data_GNS
# 
_chem_comp.id                                    GNS 
_chem_comp.name                                  N-SULFO-ALPHA-D-GLUCOSAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H13 N O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-10-31 
_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                        259.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GNS 
_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        2ERM 
_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 
GNS C1  C1  C 0 1 N N S 12.598 10.941 9.531  0.400  1.178  0.190  C1  GNS 1  
GNS C2  C2  C 0 1 N N R 13.090 11.551 8.210  -0.324 -0.143 -0.079 C2  GNS 2  
GNS N   N   N 0 1 N N N 12.063 11.555 7.139  -1.593 -0.165 0.652  N   GNS 3  
GNS S1  S1  S 0 1 N N N 11.250 12.992 7.030  -2.992 0.299  -0.103 S1  GNS 4  
GNS O1S O1S O 0 1 N N N 10.464 12.761 5.847  -3.264 -0.706 -1.213 O1S GNS 5  
GNS O2S O2S O 0 1 N N N 10.452 13.027 8.227  -4.027 0.109  0.852  O2S GNS 6  
GNS O3S O3S O 0 1 N N N 12.264 13.995 6.907  -2.690 1.524  -0.756 O3S GNS 7  
GNS C3  C3  C 0 1 N N R 14.321 10.778 7.728  0.562  -1.303 0.391  C3  GNS 8  
GNS O3  O3  O 0 1 N N N 14.728 11.357 6.500  -0.035 -2.545 0.013  O3  GNS 9  
GNS C4  C4  C 0 1 N N S 15.424 10.852 8.805  1.938  -1.167 -0.270 C4  GNS 10 
GNS C5  C5  C 0 1 N N R 14.867 10.651 10.226 2.492  0.231  0.015  C5  GNS 11 
GNS O5  O5  O 0 1 N N N 13.606 11.252 10.484 1.624  1.216  -0.543 O5  GNS 12 
GNS C6  C6  C 0 1 N N N 15.892 11.131 11.256 3.881  0.365  -0.611 C6  GNS 13 
GNS O6  O6  O 0 1 N N N 16.046 12.532 11.173 4.449  1.625  -0.245 O6  GNS 14 
GNS O4  O4  O 0 1 N N N 16.391 9.782  8.706  2.825  -2.151 0.266  O4  GNS 15 
GNS O1  O1  O 0 1 N N N 12.406 9.539  9.396  0.679  1.289  1.587  O1  GNS 16 
GNS H1  H1  H 0 1 N N N 11.623 11.345 9.841  -0.234 2.008  -0.121 H1  GNS 17 
GNS H2  H2  H 0 1 N N N 13.334 12.603 8.417  -0.517 -0.242 -1.148 H2  GNS 18 
GNS HN  HN  H 0 1 N N N 12.519 11.385 6.265  -1.613 -0.450 1.579  HN  GNS 19 
GNS H1S H1S H 0 1 N N N 9.545  12.710 6.082  -4.082 -0.428 -1.647 H1S GNS 20 
GNS H3  H3  H 0 1 N N N 14.102 9.712  7.566  0.670  -1.264 1.475  H3  GNS 21 
GNS HO3 HO3 H 0 1 N N N 14.819 12.297 6.607  0.554  -3.245 0.328  HO3 GNS 22 
GNS H4  H4  H 0 1 N N N 15.865 11.845 8.635  1.842  -1.310 -1.346 H4  GNS 23 
GNS H5  H5  H 0 1 N N N 14.687 9.569  10.311 2.563  0.380  1.092  H5  GNS 24 
GNS H61 1H6 H 0 1 N N N 16.860 10.650 11.051 3.799  0.305  -1.696 H61 GNS 25 
GNS H62 2H6 H 0 1 N N N 15.545 10.864 12.265 4.521  -0.440 -0.250 H62 GNS 26 
GNS H6O H6O H 0 1 N N N 16.081 12.900 12.048 5.322  1.668  -0.659 H6O GNS 27 
GNS HO4 HO4 H 0 1 N N N 16.603 9.630  7.793  3.677  -2.029 -0.175 HO4 GNS 28 
GNS HO1 HO1 H 0 1 N N N 12.363 9.312  8.474  1.130  2.135  1.715  HO1 GNS 29 
# 
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 
GNS C1  C2  SING N N 1  
GNS C1  O5  SING N N 2  
GNS C1  O1  SING N N 3  
GNS C1  H1  SING N N 4  
GNS C2  N   SING N N 5  
GNS C2  C3  SING N N 6  
GNS C2  H2  SING N N 7  
GNS N   S1  SING N N 8  
GNS N   HN  SING N N 9  
GNS S1  O1S SING N N 10 
GNS S1  O2S DOUB N N 11 
GNS S1  O3S DOUB N N 12 
GNS O1S H1S SING N N 13 
GNS C3  O3  SING N N 14 
GNS C3  C4  SING N N 15 
GNS C3  H3  SING N N 16 
GNS O3  HO3 SING N N 17 
GNS C4  C5  SING N N 18 
GNS C4  O4  SING N N 19 
GNS C4  H4  SING N N 20 
GNS C5  O5  SING N N 21 
GNS C5  C6  SING N N 22 
GNS C5  H5  SING N N 23 
GNS C6  O6  SING N N 24 
GNS C6  H61 SING N N 25 
GNS C6  H62 SING N N 26 
GNS O6  H6O SING N N 27 
GNS O4  HO4 SING N N 28 
GNS O1  HO1 SING N N 29 
# 
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 
GNS SMILES           ACDLabs              10.04 O=S(=O)(O)NC1C(O)C(O)C(OC1O)CO                                                                                   
GNS InChI            InChI                1.02b InChI=1/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6+/m1/s1/f/h12H 
GNS InChIKey         InChI                1.02b PRDZVHCOEWJPOB-YQSGDHERDY                                                                                        
GNS SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](O)[C@H](N[S](O)(=O)=O)[C@@H](O)[C@@H]1O                                                           
GNS SMILES           CACTVS               3.341 OC[CH]1O[CH](O)[CH](N[S](O)(=O)=O)[CH](O)[CH]1O                                                                  
GNS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O)O                                                         
GNS SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)NS(=O)(=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 
GNS "SYSTEMATIC NAME" ACDLabs              10.04 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose                                  
GNS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamic acid" 
# 
