data_NGS
# 
_chem_comp.id                                    NGS 
_chem_comp.name                                  2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranose 
_chem_comp.type                                  D-saccharide 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C8 H15 N O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-ACETYL-D-GLUCOSAMINE-6-SULFATE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                     NGS 
_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        1KES 
_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 
NGS C1   C1   C 0 1 N N R 0.862  0.315  6.723  1.488  0.902  -0.507 C1   NGS 1  
NGS C2   C2   C 0 1 N N R 0.013  -0.888 7.115  2.389  -0.174 0.105  C2   NGS 2  
NGS C3   C3   C 0 1 N N R -0.864 -0.553 8.312  1.833  -1.556 -0.251 C3   NGS 3  
NGS C4   C4   C 0 1 N N S -0.016 0.000  9.450  0.387  -1.657 0.245  C4   NGS 4  
NGS C5   C5   C 0 1 N N R 0.849  1.151  8.950  -0.436 -0.523 -0.372 C5   NGS 5  
NGS C6   C6   C 0 1 N N N 1.799  1.670  10.008 -1.867 -0.581 0.165  C6   NGS 6  
NGS O1   O1   O 0 1 N N N 1.737  -0.075 5.717  1.969  2.195  -0.132 O1   NGS 7  
NGS O3   O3   O 0 1 N N N -1.548 -1.729 8.748  2.625  -2.566 0.378  O3   NGS 8  
NGS O5   O5   O 0 1 N N N 1.654  0.720  7.841  0.153  0.733  -0.028 O5   NGS 9  
NGS O6   O6   O 0 1 N N N 2.581  2.764  9.528  -2.664 0.403  -0.497 O6   NGS 10 
NGS N    N    N 0 1 N N N -0.812 -1.302 5.959  3.746  -0.039 -0.429 N    NGS 11 
NGS C    C    C 0 1 N N N -0.629 -2.562 5.426  4.611  0.824  0.139  C    NGS 12 
NGS O    O    O 0 1 N N N 0.183  -3.364 5.858  4.267  1.489  1.092  O    NGS 13 
NGS CH3  CH3  C 0 1 N N N -1.535 -2.850 4.253  6.008  0.962  -0.412 CH3  NGS 14 
NGS S    S    S 0 1 N N N 4.038  2.920  10.170 -4.115 0.436  -0.038 S    NGS 15 
NGS O7   O7   O 0 1 N N N 4.814  1.724  9.905  -4.501 -0.916 0.168  O7   NGS 16 
NGS O8   O8   O 0 1 N N N 3.918  3.109  11.603 -4.140 1.103  1.329  O8   NGS 17 
NGS O9   O9   O 0 1 N N N 4.704  4.067  9.585  -4.797 1.312  -0.925 O9   NGS 18 
NGS O4   O4   O 0 1 N Y N -0.850 0.481  10.502 -0.165 -2.915 -0.145 O4   NGS 19 
NGS H1   H1   H 0 1 N N N 0.208  1.136  6.394  1.500  0.811  -1.593 H1   NGS 20 
NGS H2   H2   H 0 1 N N N 0.671  -1.721 7.402  2.410  -0.058 1.189  H2   NGS 21 
NGS H3   H3   H 0 1 N N N -1.598 0.210  8.014  1.858  -1.692 -1.332 H3   NGS 22 
NGS H4   H4   H 0 1 N N N 0.623  -0.812 9.826  0.368  -1.571 1.332  H4   NGS 23 
NGS H5   H5   H 0 1 N N N 0.151  1.952  8.663  -0.450 -0.633 -1.457 H5   NGS 24 
NGS H6   H6   H 0 1 N N N 1.211  2.010  10.874 -2.285 -1.571 -0.018 H6   NGS 25 
NGS H6A  H6A  H 0 1 N N N 2.483  0.854  10.285 -1.861 -0.382 1.237  H6A  NGS 26 
NGS HO3  HO3  H 0 1 N N N -1.700 -2.301 8.005  2.329  -3.469 0.195  HO3  NGS 27 
NGS HN   HN   H 0 1 N N N -1.491 -0.679 5.570  4.022  -0.571 -1.192 HN   NGS 28 
NGS HH3  HH3  H 0 1 N N N -2.576 -2.920 4.602  6.132  0.290  -1.261 HH3  NGS 29 
NGS HH3A HH3A H 0 0 N N N -1.449 -2.038 3.516  6.170  1.990  -0.735 HH3A NGS 30 
NGS HH3B HH3B H 0 0 N N N -1.240 -3.802 3.787  6.730  0.706  0.363  HH3B NGS 31 
NGS HO4  HO4  H 0 1 N Y N -0.334 0.588  11.292 -1.081 -3.047 0.137  HO4  NGS 32 
NGS H14  H14  H 0 1 N N N 1.261  -0.164 4.900  1.445  2.927  -0.486 H14  NGS 33 
NGS H15  H15  H 0 1 N N N 3.892  2.263  12.033 -5.024 1.175  1.715  H15  NGS 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 
NGS C1  C2   SING N N 1  
NGS C1  O1   SING N N 2  
NGS C1  O5   SING N N 3  
NGS C1  H1   SING N N 4  
NGS C2  C3   SING N N 5  
NGS C2  N    SING N N 6  
NGS C2  H2   SING N N 7  
NGS C3  C4   SING N N 8  
NGS C3  O3   SING N N 9  
NGS C3  H3   SING N N 10 
NGS C4  C5   SING N N 11 
NGS C4  O4   SING N N 12 
NGS C4  H4   SING N N 13 
NGS C5  C6   SING N N 14 
NGS C5  O5   SING N N 15 
NGS C5  H5   SING N N 16 
NGS C6  O6   SING N N 17 
NGS C6  H6   SING N N 18 
NGS C6  H6A  SING N N 19 
NGS O3  HO3  SING N N 20 
NGS O6  S    SING N N 21 
NGS N   C    SING N N 22 
NGS N   HN   SING N N 23 
NGS C   O    DOUB N N 24 
NGS C   CH3  SING N N 25 
NGS CH3 HH3  SING N N 26 
NGS CH3 HH3A SING N N 27 
NGS CH3 HH3B SING N N 28 
NGS S   O7   DOUB N N 29 
NGS S   O8   SING N N 30 
NGS S   O9   DOUB N N 31 
NGS O4  HO4  SING N N 32 
NGS O1  H14  SING N N 33 
NGS O8  H15  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 
NGS SMILES           ACDLabs              10.04 O=S(=O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O                                                                                                         
NGS InChI            InChI                1.02b InChI=1/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8-/m1/s1/f/h9,14H 
NGS InChIKey         InChI                1.02b WJFVEEAIYIOATH-SDNXVGNPDB                                                                                                                    
NGS SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@H]1[C@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O                                                                                 
NGS SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O                                                                                        
NGS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O                                                                                   
NGS SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(C(C(OC1O)COS(=O)(=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 
NGS "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranose                             
NGS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxy-oxan-2-yl]methyl hydrogen sulfate" 
# 
