data_OSW
#

_chem_comp.id                                   OSW
_chem_comp.name                                 "Metala-Carborane di-propyl-sulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H16 B18 Co N2 O4 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   6
_chem_comp.pdbx_initial_date                    2020-04-02
_chem_comp.pdbx_modified_date                   2020-09-04
_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                       545.906
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OSW
_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       6YJ3
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
OSW  O12  O1   O   0  1  N  N  N   3.051  38.700  -2.343   3.051  38.700  -2.343  O12  OSW   1  
OSW  B9   B1   B   0  1  N  N  N   6.008  44.413  -4.849   6.008  44.413  -4.849  B9   OSW   2  
OSW  B1   B2   B   0  1  N  N  N   4.930  45.209  -3.657   4.930  45.209  -3.657  B1   OSW   3  
OSW  B2   B3   B   0  1  N  N  N   5.876  43.767  -3.189   5.876  43.767  -3.189  B2   OSW   4  
OSW  B4   B4   B   0  1  N  N  N   5.950  46.176  -4.743   5.950  46.176  -4.743  B4   OSW   5  
OSW  B6   B5   B   0  1  N  N  N   7.512  45.325  -4.930   7.512  45.325  -4.930  B6   OSW   6  
OSW  B8   B6   B   0  1  N  N  N   7.461  43.825  -3.964   7.461  43.825  -3.964  B8   OSW   7  
OSW  B3   B7   B   0  1  N  N  N   7.267  44.319  -2.222   7.267  44.319  -2.222  B3   OSW   8  
OSW  B7   B8   B   0  1  N  N  N   8.274  45.300  -3.295   8.274  45.300  -3.295  B7   OSW   9  
OSW  C56  C1   C   1  1  N  N  N   7.072  46.024  -2.249   7.072  46.024  -2.249  C56  OSW  10  
OSW  B5   B9   B   0  1  N  N  N   7.366  46.684  -3.844   7.366  46.684  -3.844  B5   OSW  11  
OSW  C51  C2   C   2  1  N  N  N   5.782  46.585  -3.099   5.782  46.585  -3.099  C51  OSW  12  
OSW  C7   C3   C   0  1  N  N  N   5.034  47.899  -2.828   5.034  47.899  -2.828  C7   OSW  13  
OSW  C8   C4   C   0  1  N  N  N   5.651  49.196  -3.361   5.651  49.196  -3.361  C8   OSW  14  
OSW  C9   C5   C   0  1  N  N  N   4.869  50.434  -2.938   4.869  50.434  -2.938  C9   OSW  15  
OSW  S2   S1   S   0  1  N  N  N   3.177  50.536  -3.627   3.177  50.536  -3.627  S2   OSW  16  
OSW  O21  O2   O   0  1  N  N  N   2.709  51.981  -3.321   2.709  51.981  -3.321  O21  OSW  17  
OSW  O22  O3   O   0  1  N  N  N   3.296  50.176  -5.077   3.296  50.176  -5.077  O22  OSW  18  
OSW  N2   N1   N   0  1  N  N  N   2.260  49.686  -2.731   2.260  49.686  -2.731  N2   OSW  19  
OSW  S1   S2   S   0  1  N  N  N   1.817  39.495  -2.531   1.817  39.495  -2.531  S1   OSW  20  
OSW  O11  O4   O   0  1  N  N  N   1.133  39.265  -3.830   1.133  39.265  -3.830  O11  OSW  21  
OSW  N1   N2   N   0  1  N  N  N   0.796  39.341  -1.311   0.796  39.341  -1.311  N1   OSW  22  
OSW  C5   C6   C   0  1  N  N  N   2.255  41.216  -2.747   2.255  41.216  -2.747  C5   OSW  23  
OSW  C4   C7   C   0  1  N  N  N   2.791  41.857  -1.559   2.791  41.857  -1.559  C4   OSW  24  
OSW  C3   C8   C   0  1  N  N  N   2.819  43.368  -1.909   2.819  43.368  -1.909  C3   OSW  25  
OSW  C52  C9   C   2  1  N  N  N   3.605  44.171  -0.853   3.605  44.171  -0.853  C52  OSW  26  
OSW  C50  C10  C   1  1  N  N  N   5.032  43.739  -0.162   5.032  43.739  -0.162  C50  OSW  27  
OSW  B15  B10  B   0  1  N  N  N   5.082  43.956   1.489   5.082  43.956   1.489  B15  OSW  28  
OSW  B17  B11  B   0  1  N  N  N   4.974  45.693   1.707   4.974  45.693   1.707  B17  OSW  29  
OSW  B14  B12  B   0  1  N  N  N   6.054  45.028   0.409   6.054  45.028   0.409  B14  OSW  30  
OSW  B18  B13  B   0  1  N  N  N   5.042  46.406   0.061   5.042  46.406   0.061  B18  OSW  31  
OSW  B11  B14  B   0  1  N  N  N   3.519  46.238   0.938   3.519  46.238   0.938  B11  OSW  32  
OSW  B10  B15  B   0  1  N  N  N   3.573  45.844  -0.828   3.573  45.844  -0.828  B10  OSW  33  
OSW  CO   CO1  CO  0  0  N  N  N   5.404  45.102  -1.600   5.404  45.102  -1.600  CO   OSW  34  
OSW  B16  B16  B   0  1  N  N  N   3.493  44.744   1.913   3.493  44.744   1.913  B16  OSW  35  
OSW  B13  B17  B   0  1  N  N  N   3.587  43.446   0.751   3.587  43.446   0.751  B13  OSW  36  
OSW  B12  B18  B   0  1  N  N  N   2.598  44.825   0.319   2.598  44.825   0.319  B12  OSW  37  
OSW  H4   H4   H   0  1  N  N  N   4.033  47.805  -3.274   4.033  47.805  -3.274  H4   OSW  38  
OSW  H5   H5   H   0  1  N  N  N   4.941  48.004  -1.737   4.941  48.004  -1.737  H5   OSW  39  
OSW  H6   H6   H   0  1  N  N  N   6.679  49.281  -2.978   6.679  49.281  -2.978  H6   OSW  40  
OSW  H7   H7   H   0  1  N  N  N   5.672  49.151  -4.460   5.672  49.151  -4.460  H7   OSW  41  
OSW  H8   H8   H   0  1  N  N  N   4.794  50.434  -1.841   4.793  50.434  -1.841  H8   OSW  42  
OSW  H9   H9   H   0  1  N  N  N   5.428  51.322  -3.267   5.428  51.322  -3.267  H9   OSW  43  
OSW  H10  H10  H   0  1  N  N  N   1.324  49.721  -3.082   1.324  49.721  -3.082  H10  OSW  44  
OSW  H11  H11  H   0  1  N  N  N   2.580  48.739  -2.730   2.580  48.739  -2.730  H11  OSW  45  
OSW  H12  H12  H   0  1  N  N  N  -0.018  39.895  -1.485  -0.018  39.895  -1.485  H12  OSW  46  
OSW  H13  H13  H   0  1  N  N  N   0.532  38.381  -1.217   0.532  38.381  -1.217  H13  OSW  47  
OSW  H14  H14  H   0  1  N  N  N   3.012  41.280  -3.543   3.012  41.280  -3.543  H14  OSW  48  
OSW  H15  H15  H   0  1  N  N  N   1.352  41.764  -3.055   1.352  41.764  -3.055  H15  OSW  49  
OSW  H16  H16  H   0  1  N  N  N   2.141  41.671  -0.691   2.141  41.671  -0.691  H16  OSW  50  
OSW  H17  H17  H   0  1  N  N  N   3.805  41.489  -1.343   3.805  41.489  -1.343  H17  OSW  51  
OSW  H18  H18  H   0  1  N  N  N   3.298  43.500  -2.890   3.299  43.500  -2.890  H18  OSW  52  
OSW  H19  H19  H   0  1  N  N  N   1.787  43.746  -1.952   1.787  43.745  -1.952  H19  OSW  53  
#   #
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
OSW  O12  S1   DOUB  N  N   1  
OSW  B9   B1   SING  N  N   2  
OSW  B9   B2   SING  N  N   3  
OSW  B9   B4   SING  N  N   4  
OSW  B9   B6   SING  N  N   5  
OSW  B1   B2   SING  N  N   6  
OSW  B1   B4   SING  N  N   7  
OSW  B1   C51  SING  N  N   8  
OSW  B1   CO   SING  N  N   9  
OSW  B2   B8   SING  N  N  10  
OSW  B2   B3   SING  N  N  11  
OSW  B2   CO   SING  N  N  12  
OSW  B4   B6   SING  N  N  13  
OSW  B4   B5   SING  N  N  14  
OSW  B4   C51  SING  N  N  15  
OSW  B6   B8   SING  N  N  16  
OSW  B6   B5   SING  N  N  17  
OSW  B3   B7   SING  N  N  18  
OSW  B3   C56  SING  N  N  19  
OSW  B3   CO   SING  N  N  20  
OSW  B7   B5   SING  N  N  21  
OSW  C56  C51  SING  N  N  22  
OSW  C56  CO   SING  N  N  23  
OSW  C51  C7   SING  N  N  24  
OSW  C51  CO   SING  N  N  25  
OSW  C7   C8   SING  N  N  26  
OSW  C8   C9   SING  N  N  27  
OSW  C9   S2   SING  N  N  28  
OSW  S2   O21  DOUB  N  N  29  
OSW  S2   O22  DOUB  N  N  30  
OSW  S2   N2   SING  N  N  31  
OSW  S1   O11  DOUB  N  N  32  
OSW  S1   N1   SING  N  N  33  
OSW  S1   C5   SING  N  N  34  
OSW  C5   C4   SING  N  N  35  
OSW  C4   C3   SING  N  N  36  
OSW  C3   C52  SING  N  N  37  
OSW  C52  C50  SING  N  N  38  
OSW  C52  B10  SING  N  N  39  
OSW  C52  CO   SING  N  N  40  
OSW  C52  B12  SING  N  N  41  
OSW  C50  B15  SING  N  N  42  
OSW  C50  B14  SING  N  N  43  
OSW  C50  CO   SING  N  N  44  
OSW  C50  B13  SING  N  N  45  
OSW  B15  B17  SING  N  N  46  
OSW  B15  B13  SING  N  N  47  
OSW  B17  B11  SING  N  N  48  
OSW  B17  B16  SING  N  N  49  
OSW  B14  B18  SING  N  N  50  
OSW  B14  CO   SING  N  N  51  
OSW  B18  B11  SING  N  N  52  
OSW  B18  CO   SING  N  N  53  
OSW  B11  B16  SING  N  N  54  
OSW  B10  CO   SING  N  N  55  
OSW  B16  B13  SING  N  N  56  
OSW  B13  B12  SING  N  N  57  
OSW  C7   H4   SING  N  N  58  
OSW  C7   H5   SING  N  N  59  
OSW  C8   H6   SING  N  N  60  
OSW  C8   H7   SING  N  N  61  
OSW  C9   H8   SING  N  N  62  
OSW  C9   H9   SING  N  N  63  
OSW  N2   H10  SING  N  N  64  
OSW  N2   H11  SING  N  N  65  
OSW  N1   H12  SING  N  N  66  
OSW  N1   H13  SING  N  N  67  
OSW  C5   H14  SING  N  N  68  
OSW  C5   H15  SING  N  N  69  
OSW  C4   H16  SING  N  N  70  
OSW  C4   H17  SING  N  N  71  
OSW  C3   H18  SING  N  N  72  
OSW  C3   H19  SING  N  N  73  
OSW  B5   C56  SING  N  N  74  
OSW  B7   C56  SING  N  N  75  
OSW  B5   C51  SING  N  N  76  
OSW  B3   B8   SING  N  N  77  
OSW  B7   B8   SING  N  N  78  
OSW  B8   B9   SING  N  N  79  
OSW  B7   B6   SING  N  N  80  
OSW  B17  B18  SING  N  N  81  
OSW  B10  B11  SING  N  N  82  
OSW  B10  B12  SING  N  N  83  
OSW  B11  B12  SING  N  N  84  
OSW  B14  B17  SING  N  N  85  
OSW  B14  B15  SING  N  N  86  
OSW  B12  B16  SING  N  N  87  
OSW  B13  C52  SING  N  N  88  
OSW  B15  B16  SING  N  N  89  
OSW  B18  B10  SING  N  N  90  
#   #
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
OSW  InChI             InChI                 1.03   "InChI=1S/2C5H8B9NO2S.Co/c2*15-18(16,17)3-1-2-5-4-6-8-7(5)11(5)9(4,5)10(4,6)12(6,8)13(7,8,11)14(9,10,11)12;/h2*1-3H2,(H2,15,16,17);/q;;+6"  
OSW  InChIKey          InChI                 1.03   DXWIVFNCHIEEQK-UHFFFAOYSA-N  
OSW  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)CCC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CCC[S](N)(=O)=O"  
OSW  SMILES            CACTVS                3.385  "N[S](=O)(=O)CCC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CCC[S](N)(=O)=O"  
OSW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "B1234B567B189B212B33%10B454B656B787B911[C+2]232([C+]4%105[Co]76121234B567B118B559B66%10B272B667B%1055B911B565[C+]318[C+2]4752CCCS(=O)(=O)N)CCCS(=O)(=O)N"  
OSW  SMILES            "OpenEye OEToolkits"  2.0.7  "B1234B567B189B212B33%10B454B656B787B911[C+2]232([C+]4%105[Co]76121234B567B118B559B66%10B272B667B%1055B911B565[C+]318[C+2]4752CCCS(=O)(=O)N)CCCS(=O)(=O)N"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OSW  "Create component"  2020-04-02  PDBE  
OSW  "Initial release"   2020-09-09  RCSB  
##
