data_P6Q
#

_chem_comp.id                                   P6Q
_chem_comp.name                                 "Meta-Carborane propyl-sulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H8 B10 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                    2020-04-16
_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                       254.298
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    P6Q
_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       6YO2
_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
P6Q  C7   C1   C  1  1  N  N  N  -0.974  8.494  83.297  -0.974  8.494  83.297  C7   P6Q   1  
P6Q  B10  B1   B  0  1  N  N  N  -1.637  8.510  84.906  -1.637  8.510  84.906  B10  P6Q   2  
P6Q  B6   B2   B  0  1  N  N  N  -0.093  9.364  84.493  -0.093  9.364  84.493  B6   P6Q   3  
P6Q  B11  B3   B  0  1  N  N  N  -1.189  6.948  85.588  -1.189  6.948  85.588  B11  P6Q   4  
P6Q  B5   B4   B  0  1  N  N  N  -0.173  8.343  85.937  -0.173  8.343  85.937  B5   P6Q   5  
P6Q  B9   B5   B  0  1  N  N  N  -1.746  7.052  83.900  -1.746  7.052  83.900  B9   P6Q   6  
P6Q  B8   B6   B  0  1  N  N  N  -0.272  7.015  82.852  -0.272  7.015  82.852  B8   P6Q   7  
P6Q  B3   B7   B  0  1  N  N  N   0.734  8.429  83.241   0.734  8.429  83.241  B3   P6Q   8  
P6Q  B12  B8   B  0  1  N  N  N   0.597  6.778  85.575   0.597  6.778  85.575  B12  P6Q   9  
P6Q  B2   B9   B  0  1  N  N  N   1.160  6.808  83.884   1.160  6.808  83.884  B2   P6Q  10  
P6Q  B4   B10  B  0  1  N  N  N   1.276  8.283  84.923   1.276  8.283  84.923  B4   P6Q  11  
P6Q  C1   C2   C  2  1  N  N  N  -0.339  6.102  84.277  -0.339  6.102  84.277  C1   P6Q  12  
P6Q  C18  C3   C  0  1  N  N  N  -0.297  4.577  84.146  -0.297  4.577  84.146  C18  P6Q  13  
P6Q  C27  C4   C  0  1  N  N  N  -1.192  3.688  85.025  -1.192  3.688  85.025  C27  P6Q  14  
P6Q  C28  C5   C  0  1  N  N  N  -0.583  3.442  86.382  -0.583  3.442  86.382  C28  P6Q  15  
P6Q  S31  S1   S  0  1  N  N  N  -1.573  2.380  87.403  -1.573  2.380  87.403  S31  P6Q  16  
P6Q  O34  O1   O  0  1  N  N  N  -1.082  2.641  88.776  -1.082  2.641  88.776  O34  P6Q  17  
P6Q  O35  O2   O  0  1  N  N  N  -2.958  2.699  87.151  -2.958  2.699  87.151  O35  P6Q  18  
P6Q  N36  N1   N  0  1  N  N  N  -1.256  0.899  86.969  -1.256  0.899  86.969  N36  P6Q  19  
P6Q  H1   H1   H  0  1  N  N  N  -0.552  4.344  83.102  -0.552  4.344  83.102  H1   P6Q  20  
P6Q  H2   H2   H  0  1  N  N  N   0.741  4.273  84.346   0.741  4.273  84.346  H2   P6Q  21  
P6Q  H3   H3   H  0  1  N  N  N  -2.165  4.183  85.157  -2.165  4.183  85.157  H3   P6Q  22  
P6Q  H4   H4   H  0  1  N  N  N  -1.338  2.721  84.520  -1.338  2.721  84.521  H4   P6Q  23  
P6Q  H5   H5   H  0  1  N  N  N   0.404  2.976  86.244   0.404  2.976  86.244  H5   P6Q  24  
P6Q  H6   H6   H  0  1  N  N  N  -0.464  4.409  86.893  -0.464  4.409  86.893  H6   P6Q  25  
P6Q  H7   H7   H  0  1  N  N  N  -1.796  0.266  87.523  -1.796  0.266  87.523  H7   P6Q  26  
P6Q  H8   H8   H  0  1  N  N  N  -1.487  0.778  86.004  -1.487  0.778  86.004  H8   P6Q  27  
#   #
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
P6Q  C7   B10  SING  N  N   1  
P6Q  C7   B6   SING  N  N   2  
P6Q  C7   B9   SING  N  N   3  
P6Q  C7   B8   SING  N  N   4  
P6Q  C7   B3   SING  N  N   5  
P6Q  B10  B11  SING  N  N   6  
P6Q  B10  B9   SING  N  N   7  
P6Q  B6   B5   SING  N  N   8  
P6Q  B6   B3   SING  N  N   9  
P6Q  B11  B5   SING  N  N  10  
P6Q  B11  B9   SING  N  N  11  
P6Q  B11  B12  SING  N  N  12  
P6Q  B5   B12  SING  N  N  13  
P6Q  B5   B4   SING  N  N  14  
P6Q  B9   C1   SING  N  N  15  
P6Q  B8   B3   SING  N  N  16  
P6Q  B8   B2   SING  N  N  17  
P6Q  B8   C1   SING  N  N  18  
P6Q  B3   B4   SING  N  N  19  
P6Q  B12  B2   SING  N  N  20  
P6Q  B12  B4   SING  N  N  21  
P6Q  B12  C1   SING  N  N  22  
P6Q  B2   C1   SING  N  N  23  
P6Q  C1   C18  SING  N  N  24  
P6Q  C18  C27  SING  N  N  25  
P6Q  C27  C28  SING  N  N  26  
P6Q  C28  S31  SING  N  N  27  
P6Q  S31  O34  DOUB  N  N  28  
P6Q  S31  O35  DOUB  N  N  29  
P6Q  S31  N36  SING  N  N  30  
P6Q  C18  H1   SING  N  N  31  
P6Q  C18  H2   SING  N  N  32  
P6Q  C27  H3   SING  N  N  33  
P6Q  C27  H4   SING  N  N  34  
P6Q  C28  H5   SING  N  N  35  
P6Q  C28  H6   SING  N  N  36  
P6Q  N36  H7   SING  N  N  37  
P6Q  N36  H8   SING  N  N  38  
P6Q  B3   B2   SING  N  N  39  
P6Q  B4   B2   SING  N  N  40  
P6Q  B4   B6   SING  N  N  41  
P6Q  B5   B10  SING  N  N  42  
P6Q  B6   B10  SING  N  N  43  
P6Q  C1   B11  SING  N  N  44  
P6Q  B8   B9   SING  N  N  45  
#   #
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
P6Q  InChI             InChI                 1.03   "InChI=1S/C5H8B10NO2S/c16-19(17,18)3-1-2-4-8-11(4)5-6-10(4,5)14(6)13-7(5)12(5,11)9(13)15(4,8,13)14/h1-3H2,(H2,16,17,18)"  
P6Q  InChIKey          InChI                 1.03   QLNJPQJBMGLBKN-UHFFFAOYSA-N  
P6Q  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)CCC[C]123B4[B-]15[B+]67B8[B+]9%10B6[C+]57%11B%12[B-]9([B-]2%11%12)[B]348%10"  
P6Q  SMILES            CACTVS                3.385  "N[S](=O)(=O)CCC[C]123B4[B-]15[B+]67B8[B+]9%10B6[C+]57%11B%12[B-]9([B-]2%11%12)[B]348%10"  
P6Q  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "B12B34B156B37B8B79C813B4B12B31C95(B61)CCCS(=O)(=O)N"  
P6Q  SMILES            "OpenEye OEToolkits"  2.0.7  "B12B34B156B37B8B79C813B4B12B31C95(B61)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
P6Q  "Create component"  2020-04-16  PDBE  
P6Q  "Initial release"   2020-08-19  RCSB  
