data_LXZ
# 
_chem_comp.id                                    LXZ 
_chem_comp.name                                  2-(acetylamino)-2-deoxy-alpha-D-idopyranose 
_chem_comp.type                                  D-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                     2008-07-09 
_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                        221.208 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LXZ 
_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        3D12 
_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 
LXZ O1  O1  O 0 1 N Y N 32.671 -98.106 -84.946 1.013  2.233  -0.985 O1  LXZ 1  
LXZ C1  C1  C 0 1 N N S 31.307 -96.966 -84.775 0.327  1.008  -1.256 C1  LXZ 2  
LXZ C2  C2  C 0 1 N N S 31.261 -95.816 -85.768 -0.853 0.860  -0.292 C2  LXZ 3  
LXZ C3  C3  C 0 1 N N S 29.860 -95.156 -85.734 -0.323 0.789  1.144  C3  LXZ 4  
LXZ C4  C4  C 0 1 N N R 29.452 -94.754 -84.219 0.668  -0.375 1.254  C4  LXZ 5  
LXZ C5  C5  C 0 1 N N R 30.117 -95.662 -83.048 1.789  -0.178 0.229  C5  LXZ 6  
LXZ C6  C6  C 0 1 N N N 29.060 -96.561 -82.318 2.751  -1.367 0.292  C6  LXZ 7  
LXZ C7  C7  C 0 1 N N N 30.779 -97.070 -88.026 -2.893 -0.472 -0.282 C7  LXZ 8  
LXZ C8  C8  C 0 1 N N N 31.118 -97.260 -89.524 -3.649 -1.735 -0.603 C8  LXZ 9  
LXZ N2  N2  N 0 1 N N N 31.620 -96.183 -87.166 -1.588 -0.368 -0.603 N2  LXZ 10 
LXZ O3  O3  O 0 1 N N N 29.938 -93.972 -86.575 0.339  2.012  1.470  O3  LXZ 11 
LXZ O4  O4  O 0 1 N N N 27.988 -94.776 -84.108 -0.009 -1.605 0.990  O4  LXZ 12 
LXZ O5  O5  O 0 1 N N N 31.217 -96.544 -83.412 1.225  -0.089 -1.081 O5  LXZ 13 
LXZ O6  O6  O 0 1 N N N 28.151 -95.748 -81.553 3.858  -1.129 -0.580 O6  LXZ 14 
LXZ O7  O7  O 0 1 N N N 29.886 -97.712 -87.549 -3.458 0.451  0.265  O7  LXZ 15 
LXZ HO1 HO1 H 0 1 N Y N 32.802 -98.308 -85.865 1.774  2.393  -1.560 HO1 LXZ 16 
LXZ H1  H1  H 0 1 N N N 30.401 -97.525 -85.051 -0.041 1.017  -2.282 H1  LXZ 17 
LXZ H2  H2  H 0 1 N N N 32.038 -95.108 -85.445 -1.516 1.719  -0.393 H2  LXZ 18 
LXZ H3  H3  H 0 1 N N N 29.089 -95.850 -86.100 -1.153 0.627  1.831  H3  LXZ 19 
LXZ H4  H4  H 0 1 N N N 29.863 -93.748 -84.049 1.091  -0.399 2.258  H4  LXZ 20 
LXZ H5  H5  H 0 1 N N N 30.535 -94.873 -82.405 2.331  0.740  0.455  H5  LXZ 21 
LXZ H6  H6  H 0 1 N N N 28.491 -97.130 -83.068 3.112  -1.489 1.313  H6  LXZ 22 
LXZ H6A H6A H 0 1 N N N 29.585 -97.247 -81.637 2.230  -2.272 -0.021 H6A LXZ 23 
LXZ H8  H8  H 0 1 N N N 30.187 -97.305 -90.108 -4.683 -1.634 -0.271 H8  LXZ 24 
LXZ H8A H8A H 0 1 N N N 31.728 -96.414 -89.872 -3.628 -1.908 -1.679 H8A LXZ 25 
LXZ H8B H8B H 0 1 N N N 31.680 -98.197 -89.657 -3.184 -2.578 -0.091 H8B LXZ 26 
LXZ HN2 HN2 H 0 1 N N N 32.468 -95.817 -87.549 -1.136 -1.107 -1.041 HN2 LXZ 27 
LXZ HO3 HO3 H 0 1 N N N 29.955 -93.195 -86.028 0.700  2.037  2.367  HO3 LXZ 28 
LXZ HO4 HO4 H 0 1 N N N 27.740 -94.781 -83.191 0.559  -2.386 1.043  HO4 LXZ 29 
LXZ HO6 HO6 H 0 1 N N N 28.527 -95.569 -80.699 4.510  -1.844 -0.591 HO6 LXZ 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 
LXZ O1 C1  SING N N 1  
LXZ O1 HO1 SING N N 2  
LXZ C2 C1  SING N N 3  
LXZ C1 O5  SING N N 4  
LXZ C1 H1  SING N N 5  
LXZ N2 C2  SING N N 6  
LXZ C2 C3  SING N N 7  
LXZ C2 H2  SING N N 8  
LXZ O3 C3  SING N N 9  
LXZ C3 C4  SING N N 10 
LXZ C3 H3  SING N N 11 
LXZ C4 O4  SING N N 12 
LXZ C4 C5  SING N N 13 
LXZ C4 H4  SING N N 14 
LXZ O5 C5  SING N N 15 
LXZ C5 C6  SING N N 16 
LXZ C5 H5  SING N N 17 
LXZ C6 O6  SING N N 18 
LXZ C6 H6  SING N N 19 
LXZ C6 H6A SING N N 20 
LXZ C8 C7  SING N N 21 
LXZ C7 O7  DOUB N N 22 
LXZ C7 N2  SING N N 23 
LXZ C8 H8  SING N N 24 
LXZ C8 H8A SING N N 25 
LXZ C8 H8B SING N N 26 
LXZ N2 HN2 SING N N 27 
LXZ O3 HO3 SING N N 28 
LXZ O4 HO4 SING N N 29 
LXZ O6 HO6 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 
LXZ SMILES           ACDLabs              10.04 O=C(NC1C(O)C(O)C(OC1O)CO)C                                                                                          
LXZ 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 
LXZ InChIKey         InChI                1.02b OVRNDRQMDRJTHS-MYDZMPANDI                                                                                           
LXZ SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@H]1O                                                                    
LXZ SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O                                                                           
LXZ 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                                                                    
LXZ 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 
LXZ "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-2-deoxy-alpha-D-idopyranose                                
LXZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S,3S,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 
# 
