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 ? ##