data_510
#

_chem_comp.id                                   510
_chem_comp.name                                 
;methyl
(2S,4R)-1-[(2S,3R,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfonyl-4-sulfamoyloxy-pyrrolidine-2-carbox
 ylate
;

_chem_comp.type                                 L-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C12 H22 N2 O12 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-07-08
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       450.439
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    510
_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       4ZWZ
_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
510  C1   C1   C  0  1  N  N  S  16.685   7.489  12.770  -1.574  -0.492  -0.977  C1   510   1  
510  C2   C2   C  0  1  N  N  R  15.422   7.735  12.117  -3.046  -0.884  -1.124  C2   510   2  
510  C3   C3   C  0  1  N  N  R  15.376   8.974  11.343  -3.759  -0.677   0.216  C3   510   3  
510  C4   C4   C  0  1  N  N  S  16.335  10.084  11.594  -3.586   0.781   0.653  C4   510   4  
510  C5   C5   C  0  1  N  N  S  17.201   9.991  12.868  -2.093   1.109   0.732  C5   510   5  
510  C6   C6   C  0  1  N  N  N  18.565  10.251  12.708  -1.913   2.581   1.109  C6   510   6  
510  O2   O2   O  0  1  N  N  N  15.166   6.576  11.274  -3.661  -0.067  -2.123  O2   510   7  
510  O3   O3   O  0  1  N  N  N  15.230   8.720   9.903  -5.149  -0.971   0.069  O3   510   8  
510  O4   O4   O  0  1  N  N  N  17.103  10.369  10.440  -4.215   1.642  -0.299  O4   510   9  
510  O6   O6   O  0  1  N  N  N  18.998  10.853  13.868  -0.522   2.863   1.277  O6   510  10  
510  O5   O5   O  0  1  N  N  N  17.081   8.633  13.495  -1.486   0.866  -0.539  O5   510  11  
510  SBN  SBN  S  0  1  N  N  N  16.309   6.417  14.210  -0.778  -1.574   0.242  SBN  510  12  
510  OAN  OAN  O  0  1  N  N  N  14.987   6.996  14.861  -1.302  -1.332   1.541  OAN  510  13  
510  OAO  OAO  O  0  1  N  N  N  17.582   6.572  15.188  -0.662  -2.896  -0.266  OAO  510  14  
510  N    N    N  0  1  N  N  N  16.104   5.097  13.789   0.783  -1.028   0.323  N    510  15  
510  CD1  CD1  C  0  1  N  N  N  15.518   4.361  14.561   1.259   0.094   1.152  CD1  510  16  
510  CG   CG   C  0  1  N  N  R  16.301   2.920  14.625   2.545   0.591   0.446  CG   510  17  
510  OD2  OD2  O  0  1  N  N  N  16.473   2.552  16.099   2.227   1.447  -0.654  OD2  510  18  
510  SBM  SBM  S  0  1  N  N  N  15.600   1.355  16.736   2.422   2.928  -0.361  SBM  510  19  
510  OAL  OAL  O  0  1  N  N  N  14.110   1.640  16.357   1.913   3.630  -1.488  OAL  510  20  
510  OAM  OAM  O  0  1  N  N  N  15.855   1.412  18.268   1.953   3.141   0.963  OAM  510  21  
510  NAF  NAF  N  0  1  N  N  N  16.068  -0.033  15.972   4.053   3.212  -0.332  NAF  510  22  
510  CB   CB   C  0  1  N  N  N  17.350   3.132  14.218   3.164  -0.742  -0.049  CB   510  23  
510  CA   CA   C  0  1  N  N  S  17.205   4.297  13.224   1.925  -1.586  -0.416  CA   510  24  
510  C    C    C  0  1  N  N  N  16.985   3.592  11.863   2.142  -3.022  -0.014  C    510  25  
510  O    O    O  0  1  N  N  N  17.743   3.783  11.013   1.420  -3.536   0.807  O    510  26  
510  OAS  OAS  O  0  1  N  N  N  15.919   2.721  11.670   3.139  -3.731  -0.568  OAS  510  27  
510  CAA  CAA  C  0  1  N  N  N  16.068   1.634  10.767   3.289  -5.108  -0.134  CAA  510  28  
510  H1   H1   H  0  1  N  N  N  17.459   7.018  12.146  -1.072  -0.596  -1.939  H1   510  29  
510  H2   H2   H  0  1  N  N  N  14.637   7.782  12.886  -3.116  -1.932  -1.416  H2   510  30  
510  H3   H3   H  0  1  N  N  N  14.407   9.413  11.622  -3.322  -1.336   0.966  H3   510  31  
510  H4   H4   H  0  1  N  N  N  15.704  10.970  11.757  -4.043   0.924   1.632  H4   510  32  
510  H5   H5   H  0  1  N  N  N  16.789  10.717  13.584  -1.622   0.480   1.487  H5   510  33  
510  H61  H6   H  0  1  N  N  N  19.112   9.311  12.543  -2.319   3.211   0.318  H61  510  34  
510  H62  H7   H  0  1  N  N  N  18.724  10.923  11.852  -2.440   2.784   2.042  H62  510  35  
510  HO2  H8   H  0  1  N  Y  N  14.340   6.691  10.820  -4.597  -0.262  -2.269  HO2  510  36  
510  HO3  H9   H  0  1  N  Y  N  15.204   9.547   9.436  -5.662  -0.860   0.881  HO3  510  37  
510  HO4  H10  H  0  1  N  Y  N  17.705  11.079  10.627  -4.145   2.583  -0.084  HO4  510  38  
510  HO6  H11  H  0  1  N  Y  N  19.925  11.046  13.798  -0.334   3.781   1.517  HO6  510  39  
510  H14  H14  H  0  1  N  N  N  15.500   4.816  15.562   0.512   0.887   1.182  H14  510  40  
510  H15  H15  H  0  1  N  N  N  15.695   2.161  14.108   3.208   1.093   1.150  H15  510  41  
510  H16  H16  H  0  1  N  N  N  15.550  -0.806  16.337   4.399   4.080  -0.593  H16  510  42  
510  H17  H17  H  0  1  N  N  N  15.893   0.052  14.991   4.662   2.511  -0.054  H17  510  43  
510  H18  H18  H  0  1  N  N  N  18.026   3.414  15.038   3.792  -0.575  -0.924  H18  510  44  
510  H19  H19  H  0  1  N  N  N  17.746   2.243  13.706   3.731  -1.223   0.748  H19  510  45  
510  H20  H20  H  0  1  N  N  N  18.137   4.881  13.194   1.740  -1.523  -1.488  H20  510  46  
510  H21  H21  H  0  1  N  N  N  15.135   1.052  10.736   4.129  -5.565  -0.658  H21  510  47  
510  H22  H22  H  0  1  N  N  N  16.292   2.021   9.762   3.475  -5.132   0.940  H22  510  48  
510  H23  H23  H  0  1  N  N  N  16.892   0.988  11.104   2.377  -5.661  -0.357  H23  510  49  
510  H12  H12  H  0  1  N  N  N  14.487   4.205  14.211   1.489  -0.250   2.160  H12  510  50  
#   #
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
510  C1   C2   SING  N  N   1  
510  C1   O5   SING  N  N   2  
510  C1   SBN  SING  N  N   3  
510  C2   C3   SING  N  N   4  
510  C2   O2   SING  N  N   5  
510  C3   C4   SING  N  N   6  
510  C3   O3   SING  N  N   7  
510  C4   C5   SING  N  N   8  
510  C4   O4   SING  N  N   9  
510  C5   C6   SING  N  N  10  
510  C5   O5   SING  N  N  11  
510  C6   O6   SING  N  N  12  
510  SBN  OAN  DOUB  N  N  13  
510  SBN  OAO  DOUB  N  N  14  
510  SBN  N    SING  N  N  15  
510  N    CD1  SING  N  N  16  
510  N    CA   SING  N  N  17  
510  CD1  CG   SING  N  N  18  
510  CG   OD2  SING  N  N  19  
510  CG   CB   SING  N  N  20  
510  OD2  SBM  SING  N  N  21  
510  SBM  OAL  DOUB  N  N  22  
510  SBM  OAM  DOUB  N  N  23  
510  SBM  NAF  SING  N  N  24  
510  CB   CA   SING  N  N  25  
510  CA   C    SING  N  N  26  
510  C    O    DOUB  N  N  27  
510  C    OAS  SING  N  N  28  
510  OAS  CAA  SING  N  N  29  
510  C1   H1   SING  N  N  30  
510  C2   H2   SING  N  N  31  
510  C3   H3   SING  N  N  32  
510  C4   H4   SING  N  N  33  
510  C5   H5   SING  N  N  34  
510  C6   H61  SING  N  N  35  
510  C6   H62  SING  N  N  36  
510  O2   HO2  SING  N  N  37  
510  O3   HO3  SING  N  N  38  
510  O4   HO4  SING  N  N  39  
510  O6   HO6  SING  N  N  40  
510  CD1  H14  SING  N  N  41  
510  CG   H15  SING  N  N  42  
510  NAF  H16  SING  N  N  43  
510  NAF  H17  SING  N  N  44  
510  CB   H18  SING  N  N  45  
510  CB   H19  SING  N  N  46  
510  CA   H20  SING  N  N  47  
510  CAA  H21  SING  N  N  48  
510  CAA  H22  SING  N  N  49  
510  CAA  H23  SING  N  N  50  
510  CD1  H12  SING  N  N  51  
#   #
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
510  InChI             InChI                 1.03   "InChI=1S/C12H22N2O12S2/c1-24-11(19)6-2-5(26-28(13,22)23)3-14(6)27(20,21)12-10(18)9(17)8(16)7(4-15)25-12/h5-10,12,15-18H,2-4H2,1H3,(H2,13,22,23)/t5-,6+,7+,8-,9-,10-,12+/m1/s1"  
510  InChIKey          InChI                 1.03   UAWWGJXMKLHLED-ROERLBIISA-N  
510  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)[C@@H]1C[C@H](CN1[S](=O)(=O)[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)O[S](N)(=O)=O"  
510  SMILES            CACTVS                3.385  "COC(=O)[CH]1C[CH](CN1[S](=O)(=O)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)O[S](N)(=O)=O"  
510  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)OS(=O)(=O)N"  
510  SMILES            "OpenEye OEToolkits"  1.9.2  "COC(=O)C1CC(CN1S(=O)(=O)C2C(C(C(C(O2)CO)O)O)O)OS(=O)(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          510
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.9.2
_pdbx_chem_comp_identifier.identifier       
;methyl
(2S,4R)-1-[(2S,3R,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfonyl-4-sulfamoyloxy-pyrrolidine-2-carbox
ylate
;

#   #
loop_
_pdbx_chem_comp_feature.comp_id
_pdbx_chem_comp_feature.type
_pdbx_chem_comp_feature.value
_pdbx_chem_comp_feature.source
_pdbx_chem_comp_feature.support
510  "CARBOHYDRATE ISOMER"                  L         PDB  ?  
510  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
510  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
510  "CARBOHYDRATE PRIMARY CARBONYL GROUP"  aldose    PDB  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
510  "Create component"          2015-07-08  RCSB  
510  "Initial release"           2015-08-05  RCSB  
510  "Other modification"        2020-07-03  RCSB  
510  "Modify name"               2020-07-17  RCSB  
510  "Modify internal type"      2020-07-17  RCSB  
510  "Modify linking type"       2020-07-17  RCSB  
510  "Modify atom id"            2020-07-17  RCSB  
510  "Modify component atom id"  2020-07-17  RCSB  
510  "Modify leaving atom flag"  2020-07-17  RCSB  
##
