data_LXB
# 
_chem_comp.id                                    LXB 
_chem_comp.name                                  2-(acetylamino)-2-deoxy-beta-D-gulopyranose 
_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                     2008-07-23 
_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                     LXB 
_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 
LXB O1  O1  O 0 1 N Y N 43.818 -59.203 -29.716 -0.891 -2.048 -0.244 O1  LXB 1  
LXB C1  C1  C 0 1 N N R 42.575 -59.751 -30.190 -0.136 -0.867 -0.520 C1  LXB 2  
LXB C2  C2  C 0 1 N N R 41.685 -59.516 -28.981 -0.774 0.327  0.196  C2  LXB 3  
LXB C3  C3  C 0 1 N N S 40.249 -60.062 -29.234 0.075  1.577  -0.056 C3  LXB 4  
LXB C4  C4  C 0 1 N N R 39.820 -60.273 -30.778 1.507  1.312  0.419  C4  LXB 5  
LXB C5  C5  C 0 1 N N R 40.900 -59.761 -31.880 2.057  0.080  -0.306 C5  LXB 6  
LXB C6  C6  C 0 1 N N N 40.252 -58.958 -33.078 3.466  -0.226 0.207  C6  LXB 7  
LXB C7  C7  C 0 1 N N N 42.462 -59.470 -26.469 -3.163 -0.153 0.189  C7  LXB 8  
LXB C8  C8  C 0 1 N N N 42.852 -60.296 -25.229 -4.555 0.068  -0.343 C8  LXB 9  
LXB N2  N2  N 0 1 N N N 42.266 -60.166 -27.778 -2.127 0.542  -0.322 N2  LXB 10 
LXB O3  O3  O 0 1 N N N 40.070 -61.315 -28.540 0.082  1.876  -1.453 O3  LXB 11 
LXB O4  O4  O 0 1 N N N 38.564 -59.541 -30.965 1.507  1.078  1.828  O4  LXB 12 
LXB O5  O5  O 0 1 N N N 42.073 -59.080 -31.346 1.204  -1.038 -0.055 O5  LXB 13 
LXB O6  O6  O 0 1 N N N 39.033 -58.284 -32.691 4.024  -1.303 -0.550 O6  LXB 14 
LXB O7  O7  O 0 1 N N N 42.498 -58.277 -26.389 -2.974 -0.956 1.078  O7  LXB 15 
LXB HO1 HO1 H 0 1 N Y N 44.411 -59.082 -30.448 -0.544 -2.845 -0.667 HO1 LXB 16 
LXB H1  H1  H 0 1 N N N 42.651 -60.798 -30.518 -0.127 -0.684 -1.595 H1  LXB 17 
LXB H2  H2  H 0 1 N N N 41.622 -58.431 -28.810 -0.821 0.127  1.266  H2  LXB 18 
LXB H3  H3  H 0 1 N N N 39.594 -59.266 -28.851 -0.343 2.419  0.495  H3  LXB 19 
LXB H4  H4  H 0 1 N N N 39.737 -61.356 -30.950 2.131  2.176  0.193  H4  LXB 20 
LXB H5  H5  H 0 1 N N N 41.286 -60.706 -32.290 2.095  0.276  -1.378 H5  LXB 21 
LXB H6  H6  H 0 1 N N N 40.974 -58.204 -33.424 4.093  0.658  0.097  H6  LXB 22 
LXB H6A H6A H 0 1 N N N 40.003 -59.678 -33.872 3.416  -0.509 1.258  H6A LXB 23 
LXB H8  H8  H 0 1 N N N 42.945 -61.356 -25.508 -5.254 -0.577 0.188  H8  LXB 24 
LXB H8A H8A H 0 1 N N N 43.814 -59.935 -24.836 -4.839 1.110  -0.197 H8A LXB 25 
LXB H8B H8B H 0 1 N N N 42.076 -60.187 -24.457 -4.579 -0.168 -1.407 H8B LXB 26 
LXB HN2 HN2 H 0 1 N N N 42.542 -61.125 -27.848 -2.278 1.184  -1.033 HN2 LXB 27 
LXB HO3 HO3 H 0 1 N N N 40.031 -62.024 -29.171 0.602  2.658  -1.685 HO3 LXB 28 
LXB HO4 HO4 H 0 1 N N N 38.160 -59.383 -30.120 2.384  0.902  2.198  HO4 LXB 29 
LXB HO6 HO6 H 0 1 N N N 39.037 -58.136 -31.753 4.918  -1.551 -0.279 HO6 LXB 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 
LXB C1 O1  SING N N 1  
LXB O1 HO1 SING N N 2  
LXB O5 C1  SING N N 3  
LXB C1 C2  SING N N 4  
LXB C1 H1  SING N N 5  
LXB C3 C2  SING N N 6  
LXB C2 N2  SING N N 7  
LXB C2 H2  SING N N 8  
LXB C4 C3  SING N N 9  
LXB C3 O3  SING N N 10 
LXB C3 H3  SING N N 11 
LXB C5 C4  SING N N 12 
LXB O4 C4  SING N N 13 
LXB C4 H4  SING N N 14 
LXB C6 C5  SING N N 15 
LXB C5 O5  SING N N 16 
LXB C5 H5  SING N N 17 
LXB C6 O6  SING N N 18 
LXB C6 H6  SING N N 19 
LXB C6 H6A SING N N 20 
LXB N2 C7  SING N N 21 
LXB C7 O7  DOUB N N 22 
LXB C7 C8  SING N N 23 
LXB C8 H8  SING N N 24 
LXB C8 H8A SING N N 25 
LXB C8 H8B SING N N 26 
LXB N2 HN2 SING N N 27 
LXB O3 HO3 SING N N 28 
LXB O4 HO4 SING N N 29 
LXB 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 
LXB SMILES           ACDLabs              10.04 O=C(NC1C(O)C(O)C(OC1O)CO)C                                                                                          
LXB 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 
LXB InChIKey         InChI                1.02b OVRNDRQMDRJTHS-GKNXMEDGDJ                                                                                           
LXB SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@H]1O                                                                      
LXB SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O                                                                           
LXB 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                                                                    
LXB 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 
LXB "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-2-deoxy-beta-D-gulopyranose                                
LXB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 
# 
