data_BHY
#

_chem_comp.id                                   BHY
_chem_comp.name                                 "N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethanesulfonamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H28 N2 O4 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(R,R)-N,N-(2,2'-(biphenyl-4-4'-diyl)bis(propane-2,1-diyl))dimethanesulfonamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2007-11-12
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       424.577
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BHY
_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       3BBR
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
BHY  N1    N1    N  0  1  N  N  N  75.576  19.030  29.984  -6.990   0.278  -0.560  N1    BHY   1  
BHY  C2    C2    C  0  1  Y  N  N  76.431  17.912  27.608  -2.579  -1.033  -1.656  C2    BHY   2  
BHY  N2    N2    N  0  1  N  N  N  82.787  14.183  29.772   6.990   0.278   0.561  N2    BHY   3  
BHY  C4    C4    C  0  1  Y  N  N  78.715  17.225  27.489  -0.730  -1.037  -0.125  C4    BHY   4  
BHY  O4    O4    O  0  1  N  N  N  73.573  18.469  31.518  -9.277   1.073  -0.313  O4    BHY   5  
BHY  C6    C6    C  0  1  Y  N  N  78.182  19.561  27.778  -2.981  -1.038   0.709  C6    BHY   6  
BHY  C7    C7    C  0  1  Y  N  N  81.424  14.107  27.602   3.462  -1.042   0.588  C7    BHY   7  
BHY  C1    C1    C  0  1  Y  N  N  76.834  19.236  27.720  -3.460  -1.035  -0.590  C1    BHY   8  
BHY  O1    O1    O  0  1  N  N  N  85.069  15.033  30.653   9.275   1.077   0.315  O1    BHY   9  
BHY  S1    S1    S  0  1  N  N  N  83.583  15.265  30.746   7.997   1.299  -0.266  S1    BHY  10  
BHY  O2    O2    O  0  1  N  N  N  83.220  16.667  30.332   7.753   1.001  -1.634  O2    BHY  11  
BHY  S2    S2    S  0  1  N  N  N  74.818  17.882  30.909  -8.000   1.296   0.269  S2    BHY  12  
BHY  C3    C3    C  0  1  Y  N  N  77.367  16.900  27.509  -1.218  -1.034  -1.431  C3    BHY  13  
BHY  O3    O3    O  0  1  N  N  N  74.492  16.717  30.024  -7.755   0.996   1.636  O3    BHY  14  
BHY  C5    C5    C  0  1  Y  N  N  79.131  18.544  27.668  -1.622  -1.039   0.946  C5    BHY  15  
BHY  C8    C8    C  0  1  Y  N  N  80.074  13.844  27.760   2.581  -1.043   1.655  C8    BHY  16  
BHY  C9    C9    C  0  1  Y  N  N  79.182  14.905  27.702   1.220  -1.041   1.429  C9    BHY  17  
BHY  C10   C10   C  0  1  Y  N  N  79.637  16.200  27.461   0.732  -1.038   0.123  C10   BHY  18  
BHY  C11   C11   C  0  1  Y  N  N  80.993  16.471  27.378   1.624  -1.037  -0.947  C11   BHY  19  
BHY  C12   C12   C  0  1  Y  N  N  81.882  15.409  27.431   2.984  -1.039  -0.710  C12   BHY  20  
BHY  C13   C13   C  0  1  N  N  R  82.458  13.020  27.701   4.947  -1.038   0.840  C13   BHY  21  
BHY  C14   C14   C  0  1  N  N  R  75.737  20.262  27.889  -4.945  -1.034  -0.842  C14   BHY  22  
BHY  C15   C15   C  0  1  N  N  N  74.792  19.455  28.790  -5.568   0.214  -0.213  C15   BHY  23  
BHY  C16   C16   C  0  1  N  N  N  75.119  20.600  26.546  -5.570  -2.284  -0.220  C16   BHY  24  
BHY  C17   C17   C  0  1  N  N  N  82.956  12.627  26.316   5.574  -2.286   0.216  C17   BHY  25  
BHY  C18   C18   C  0  1  N  N  N  83.500  13.765  28.540   5.568   0.212   0.214  C18   BHY  26  
BHY  C19   C19   C  0  1  N  N  N  83.037  15.102  32.415   7.392   2.960   0.141  C19   BHY  27  
BHY  C20   C20   C  0  1  N  N  N  75.850  17.230  32.200  -7.398   2.959  -0.137  C20   BHY  28  
BHY  HN1   HN1   H  0  1  N  N  N  75.731  19.836  30.556  -7.341  -0.280  -1.272  HN1   BHY  29  
BHY  H2    H2    H  0  1  N  N  N  75.378  17.671  27.598  -2.958  -1.035  -2.668  H2    BHY  30  
BHY  HN2   HN2   H  0  1  N  N  N  82.623  13.359  30.315   7.341  -0.277   1.274  HN2   BHY  31  
BHY  H6    H6    H  0  1  N  N  N  78.492  20.587  27.907  -3.673  -1.040   1.538  H6    BHY  32  
BHY  H3    H3    H  0  1  N  N  N  77.052  15.869  27.448  -0.531  -1.033  -2.264  H3    BHY  33  
BHY  H5    H5    H  0  1  N  N  N  80.184  18.778  27.721  -1.250  -1.041   1.959  H5    BHY  34  
BHY  H8    H8    H  0  1  N  N  N  79.723  12.836  27.925   2.960  -1.046   2.666  H8    BHY  35  
BHY  H9    H9    H  0  1  N  N  N  78.127  14.726  27.845   0.533  -1.043   2.263  H9    BHY  36  
BHY  H11   H11   H  0  1  N  N  N  81.349  17.485  27.274   1.252  -1.034  -1.961  H11   BHY  37  
BHY  H12   H12   H  0  1  N  N  N  82.942  15.595  27.339   3.675  -1.038  -1.540  H12   BHY  38  
BHY  H13   H13   H  0  1  N  N  N  82.136  12.061  28.132   5.133  -1.037   1.914  H13   BHY  39  
BHY  H14   H14   H  0  1  N  N  N  76.033  21.239  28.298  -5.131  -1.031  -1.916  H14   BHY  40  
BHY  H15   H15   H  0  1  N  N  N  74.413  18.574  28.251  -5.062   1.103  -0.591  H15   BHY  41  
BHY  H15A  H15A  H  0  0  N  N  N  73.926  20.064  29.090  -5.460   0.168   0.870  H15A  BHY  42  
BHY  H16   H16   H  0  1  N  N  N  74.027  20.682  26.654  -5.384  -2.287   0.854  H16   BHY  43  
BHY  H16A  H16A  H  0  0  N  N  N  75.524  21.557  26.187  -6.644  -2.283  -0.403  H16A  BHY  44  
BHY  H16B  H16B  H  0  0  N  N  N  75.357  19.806  25.823  -5.126  -3.173  -0.668  H16B  BHY  45  
BHY  H17   H17   H  0  1  N  N  N  82.100  12.532  25.631   6.649  -2.283   0.399  H17   BHY  46  
BHY  H17A  H17A  H  0  0  N  N  N  83.642  13.400  25.940   5.132  -3.177   0.662  H17A  BHY  47  
BHY  H17B  H17B  H  0  0  N  N  N  83.485  11.665  26.376   5.388  -2.288  -0.858  H17B  BHY  48  
BHY  H18   H18   H  0  1  N  N  N  83.888  14.639  27.997   5.060   1.099   0.593  H18   BHY  49  
BHY  H18A  H18A  H  0  0  N  N  N  84.369  13.131  28.768   5.460   0.167  -0.870  H18A  BHY  50  
BHY  H19   H19   H  0  1  N  N  N  83.909  15.068  33.085   7.452   3.114   1.219  H19   BHY  51  
BHY  H19A  H19A  H  0  0  N  N  N  82.405  15.962  32.680   8.005   3.705  -0.366  H19A  BHY  52  
BHY  H19B  H19B  H  0  0  N  N  N  82.457  14.174  32.522   6.357   3.059  -0.183  H19B  BHY  53  
BHY  H20   H20   H  0  1  N  N  N  76.873  17.095  31.819  -7.457   3.114  -1.214  H20   BHY  54  
BHY  H20A  H20A  H  0  0  N  N  N  75.864  17.931  33.048  -8.012   3.701   0.372  H20A  BHY  55  
BHY  H20B  H20B  H  0  0  N  N  N  75.452  16.260  32.532  -6.362   3.059   0.188  H20B  BHY  56  
#   #
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
BHY  N1   S2    SING  N  N   1  
BHY  N1   C15   SING  N  N   2  
BHY  C2   C1    DOUB  Y  N   3  
BHY  C2   C3    SING  Y  N   4  
BHY  N2   S1    SING  N  N   5  
BHY  N2   C18   SING  N  N   6  
BHY  C4   C3    DOUB  Y  N   7  
BHY  C4   C5    SING  Y  N   8  
BHY  C4   C10   SING  Y  N   9  
BHY  O4   S2    DOUB  N  N  10  
BHY  C6   C1    SING  Y  N  11  
BHY  C6   C5    DOUB  Y  N  12  
BHY  C7   C8    DOUB  Y  N  13  
BHY  C7   C12   SING  Y  N  14  
BHY  C7   C13   SING  N  N  15  
BHY  C1   C14   SING  N  N  16  
BHY  O1   S1    DOUB  N  N  17  
BHY  S1   O2    DOUB  N  N  18  
BHY  S1   C19   SING  N  N  19  
BHY  S2   O3    DOUB  N  N  20  
BHY  S2   C20   SING  N  N  21  
BHY  C8   C9    SING  Y  N  22  
BHY  C9   C10   DOUB  Y  N  23  
BHY  C10  C11   SING  Y  N  24  
BHY  C11  C12   DOUB  Y  N  25  
BHY  C13  C17   SING  N  N  26  
BHY  C13  C18   SING  N  N  27  
BHY  C14  C15   SING  N  N  28  
BHY  C14  C16   SING  N  N  29  
BHY  N1   HN1   SING  N  N  30  
BHY  C2   H2    SING  N  N  31  
BHY  N2   HN2   SING  N  N  32  
BHY  C6   H6    SING  N  N  33  
BHY  C3   H3    SING  N  N  34  
BHY  C5   H5    SING  N  N  35  
BHY  C8   H8    SING  N  N  36  
BHY  C9   H9    SING  N  N  37  
BHY  C11  H11   SING  N  N  38  
BHY  C12  H12   SING  N  N  39  
BHY  C13  H13   SING  N  N  40  
BHY  C14  H14   SING  N  N  41  
BHY  C15  H15   SING  N  N  42  
BHY  C15  H15A  SING  N  N  43  
BHY  C16  H16   SING  N  N  44  
BHY  C16  H16A  SING  N  N  45  
BHY  C16  H16B  SING  N  N  46  
BHY  C17  H17   SING  N  N  47  
BHY  C17  H17A  SING  N  N  48  
BHY  C17  H17B  SING  N  N  49  
BHY  C18  H18   SING  N  N  50  
BHY  C18  H18A  SING  N  N  51  
BHY  C19  H19   SING  N  N  52  
BHY  C19  H19A  SING  N  N  53  
BHY  C19  H19B  SING  N  N  54  
BHY  C20  H20   SING  N  N  55  
BHY  C20  H20A  SING  N  N  56  
BHY  C20  H20B  SING  N  N  57  
#   #
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
BHY  SMILES            ACDLabs               10.04  "O=S(=O)(NCC(c2ccc(c1ccc(cc1)C(CNS(=O)(=O)C)C)cc2)C)C"  
BHY  SMILES_CANONICAL  CACTVS                3.341  "C[C@@H](CN[S](C)(=O)=O)c1ccc(cc1)c2ccc(cc2)[C@@H](C)CN[S](C)(=O)=O"  
BHY  SMILES            CACTVS                3.341  "C[CH](CN[S](C)(=O)=O)c1ccc(cc1)c2ccc(cc2)[CH](C)CN[S](C)(=O)=O"  
BHY  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C[C@@H](CNS(=O)(=O)C)c1ccc(cc1)c2ccc(cc2)[C@@H](C)CNS(=O)(=O)C"  
BHY  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(CNS(=O)(=O)C)c1ccc(cc1)c2ccc(cc2)C(C)CNS(=O)(=O)C"  
BHY  InChI             InChI                 1.03   "InChI=1S/C20H28N2O4S2/c1-15(13-21-27(3,23)24)17-5-9-19(10-6-17)20-11-7-18(8-12-20)16(2)14-22-28(4,25)26/h5-12,15-16,21-22H,13-14H2,1-4H3/t15-,16-/m0/s1"  
BHY  InChIKey          InChI                 1.03   ZESUARCHWPARIF-HOTGVXAUSA-N  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
BHY  "SYSTEMATIC NAME"  ACDLabs               10.04  "N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethanesulfonamide"  
BHY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "N-[(2R)-2-[4-[4-[(2R)-1-(methylsulfonylamino)propan-2-yl]phenyl]phenyl]propyl]methanesulfonamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BHY  "Create component"      2007-11-12  PDBJ  
BHY  "Modify aromatic_flag"  2011-06-04  RCSB  
BHY  "Modify descriptor"     2011-06-04  RCSB  
BHY  "Modify synonyms"       2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     BHY
_pdbx_chem_comp_synonyms.name        "(R,R)-N,N-(2,2'-(biphenyl-4-4'-diyl)bis(propane-2,1-diyl))dimethanesulfonamide"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
