data_P5T
#

_chem_comp.id                                   P5T
_chem_comp.name                                 "Meta-Nidocarborane propyl-sulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H8 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                    2020-04-15
_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                       243.487
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    P5T
_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       6YOL
_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
P5T  C7   C1   C  0  1  N  N  R   0.907  8.546  84.612   0.907  8.546  84.612  C7   P5T   1  
P5T  B10  B1   B  0  1  N  N  N   0.205  8.691  83.021   0.205  8.691  83.021  B10  P5T   2  
P5T  B6   B2   B  0  1  N  N  N  -0.369  9.673  84.417  -0.369  9.673  84.417  B6   P5T   3  
P5T  B11  B3   B  0  1  N  N  N  -0.904  7.294  82.931  -0.904  7.294  82.931  B11  P5T   4  
P5T  B5   B4   B  0  1  N  N  N  -1.560  8.884  83.339  -1.560  8.884  83.339  B5   P5T   5  
P5T  B8   B5   B  0  1  N  N  N   0.413  7.155  85.460   0.413  7.155  85.460  B8   P5T   6  
P5T  B3   B6   B  0  1  N  N  N  -0.234  8.732  85.907  -0.234  8.732  85.907  B3   P5T   7  
P5T  B12  B7   B  0  1  N  N  N  -2.146  7.426  84.194  -2.146  7.426  84.194  B12  P5T   8  
P5T  B2   B8   B  0  1  N  N  N  -1.331  7.344  85.779  -1.331  7.344  85.779  B2   P5T   9  
P5T  B4   B9   B  0  1  N  N  N  -1.836  8.926  85.121  -1.836  8.926  85.121  B4   P5T  10  
P5T  C1   C2   C  0  1  N  N  N  -0.725  6.458  84.418  -0.725  6.458  84.418  C1   P5T  11  
P5T  C18  C3   C  0  1  N  N  N  -0.894  4.983  84.433  -0.894  4.983  84.433  C18  P5T  12  
P5T  C27  C4   C  0  1  N  N  N  -1.090  4.708  85.920  -1.090  4.708  85.920  C27  P5T  13  
P5T  C28  C5   C  0  1  N  N  N  -0.761  3.276  85.997  -0.761  3.276  85.997  C28  P5T  14  
P5T  S31  S1   S  0  1  N  N  N  -1.683  2.387  87.272  -1.683  2.387  87.272  S31  P5T  15  
P5T  O34  O1   O  0  1  N  N  N  -1.154  2.638  88.584  -1.154  2.638  88.584  O34  P5T  16  
P5T  O35  O2   O  0  1  N  N  N  -3.115  2.665  87.071  -3.115  2.665  87.071  O35  P5T  17  
P5T  N36  N1   N  0  1  N  N  N  -1.281  0.900  86.794  -1.281  0.900  86.794  N36  P5T  18  
P5T  H4   H4   H  0  1  N  N  N  -1.774  4.674  83.849  -1.774  4.674  83.849  H4   P5T  19  
P5T  H5   H5   H  0  1  N  N  N   0.000  4.473  84.046   0.001  4.473  84.046  H5   P5T  20  
P5T  H6   H6   H  0  1  N  N  N  -0.406  5.312  86.534  -0.406  5.312  86.534  H6   P5T  21  
P5T  H7   H7   H  0  1  N  N  N  -2.128  4.900  86.231  -2.128  4.900  86.231  H7   P5T  22  
P5T  H8   H8   H  0  1  N  N  N  -0.983  2.816  85.023  -0.983  2.816  85.023  H8   P5T  23  
P5T  H9   H9   H  0  1  N  N  N   0.313  3.177  86.213   0.313  3.178  86.213  H9   P5T  24  
P5T  H10  H10  H  0  1  N  N  N  -1.710  0.228  87.398  -1.710  0.228  87.398  H10  P5T  25  
P5T  H11  H11  H  0  1  N  N  N  -1.597  0.755  85.856  -1.597  0.755  85.856  H11  P5T  26  
#   #
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
P5T  C7   B6   SING  N  N   1  
P5T  C7   B8   SING  N  N   2  
P5T  C7   B3   SING  N  N   3  
P5T  B10  B11  SING  N  N   4  
P5T  B6   B5   SING  N  N   5  
P5T  B6   B3   SING  N  N   6  
P5T  B6   B4   SING  N  N   7  
P5T  B11  B5   SING  N  N   8  
P5T  B11  B12  SING  N  N   9  
P5T  B11  C1   SING  N  N  10  
P5T  B5   B12  SING  N  N  11  
P5T  B8   B3   SING  N  N  12  
P5T  B8   B2   SING  N  N  13  
P5T  B8   C1   SING  N  N  14  
P5T  B3   B2   SING  N  N  15  
P5T  B3   B4   SING  N  N  16  
P5T  B12  B2   SING  N  N  17  
P5T  B12  B4   SING  N  N  18  
P5T  B12  C1   SING  N  N  19  
P5T  B2   B4   SING  N  N  20  
P5T  B2   C1   SING  N  N  21  
P5T  C1   C18  SING  N  N  22  
P5T  C18  C27  SING  N  N  23  
P5T  C27  C28  SING  N  N  24  
P5T  C28  S31  SING  N  N  25  
P5T  S31  O34  DOUB  N  N  26  
P5T  S31  O35  DOUB  N  N  27  
P5T  S31  N36  SING  N  N  28  
P5T  C18  H4   SING  N  N  29  
P5T  C18  H5   SING  N  N  30  
P5T  C27  H6   SING  N  N  31  
P5T  C27  H7   SING  N  N  32  
P5T  C28  H8   SING  N  N  33  
P5T  C28  H9   SING  N  N  34  
P5T  N36  H10  SING  N  N  35  
P5T  N36  H11  SING  N  N  36  
P5T  B10  C7   SING  N  N  37  
P5T  B4   B5   SING  N  N  38  
P5T  B5   B10  SING  N  N  39  
P5T  B10  B6   SING  N  N  40  
#   #
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
P5T  InChI             InChI                 1.03   "InChI=1S/C5H8B9NO2S/c15-18(16,17)3-1-2-5-6-4-7-8(5)12(5)11(5,6)9(4,6)10(4,7)13(7,8,12)14(9,10,11)12/h1-3H2,(H2,15,16,17)"  
P5T  InChIKey          InChI                 1.03   JYHLIKURGVWBQK-UHFFFAOYSA-N  
P5T  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)CCC[C+]123[B]45[B-]67[C@@]89[B]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15"  
P5T  SMILES            CACTVS                3.385  "N[S](=O)(=O)CCC[C+]123[B]45[B-]67[C]89[B]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15"  
P5T  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "B123B45B167B289B612B744B116B282[C@@]93B21C465CCCS(=O)(=O)N"  
P5T  SMILES            "OpenEye OEToolkits"  2.0.7  "B123B45B167B289B612B744B116B282C93B21C465CCCS(=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
P5T  "Create component"  2020-04-15  PDBE  
P5T  "Modify name"       2020-04-16  PDBE  
P5T  "Initial release"   2020-08-19  RCSB  
##
