2 H 0 1 N N N -18.347 16.219 16.090 2.212  -0.973 -1.273 HN2 HSR 26 
HSR HO3 HO3 H 0 1 N N N -15.493 15.835 17.130 -0.135 -3.384 0.091  HO3 HSR 27 
HSR HO4 HO4 H 0 1 N N N -14.322 18.641 16.831 -3.312 -2.079 0.206  HO4 HSR 28 
HSR HO6 HO6 H 0 1 N N N -14.599 20.725 11.925 -4.822 1.940  0.098  HO6 HSR 29 
HSR H15 H15 H 0 1 N N N -18.962 16.438 12.895 0.679  3.044  -0.328 H15 HSR 30 
# 
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 
HSR C1  C2  SING N N 1  
HSR C1  H11 SING N N 2  
HSR C1  O61 SING N N 3  
HSR C2  N2  SING N N 4  
HSR C2  C3  SING N N 5  
HSR C2  H2  SING N N 6  
HSR C3  O3  SING N N 7  
HSR C3  H3  SING N N 8  
HSR C4  C3  SING N N 9  
HSR C4  O4  SING N N 10 
HSR C4  H4  SING N N 11 
HSR C5  C4  SING N N 12 
HSR C5  H5  SING N N 13 
HSR C6  C5  SING N N 14 
HSR C6  H16 SING N N 15 
HSR C6  H26 SING N N 16 
HSR C7  N2  SING N N 17 
HSR C7  C8  SING N N 18 
HSR C8  H18 SING N N 19 
HSR C8  H28 SING N N 20 
HSR C8  H38 SING N N 21 
HSR N2  HN2 SING N N 22 
HSR O3  HO3 SING N N 23 
HSR O4  HO4 SING N N 24 
HSR O5  C1  SING N N 25 
HSR O5  C5  SING N N 26 
HSR O6  C6  SING N N 27 
HSR O6  HO6 SING N N 28 
HSR O7  C7  DOUB N N 29 
HSR O61 H15 SING N N 30 
# 
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 
HSR SMILES           ACDLabs              10.04 O=C(NC1C(O)C(O)C(OC1O)CO)C                                                                                          
HSR InChI            InChI                1.02b InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1/f/h9H 
HSR InChIKey         InChI                1.02b OVRNDRQMDRJTHS-HEEJIFACDV                                                                                           
HSR SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O                                                                    
HSR SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O                                                                           
HSR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O                                                                    
HSR SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(C(C(OC1O)CO)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 
HSR "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-2-deoxy-beta-D-glucopyranose                               
HSR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 
# 
