data_Q4B
#

_chem_comp.id                                   Q4B
_chem_comp.name                                 "Carborane nido-pentyl-sulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H12 B9 N O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-07
_chem_comp.pdbx_modified_date                   2020-10-23
_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                       271.540
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q4B
_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       6YZM
_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
Q4B  O11  O1   O  0  1  N  N  N  15.972   1.380  17.926  15.972   1.380  17.926  O11  Q4B   1  
Q4B  S8   S1   S  0  1  N  N  N  15.480   1.214  16.533  15.480   1.214  16.533  S8   Q4B   2  
Q4B  O5   O2   O  0  1  N  N  N  14.003   1.261  16.390  14.003   1.261  16.390  O5   Q4B   3  
Q4B  N4   N1   N  0  1  N  N  N  16.159  -0.091  15.876  16.159  -0.091  15.876  N4   Q4B   4  
Q4B  C6   C1   C  0  1  N  N  N  16.071   2.612  15.559  16.071   2.612  15.559  C6   Q4B   5  
Q4B  C2   C2   C  0  1  N  N  N  15.434   3.889  16.095  15.434   3.889  16.095  C2   Q4B   6  
Q4B  C1   C3   C  0  1  N  N  N  15.906   5.174  15.442  15.906   5.174  15.442  C1   Q4B   7  
Q4B  C9   C4   C  0  1  N  N  N  15.674   5.206  13.943  15.674   5.206  13.943  C9   Q4B   8  
Q4B  C10  C5   C  0  1  N  N  N  15.657   6.596  13.273  15.657   6.596  13.273  C10  Q4B   9  
Q4B  C7   C6   C  0  1  N  N  N  16.977   7.347  13.201  16.977   7.347  13.201  C7   Q4B  10  
Q4B  B5   B1   B  0  1  N  N  N  18.375   6.824  14.021  18.375   6.824  14.021  B5   Q4B  11  
Q4B  B6   B2   B  0  1  N  N  N  19.150   8.342  14.509  19.150   8.342  14.509  B6   Q4B  12  
Q4B  B9   B3   B  0  1  N  N  N  18.159   9.702  13.896  18.159   9.702  13.896  B9   Q4B  13  
Q4B  B1   B4   B  0  1  N  N  N  18.144   9.656  12.101  18.144   9.656  12.101  B1   Q4B  14  
Q4B  B10  B5   B  0  1  N  N  N  19.623   9.202  13.016  19.623   9.202  13.016  B10  Q4B  15  
Q4B  C3   C7   C  0  1  N  N  S  16.875   9.022  13.018  16.875   9.022  13.018  C3   Q4B  16  
Q4B  B7   B6   B  0  1  N  N  N  19.728   7.425  13.060  19.728   7.425  13.060  B7   Q4B  17  
Q4B  B3   B7   B  0  1  N  N  N  18.266   6.778  12.243  18.266   6.778  12.243  B3   Q4B  18  
Q4B  B8   B8   B  0  1  N  N  N  19.074   8.209  11.605  19.074   8.209  11.605  B8   Q4B  19  
Q4B  B2   B9   B  0  1  N  N  N  17.301   8.158  11.634  17.301   8.158  11.634  B2   Q4B  20  
Q4B  H1   H1   H  0  1  N  N  N  15.828  -0.203  14.939  15.828  -0.203  14.939  H1   Q4B  21  
Q4B  H2   H2   H  0  1  N  N  N  17.153   0.019  15.868  17.153   0.019  15.868  H2   Q4B  22  
Q4B  H3   H3   H  0  1  N  N  N  17.166   2.683  15.640  17.166   2.683  15.640  H3   Q4B  23  
Q4B  H4   H4   H  0  1  N  N  N  15.790   2.473  14.505  15.790   2.473  14.505  H4   Q4B  24  
Q4B  H5   H5   H  0  1  N  N  N  14.346   3.813  15.949  14.346   3.813  15.949  H5   Q4B  25  
Q4B  H6   H6   H  0  1  N  N  N  15.656   3.953  17.171  15.656   3.953  17.170  H6   Q4B  26  
Q4B  H7   H7   H  0  1  N  N  N  15.364   6.016  15.897  15.364   6.016  15.897  H7   Q4B  27  
Q4B  H8   H8   H  0  1  N  N  N  16.984   5.286  15.631  16.984   5.286  15.631  H8   Q4B  28  
Q4B  H9   H9   H  0  1  N  N  N  16.474   4.618  13.469  16.474   4.618  13.469  H9   Q4B  29  
Q4B  H10  H10  H  0  1  N  N  N  14.702   4.729  13.746  14.702   4.729  13.746  H10  Q4B  30  
Q4B  H11  H11  H  0  1  N  N  N  15.295   6.463  12.243  15.295   6.463  12.243  H11  Q4B  31  
Q4B  H12  H12  H  0  1  N  N  N  14.948   7.225  13.832  14.948   7.225  13.832  H12  Q4B  32  
#   #
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
Q4B  O11  S8   DOUB  N  N   1  
Q4B  S8   O5   DOUB  N  N   2  
Q4B  S8   N4   SING  N  N   3  
Q4B  S8   C6   SING  N  N   4  
Q4B  C6   C2   SING  N  N   5  
Q4B  C2   C1   SING  N  N   6  
Q4B  C1   C9   SING  N  N   7  
Q4B  C9   C10  SING  N  N   8  
Q4B  C10  C7   SING  N  N   9  
Q4B  C7   B5   SING  N  N  10  
Q4B  C7   C3   SING  N  N  11  
Q4B  C7   B3   SING  N  N  12  
Q4B  B5   B6   SING  N  N  13  
Q4B  B5   B7   SING  N  N  14  
Q4B  B5   B3   SING  N  N  15  
Q4B  B6   B9   SING  N  N  16  
Q4B  B6   B10  SING  N  N  17  
Q4B  B9   B10  SING  N  N  18  
Q4B  B9   C3   SING  N  N  19  
Q4B  B1   C3   SING  N  N  20  
Q4B  B1   B8   SING  N  N  21  
Q4B  B1   B2   SING  N  N  22  
Q4B  B10  B7   SING  N  N  23  
Q4B  C3   B2   SING  N  N  24  
Q4B  B7   B8   SING  N  N  25  
Q4B  B3   B8   SING  N  N  26  
Q4B  B3   B2   SING  N  N  27  
Q4B  B8   B2   SING  N  N  28  
Q4B  N4   H1   SING  N  N  29  
Q4B  N4   H2   SING  N  N  30  
Q4B  C6   H3   SING  N  N  31  
Q4B  C6   H4   SING  N  N  32  
Q4B  C2   H5   SING  N  N  33  
Q4B  C2   H6   SING  N  N  34  
Q4B  C1   H7   SING  N  N  35  
Q4B  C1   H8   SING  N  N  36  
Q4B  C9   H9   SING  N  N  37  
Q4B  C9   H10  SING  N  N  38  
Q4B  C10  H11  SING  N  N  39  
Q4B  C10  H12  SING  N  N  40  
Q4B  B7   B6   SING  N  N  41  
Q4B  B8   B10  SING  N  N  42  
Q4B  C7   B2   SING  N  N  43  
Q4B  B1   B10  SING  N  N  44  
Q4B  B1   B9   SING  N  N  45  
Q4B  B7   B3   SING  N  N  46  
#   #
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
Q4B  InChI             InChI                 1.03   "InChI=1S/C7H12B9NO2S/c17-20(18,19)5-3-1-2-4-7-6-8-10-9(7)13(7)11(6,7)12(6,8)14(8,10)15(9,10,13)16(11,12,13)14/h1-5H2,(H2,17,18,19)"  
Q4B  InChIKey          InChI                 1.03   GTLHEFZDKOVWKR-UHFFFAOYSA-N  
Q4B  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)CCCCC[C+]123[B-]45[B-]67[B+]89[C@@]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15"  
Q4B  SMILES            CACTVS                3.385  "N[S](=O)(=O)CCCCC[C+]123[B-]45[B-]67[B+]89[C]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15"  
Q4B  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "B123B45B167B289B31B823B966B744B622[C@@]45C321CCCCCS(=O)(=O)N"  
Q4B  SMILES            "OpenEye OEToolkits"  2.0.7  "B123B45B167B289B31B823B966B744B622C45C321CCCCCS(=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
Q4B  "Create component"  2020-05-07  PDBE  
Q4B  "Initial release"   2020-10-28  RCSB  
