data_NGK
# 
_chem_comp.id                                    NGK 
_chem_comp.name                                  2-(ACETYLAMINO)-2-DEOXY-4-O-SULFO-ALPHA-D-GALACTOPYRANOSE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C8 H15 N O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-04-15 
_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                        301.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NGK 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1OFL 
_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 
NGK C1   C1   C 0 1 N N S 34.568 9.556  25.708 1.480  0.238  1.557  C1   NGK 1  
NGK C2   C2   C 0 1 N N R 35.425 8.896  26.792 -0.032 0.011  1.607  C2   NGK 2  
NGK C3   C3   C 0 1 N N R 34.711 9.011  28.144 -0.415 -1.045 0.565  C3   NGK 3  
NGK C4   C4   C 0 1 N N R 34.463 10.494 28.420 0.137  -0.612 -0.797 C4   NGK 4  
NGK C5   C5   C 0 1 N N R 33.620 11.148 27.322 1.637  -0.339 -0.665 C5   NGK 5  
NGK C6   C6   C 0 1 N N N 33.417 12.668 27.524 2.201  0.062  -2.029 C6   NGK 6  
NGK C7   C7   C 0 1 N N N 36.947 6.971  26.601 -0.747 0.435  3.897  C7   NGK 7  
NGK C8   C8   C 0 1 N N N 37.130 5.597  26.020 -1.140 -0.044 5.271  C8   NGK 8  
NGK N    N    N 0 1 N N N 35.738 7.516  26.416 -0.414 -0.454 2.942  N    NGK 9  
NGK O1   O1   O 0 1 N N N 33.327 8.899  25.627 2.154  -0.994 1.819  O1   NGK 10 
NGK O3   O3   O 0 1 N N N 35.548 8.562  29.188 -1.837 -1.160 0.491  O3   NGK 11 
NGK O4   O4   O 0 1 N N N 35.757 11.077 28.363 -0.529 0.575  -1.228 O4   NGK 12 
NGK O5   O5   O 0 1 N N N 34.275 10.903 26.061 1.855  0.717  0.267  O5   NGK 13 
NGK O6   O6   O 0 1 N N N 32.433 12.805 28.535 3.603  0.311  -1.910 O6   NGK 14 
NGK O7   O7   O 0 1 N N N 37.871 7.548  27.178 -0.731 1.623  3.652  O7   NGK 15 
NGK S    S    S 0 1 N N N 36.390 12.028 29.530 -1.200 0.246  -2.554 S    NGK 16 
NGK O1S  O1S  O 0 1 N N N 35.640 13.243 29.702 -1.788 1.460  -3.001 O1S  NGK 17 
NGK O2S  O2S  O 0 1 N N N 37.884 12.286 29.123 -2.362 -0.690 -2.257 O2S  NGK 18 
NGK O3S  O3S  O 0 1 N N N 36.394 11.151 30.693 -0.257 -0.527 -3.283 O3S  NGK 19 
NGK H1   H1   H 0 1 N N N 35.091 9.518  24.724 1.762  0.972  2.312  H1   NGK 20 
NGK H2   H2   H 0 1 N N N 36.385 9.459  26.861 -0.548 0.945  1.386  H2   NGK 21 
NGK H3   H3   H 0 1 N N N 33.751 8.444  28.134 0.015  -2.006 0.846  H3   NGK 22 
NGK H4   H4   H 0 1 N N N 34.000 10.643 29.423 -0.025 -1.407 -1.525 H4   NGK 23 
NGK H5   H5   H 0 1 N N N 32.619 10.656 27.303 2.140  -1.240 -0.316 H5   NGK 24 
NGK H6C1 1H6C H 0 0 N N N 33.165 13.210 26.583 2.035  -0.744 -2.743 H6C1 NGK 25 
NGK H6C2 2H6C H 0 0 N N N 34.362 13.216 27.748 1.700  0.965  -2.378 H6C2 NGK 26 
NGK H8C1 1H8C H 0 0 N N N 38.137 5.143  26.174 -1.374 0.812  5.902  H8C1 NGK 27 
NGK H8C2 2H8C H 0 0 N N N 36.876 5.604  24.934 -2.016 -0.688 5.194  H8C2 NGK 28 
NGK H8C3 3H8C H 0 0 N N N 36.339 4.911  26.403 -0.315 -0.604 5.710  H8C3 NGK 29 
NGK H    H    H 0 1 N N N 35.004 6.946  25.996 -0.427 -1.404 3.139  H    NGK 30 
NGK HA   HA   H 0 1 N N N 32.795 9.308  24.955 3.102  -0.808 1.778  HA   NGK 31 
NGK HB   HB   H 0 1 N N N 35.106 8.633  30.026 -2.142 -1.433 1.367  HB   NGK 32 
NGK H6   H6   H 0 1 N N N 32.308 13.739 28.659 3.919  0.561  -2.789 H6   NGK 33 
NGK H2S  H2S  H 0 1 N N N 38.252 12.839 29.801 -2.781 -0.893 -3.104 H2S  NGK 34 
# 
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 
NGK C1  C2   SING N N 1  
NGK C1  O1   SING N N 2  
NGK C1  O5   SING N N 3  
NGK C1  H1   SING N N 4  
NGK C2  C3   SING N N 5  
NGK C2  N    SING N N 6  
NGK C2  H2   SING N N 7  
NGK C3  C4   SING N N 8  
NGK C3  O3   SING N N 9  
NGK C3  H3   SING N N 10 
NGK C4  C5   SING N N 11 
NGK C4  O4   SING N N 12 
NGK C4  H4   SING N N 13 
NGK C5  C6   SING N N 14 
NGK C5  O5   SING N N 15 
NGK C5  H5   SING N N 16 
NGK C6  O6   SING N N 17 
NGK C6  H6C1 SING N N 18 
NGK C6  H6C2 SING N N 19 
NGK C7  C8   SING N N 20 
NGK C7  N    SING N N 21 
NGK C7  O7   DOUB N N 22 
NGK C8  H8C1 SING N N 23 
NGK C8  H8C2 SING N N 24 
NGK C8  H8C3 SING N N 25 
NGK N   H    SING N N 26 
NGK O1  HA   SING N N 27 
NGK O3  HB   SING N N 28 
NGK O4  S    SING N N 29 
NGK O6  H6   SING N N 30 
NGK S   O1S  DOUB N N 31 
NGK S   O2S  SING N N 32 
NGK S   O3S  DOUB N N 33 
NGK O2S H2S  SING N N 34 
# 
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 
NGK SMILES           ACDLabs              10.04 O=S(=O)(O)OC1C(OC(O)C(NC(=O)C)C1O)CO                                                                                                            
NGK InChI            InChI                1.02b InChI=1/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8+/m1/s1/f/h9,14H 
NGK InChIKey         InChI                1.02b WHCJUIFHMJFEFZ-QHSNWNGTDK                                                                                                                       
NGK SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[S](O)(=O)=O)[C@@H]1O                                                                                    
NGK SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[S](O)(=O)=O)[CH]1O                                                                                           
NGK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)OS(=O)(=O)O)O                                                                                      
NGK SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(C(C(OC1O)CO)OS(=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 
NGK "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-2-deoxy-4-O-sulfo-alpha-D-galactopyranose                                  
NGK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate" 
# 
