data_P82
#

_chem_comp.id                                   P82
_chem_comp.name                                 "Para-Carborane di-propyl-sulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H16 B10 N2 O4 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-16
_chem_comp.pdbx_modified_date                   2020-08-14
_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                       376.464
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    P82
_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       6YOK
_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
P82  O22  O1   O  0  1  N  N  N   3.840  12.782  82.586   3.840  12.782  82.586  O22  P82   1  
P82  S2   S1   S  0  1  N  N  N   3.156  13.291  83.837   3.156  13.291  83.837  S2   P82   2  
P82  O21  O2   O  0  1  N  N  N   3.813  12.748  85.081   3.813  12.748  85.081  O21  P82   3  
P82  N2   N1   N  0  1  N  N  N   3.037  14.850  83.767   3.037  14.850  83.767  N2   P82   4  
P82  C25  C1   C  0  1  N  N  N   1.493  12.598  83.816   1.493  12.598  83.816  C25  P82   5  
P82  C24  C2   C  0  1  N  N  N   1.605  11.100  83.873   1.605  11.100  83.873  C24  P82   6  
P82  C23  C3   C  0  1  N  N  N   0.214  10.552  83.685   0.214  10.552  83.685  C23  P82   7  
P82  C2   C4   C  0  1  N  N  N   0.140   9.062  83.710   0.140   9.062  83.710  C2   P82   8  
P82  B9   B1   B  0  1  N  N  N   1.459   7.955  84.166   1.459   7.955  84.166  B9   P82   9  
P82  B10  B2   B  0  1  N  N  N   0.873   8.034  82.466   0.873   8.034  82.466  B10  P82  10  
P82  B3   B3   B  0  1  N  N  N   0.720   6.558  84.933   0.720   6.558  84.933  B3   P82  11  
P82  B4   B4   B  0  1  N  N  N   1.224   6.476  83.221   1.224   6.476  83.221  B4   P82  12  
P82  B8   B5   B  0  1  N  N  N   0.043   8.157  85.232   0.043   8.157  85.232  B8   P82  13  
P82  B12  B6   B  0  1  N  N  N  -0.976   6.839  84.871  -0.976   6.839  84.871  B12  P82  14  
P82  B7   B7   B  0  1  N  N  N  -1.401   8.348  84.213  -1.401   8.348  84.213  B7   P82  15  
P82  B11  B8   B  0  1  N  N  N  -0.903   8.276  82.509  -0.903   8.276  82.509  B11  P82  16  
P82  B6   B9   B  0  1  N  N  N  -1.632   6.874  83.275  -1.632   6.874  83.275  B6   P82  17  
P82  B5   B10  B  0  1  N  N  N  -0.226   6.667  82.201  -0.226   6.667  82.201  B5   P82  18  
P82  C1   C5   C  0  1  N  N  N  -0.289   5.870  83.717  -0.289   5.870  83.717  C1   P82  19  
P82  C3   C6   C  0  1  N  N  N  -0.362   4.375  83.537  -0.362   4.375  83.537  C3   P82  20  
P82  C4   C7   C  0  1  N  N  N  -1.114   3.522  84.505  -1.114   3.522  84.505  C4   P82  21  
P82  C5   C8   C  0  1  N  N  N  -0.549   3.449  85.889  -0.549   3.449  85.889  C5   P82  22  
P82  S1   S2   S  0  1  N  N  N  -1.540   2.337  86.885  -1.540   2.337  86.885  S1   P82  23  
P82  O1   O3   O  0  1  N  N  N  -1.115   2.539  88.245  -1.115   2.539  88.245  O1   P82  24  
P82  O2   O4   O  0  1  N  N  N  -2.953   2.676  86.617  -2.953   2.676  86.617  O2   P82  25  
P82  N1   N2   N  0  1  N  N  N  -1.224   0.879  86.391  -1.224   0.879  86.391  N1   P82  26  
P82  H1   H1   H  0  1  N  N  N   2.585  15.188  84.593   2.585  15.188  84.593  H1   P82  27  
P82  H2   H2   H  0  1  N  N  N   3.950  15.251  83.699   3.951  15.251  83.699  H2   P82  28  
P82  H3   H3   H  0  1  N  N  N   0.927  12.962  84.686   0.927  12.962  84.686  H3   P82  29  
P82  H4   H4   H  0  1  N  N  N   0.977  12.897  82.892   0.977  12.898  82.892  H4   P82  30  
P82  H5   H5   H  0  1  N  N  N   2.266  10.739  83.071   2.266  10.739  83.071  H5   P82  31  
P82  H6   H6   H  0  1  N  N  N   2.007  10.787  84.848   2.007  10.787  84.848  H6   P82  32  
P82  H7   H7   H  0  1  N  N  N  -0.424  10.944  84.491  -0.424  10.943  84.491  H7   P82  33  
P82  H8   H8   H  0  1  N  N  N  -0.167  10.901  82.714  -0.167  10.901  82.714  H8   P82  34  
P82  H11  H11  H  0  1  N  N  N  -0.813   4.200  82.549  -0.813   4.200  82.549  H11  P82  35  
P82  H12  H12  H  0  1  N  N  N   0.675   4.009  83.537   0.675   4.009  83.536  H12  P82  36  
P82  H13  H13  H  0  1  N  N  N  -2.137   3.919  84.579  -2.137   3.919  84.579  H13  P82  37  
P82  H14  H14  H  0  1  N  N  N  -1.145   2.500  84.100  -1.145   2.500  84.100  H14  P82  38  
P82  H15  H15  H  0  1  N  N  N   0.485   3.076  85.843   0.485   3.076  85.843  H15  P82  39  
P82  H16  H16  H  0  1  N  N  N  -0.558   4.452  86.341  -0.558   4.452  86.341  H16  P82  40  
P82  H17  H17  H  0  1  N  N  N  -1.759   0.223  86.923  -1.759   0.223  86.923  H17  P82  41  
P82  H18  H18  H  0  1  N  N  N  -1.462   0.796  85.423  -1.462   0.796  85.423  H18  P82  42  
#   #
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
P82  O22  S2   DOUB  N  N   1  
P82  S2   O21  DOUB  N  N   2  
P82  S2   N2   SING  N  N   3  
P82  S2   C25  SING  N  N   4  
P82  C25  C24  SING  N  N   5  
P82  C24  C23  SING  N  N   6  
P82  C23  C2   SING  N  N   7  
P82  B9   B3   SING  N  N   8  
P82  B9   B4   SING  N  N   9  
P82  B9   B8   SING  N  N  10  
P82  B10  B4   SING  N  N  11  
P82  B10  B11  SING  N  N  12  
P82  B10  B5   SING  N  N  13  
P82  B3   B4   SING  N  N  14  
P82  B3   B8   SING  N  N  15  
P82  B3   B12  SING  N  N  16  
P82  B3   C1   SING  N  N  17  
P82  B4   B5   SING  N  N  18  
P82  B4   C1   SING  N  N  19  
P82  B8   B12  SING  N  N  20  
P82  B8   B7   SING  N  N  21  
P82  B12  B7   SING  N  N  22  
P82  B12  B6   SING  N  N  23  
P82  B12  C1   SING  N  N  24  
P82  B7   B11  SING  N  N  25  
P82  B7   B6   SING  N  N  26  
P82  B11  B6   SING  N  N  27  
P82  B11  B5   SING  N  N  28  
P82  B6   B5   SING  N  N  29  
P82  B6   C1   SING  N  N  30  
P82  B5   C1   SING  N  N  31  
P82  C1   C3   SING  N  N  32  
P82  C3   C4   SING  N  N  33  
P82  C4   C5   SING  N  N  34  
P82  C5   S1   SING  N  N  35  
P82  S1   O1   DOUB  N  N  36  
P82  S1   O2   DOUB  N  N  37  
P82  S1   N1   SING  N  N  38  
P82  B7   C2   SING  N  N  39  
P82  N2   H1   SING  N  N  40  
P82  N2   H2   SING  N  N  41  
P82  C25  H3   SING  N  N  42  
P82  C25  H4   SING  N  N  43  
P82  C24  H5   SING  N  N  44  
P82  C24  H6   SING  N  N  45  
P82  C23  H7   SING  N  N  46  
P82  C23  H8   SING  N  N  47  
P82  C3   H11  SING  N  N  48  
P82  C3   H12  SING  N  N  49  
P82  C4   H13  SING  N  N  50  
P82  C4   H14  SING  N  N  51  
P82  C5   H15  SING  N  N  52  
P82  C5   H16  SING  N  N  53  
P82  N1   H17  SING  N  N  54  
P82  N1   H18  SING  N  N  55  
P82  B9   B10  SING  N  N  56  
P82  C2   B8   SING  N  N  57  
P82  C2   B11  SING  N  N  58  
P82  C2   B9   SING  N  N  59  
P82  C2   B10  SING  N  N  60  
#   #
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
P82  InChI             InChI                 1.03   "InChI=1S/C8H16B10N2O4S2/c19-25(21,22)5-1-3-7-9-10(7)12(7)13(7)11(7,9)15(9)8(4-2-6-26(20,23)24)14(9,10,15)16(8,10,12)18(8,12,13)17(8,11,13)15/h1-6H2,(H2,19,21,22)(H2,20,23,24)"  
P82  InChIKey          InChI                 1.03   HXGDSZGPWSRELQ-UHFFFAOYSA-N  
P82  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)CCC[C]1234[B]567[B]189[B]2%10%11[B]3%12%13[B]45%14[B]6%15%16[B]78%17[B]9%10%18[B]%11%12%19[B]%13%14%15[C]%16%17%18%19CCC[S](N)(=O)=O"  
P82  SMILES            CACTVS                3.385  "N[S](=O)(=O)CCC[C]1234[B]567[B]189[B]2%10%11[B]3%12%13[B]45%14[B]6%15%16[B]78%17[B]9%10%18[B]%11%12%19[B]%13%14%15[C]%16%17%18%19CCC[S](N)(=O)=O"  
P82  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "B1234B567B189B212B88%10C955(B669B733C411(B363B218B9%1035)CCCS(=O)(=O)N)CCCS(=O)(=O)N"  
P82  SMILES            "OpenEye OEToolkits"  2.0.7  "B1234B567B189B212B88%10C955(B669B733C411(B363B218B9%1035)CCCS(=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
P82  "Create component"  2020-04-16  PDBE  
P82  "Initial release"   2020-08-19  RCSB  
##
