data_SGN
# 
_chem_comp.id                                    SGN 
_chem_comp.name                                  N,O6-DISULFO-GLUCOSAMINE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H13 N O11 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                        339.298 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SGN 
_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        1BFB 
_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 
SGN C1   C1   C 0 1 N N S -4.039 1.900  54.707 1.114  0.508  -0.786 C1   SGN 1  
SGN C2   C2   C 0 1 N N R -2.975 2.992  54.913 0.056  0.033  -1.785 C2   SGN 2  
SGN C3   C3   C 0 1 N N R -2.089 3.126  53.683 -1.330 0.437  -1.276 C3   SGN 3  
SGN C4   C4   C 0 1 N N S -1.479 1.780  53.270 -1.499 -0.090 0.152  C4   SGN 4  
SGN C5   C5   C 0 1 N N R -2.675 0.849  53.016 -0.325 0.394  1.005  C5   SGN 5  
SGN C6   C6   C 0 1 N N N -2.305 -0.506 52.459 -0.503 -0.100 2.442  C6   SGN 6  
SGN N    N    N 0 1 N N N -3.636 4.280  55.109 0.300  0.654  -3.089 N    SGN 7  
SGN O1   O1   O 0 1 N Y N -5.172 2.314  53.931 1.024  1.927  -0.638 O1   SGN 8  
SGN O3   O3   O 0 1 N N N -1.059 4.018  53.988 -2.337 -0.126 -2.118 O3   SGN 9  
SGN O4   O4   O 0 1 N N N -0.698 1.991  52.063 -2.724 0.399  0.702  O4   SGN 10 
SGN O5   O5   O 0 1 N N N -3.435 0.686  54.234 0.897  -0.114 0.477  O5   SGN 11 
SGN O6   O6   O 0 1 N N N -2.311 -1.427 53.544 0.588  0.356  3.243  O6   SGN 12 
SGN S1   S1   S 0 1 N N N -3.594 5.097  56.697 0.589  -0.293 -4.416 S1   SGN 13 
SGN O1S  O1S  O 0 1 N N N -4.589 4.513  57.538 0.607  0.592  -5.527 O1S  SGN 14 
SGN O2S  O2S  O 0 1 N N N -3.858 6.495  56.527 1.646  -1.167 -4.044 O2S  SGN 15 
SGN O3S  O3S  O 0 1 N N N -2.310 4.935  57.320 -0.630 -1.181 -4.616 O3S  SGN 16 
SGN S2   S2   S 0 1 N N N -0.766 -1.852 54.290 0.350  -0.167 4.652  S2   SGN 17 
SGN O4S  O4S  O 0 1 N N N -0.230 -2.922 53.489 1.088  0.689  5.512  O4S  SGN 18 
SGN O5S  O5S  O 0 1 N N N -0.961 -2.294 55.649 -1.045 -0.417 4.740  O5S  SGN 19 
SGN O6S  O6S  O 0 1 N N N 0.111  -0.705 54.296 1.021  -1.530 4.750  O6S  SGN 20 
SGN H1   H1   H 0 1 N N N -4.478 1.691  55.710 2.105  0.245  -1.155 H1   SGN 21 
SGN H2   H2   H 0 1 N N N -2.359 2.707  55.798 0.108  -1.051 -1.882 H2   SGN 22 
SGN H3   H3   H 0 1 N N N -2.709 3.492  52.832 -1.418 1.523  -1.278 H3   SGN 23 
SGN H4   H4   H 0 1 N N N -0.803 1.338  54.039 -1.515 -1.180 0.139  H4   SGN 24 
SGN H5   H5   H 0 1 N N N -3.287 1.346  52.228 -0.297 1.484  0.998  H5   SGN 25 
SGN H61  1H6  H 0 1 N N N -2.960 -0.823 51.614 -1.438 0.287  2.847  H61  SGN 26 
SGN H62  2H6  H 0 1 N N N -1.340 -0.498 51.899 -0.529 -1.190 2.451  H62  SGN 27 
SGN HN   HN   H 0 1 N N N -4.611 4.182  54.827 0.291  1.620  -3.176 HN   SGN 28 
SGN HO1  HO1  H 0 1 N N N -5.829 1.639  53.803 1.707  2.186  -0.004 HO1  SGN 29 
SGN HO3  HO3  H 0 1 N N N -0.505 4.101  53.220 -3.190 0.143  -1.753 HO3  SGN 30 
SGN HO4  HO4  H 0 1 N N N -0.320 1.157  51.807 -2.786 0.049  1.602  HO4  SGN 31 
SGN HOS3 3HOS H 0 0 N N N -2.287 5.369  58.164 -0.453 -1.730 -5.392 HOS3 SGN 32 
SGN HOS6 6HOS H 0 0 N N N 0.941  -0.933 54.697 0.864  -1.854 5.647  HOS6 SGN 33 
# 
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 
SGN C1  C2   SING N N 1  
SGN C1  O1   SING N N 2  
SGN C1  O5   SING N N 3  
SGN C1  H1   SING N N 4  
SGN C2  C3   SING N N 5  
SGN C2  N    SING N N 6  
SGN C2  H2   SING N N 7  
SGN C3  C4   SING N N 8  
SGN C3  O3   SING N N 9  
SGN C3  H3   SING N N 10 
SGN C4  C5   SING N N 11 
SGN C4  O4   SING N N 12 
SGN C4  H4   SING N N 13 
SGN C5  C6   SING N N 14 
SGN C5  O5   SING N N 15 
SGN C5  H5   SING N N 16 
SGN C6  O6   SING N N 17 
SGN C6  H61  SING N N 18 
SGN C6  H62  SING N N 19 
SGN N   S1   SING N N 20 
SGN N   HN   SING N N 21 
SGN O1  HO1  SING N N 22 
SGN O3  HO3  SING N N 23 
SGN O4  HO4  SING N N 24 
SGN O6  S2   SING N N 25 
SGN S1  O1S  DOUB N N 26 
SGN S1  O2S  DOUB N N 27 
SGN S1  O3S  SING N N 28 
SGN O3S HOS3 SING N N 29 
SGN S2  O4S  DOUB N N 30 
SGN S2  O5S  DOUB N N 31 
SGN S2  O6S  SING N N 32 
SGN O6S HOS6 SING N N 33 
# 
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 
SGN SMILES           ACDLabs              10.04 O=S(=O)(O)OCC1OC(O)C(NS(=O)(=O)O)C(O)C1O                                                                                                      
SGN InChI            InChI                1.02b InChI=1/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1/f/h11,14H 
SGN InChIKey         InChI                1.02b DQTRACMFIGDHSN-UMNGAVDNDF                                                                                                                     
SGN SMILES_CANONICAL CACTVS               3.341 O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O                                                                             
SGN SMILES           CACTVS               3.341 O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O)(=O)=O                                                                                   
SGN 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)OS(=O)(=O)O                                                                            
SGN SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)O)OS(=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 
SGN "SYSTEMATIC NAME" ACDLabs              10.04 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose                         
SGN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid" 
# 
