data_ASG
# 
_chem_comp.id                                    ASG 
_chem_comp.name                                  2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE-4-SULFATE 
_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                         ? 
_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                         NGL 
_chem_comp.formula_weight                        301.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ASG 
_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        1C4S 
_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 
ASG C1  C1  C 0 1 N N R 8.940  4.592 3.112 1.469  -0.128 1.544  C1  ASG 1  
ASG C2  C2  C 0 1 N N R 8.660  3.544 4.180 -0.059 -0.171 1.561  C2  ASG 2  
ASG C3  C3  C 0 1 N N R 9.209  3.992 5.525 -0.547 -1.128 0.467  C3  ASG 3  
ASG C4  C4  C 0 1 N N R 10.680 4.365 5.398 0.081  -0.707 -0.866 C4  ASG 4  
ASG C5  C5  C 0 1 N N R 10.875 5.363 4.262 1.600  -0.624 -0.700 C5  ASG 5  
ASG C6  C6  C 0 1 N N N 12.332 5.686 4.010 2.236  -0.235 -2.036 C6  ASG 6  
ASG C7  C7  C 0 1 N N N 6.729  2.016 4.112 -0.765 0.237  3.857  C7  ASG 7  
ASG C8  C8  C 0 1 N N N 5.226  1.919 4.217 -1.240 -0.250 5.202  C8  ASG 8  
ASG O1  O1  O 0 1 N N N 8.543  4.083 1.883 1.932  0.739  2.580  O1  ASG 9  
ASG N   N   N 0 1 N N N 7.203  3.303 4.262 -0.522 -0.645 2.868  N   ASG 10 
ASG O3  O3  O 0 1 N Y N 9.059  2.940 6.480 -1.971 -1.066 0.367  O3  ASG 11 
ASG O4  O4  O 0 1 N N N 11.466 3.204 5.137 -0.428 0.570  -1.253 O4  ASG 12 
ASG O5  O5  O 0 1 N N N 10.348 4.829 3.039 1.925  0.357  0.282  O5  ASG 13 
ASG O6  O6  O 0 1 N N N 12.791 5.138 2.775 3.655  -0.163 -1.885 O6  ASG 14 
ASG O7  O7  O 0 1 N N N 7.450  1.051 3.917 -0.600 1.423  3.666  O7  ASG 15 
ASG OSA OSA O 0 1 N N N 11.471 2.970 7.618 -2.379 -0.418 -2.364 OSA ASG 16 
ASG OSB OSB O 0 1 N N N 13.135 1.828 6.375 -1.535 1.677  -3.002 OSB ASG 17 
ASG OSC OSC O 0 1 N N N 10.889 1.084 6.313 -0.250 -0.467 -3.351 OSC ASG 18 
ASG S   S   S 0 1 N N N 11.747 2.250 6.389 -1.107 0.383  -2.602 S   ASG 19 
ASG H1  H1  H 0 1 N N N 8.395  5.532 3.360 1.862  -1.131 1.709  H1  ASG 20 
ASG H2  H2  H 0 1 N N N 9.170  2.592 3.903 -0.455 0.827  1.375  H2  ASG 21 
ASG H3  H3  H 0 1 N N N 8.639  4.887 5.866 -0.241 -2.145 0.711  H3  ASG 22 
ASG H4  H4  H 0 1 N N N 11.006 4.825 6.359 -0.161 -1.444 -1.632 H4  ASG 23 
ASG H5  H5  H 0 1 N N N 10.341 6.291 4.574 1.984  -1.594 -0.384 H5  ASG 24 
ASG H6A H6A H 0 1 N N N 12.518 6.784 4.061 1.988  -0.984 -2.788 H6A ASG 25 
ASG H6B H6B H 0 1 N N N 12.973 5.359 4.861 1.854  0.735  -2.351 H6B ASG 26 
ASG H8A H8A H 0 1 N N N 4.842  0.878 4.095 -1.381 0.600  5.868  H8A ASG 27 
ASG H8B H8B H 0 1 N N N 4.865  2.365 5.173 -2.186 -0.779 5.083  H8B ASG 28 
ASG H8C H8C H 0 1 N N N 4.732  2.610 3.494 -0.497 -0.925 5.627  H8C ASG 29 
ASG HO1 HO1 H 0 1 N N N 8.717  4.737 1.216 2.898  0.739  2.535  HO1 ASG 30 
ASG HN  HN  H 0 1 N N N 6.513  4.036 4.424 -0.653 -1.593 3.021  HN  ASG 31 
ASG HO3 HO3 H 0 1 N N N 9.402  3.220 7.320 -2.323 -1.338 1.225  HO3 ASG 32 
ASG HO6 HO6 H 0 1 N N N 13.705 5.340 2.616 4.016  0.083  -2.747 HO6 ASG 33 
ASG HOA HOA H 0 1 N N N 11.638 2.403 8.361 -2.803 -0.531 -3.226 HOA ASG 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 
ASG C1  C2  SING N N 1  
ASG C1  O1  SING N N 2  
ASG C1  O5  SING N N 3  
ASG C1  H1  SING N N 4  
ASG C2  C3  SING N N 5  
ASG C2  N   SING N N 6  
ASG C2  H2  SING N N 7  
ASG C3  C4  SING N N 8  
ASG C3  O3  SING N N 9  
ASG C3  H3  SING N N 10 
ASG C4  C5  SING N N 11 
ASG C4  O4  SING N N 12 
ASG C4  H4  SING N N 13 
ASG C5  C6  SING N N 14 
ASG C5  O5  SING N N 15 
ASG C5  H5  SING N N 16 
ASG C6  O6  SING N N 17 
ASG C6  H6A SING N N 18 
ASG C6  H6B SING N N 19 
ASG C7  C8  SING N N 20 
ASG C7  N   SING N N 21 
ASG C7  O7  DOUB N N 22 
ASG C8  H8A SING N N 23 
ASG C8  H8B SING N N 24 
ASG C8  H8C SING N N 25 
ASG O1  HO1 SING N N 26 
ASG N   HN  SING N N 27 
ASG O3  HO3 SING N N 28 
ASG O4  S   SING N N 29 
ASG O6  HO6 SING N N 30 
ASG OSA S   SING N N 31 
ASG OSA HOA SING N N 32 
ASG OSB S   DOUB N N 33 
ASG OSC S   DOUB 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 
ASG SMILES           ACDLabs              10.04 O=S(=O)(O)OC1C(OC(O)C(NC(=O)C)C1O)CO                                                                                                            
ASG 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 
ASG InChIKey         InChI                1.02b WHCJUIFHMJFEFZ-QUMDZLEQDD                                                                                                                       
ASG 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                                                                                     
ASG SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[S](O)(=O)=O)[CH]1O                                                                                           
ASG 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                                                                                       
ASG 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 
ASG "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-2-deoxy-4-O-sulfo-beta-D-galactopyranose                                   
ASG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate" 
# 
