data_FWF # _chem_comp.id FWF _chem_comp.name "N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dipropane-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H36 N2 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-16 _chem_comp.pdbx_modified_date 2014-09-05 _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 480.684 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FWF _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 4U1O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 FWF O3 O1 O 0 1 N N N -1.499 3.489 68.196 -7.735 -0.575 -1.731 O3 FWF 1 FWF S2 S1 S 0 1 N N N -1.617 4.195 66.952 -7.998 -0.872 -0.366 S2 FWF 2 FWF O4 O2 O 0 1 N N N -2.624 3.525 66.179 -9.282 -0.647 0.198 O4 FWF 3 FWF C20 C1 C 0 1 N N N -2.085 5.766 67.245 -7.401 -2.534 0.050 C20 FWF 4 FWF N1 N1 N 0 1 N N N -0.206 4.243 66.158 -6.999 0.148 0.473 N1 FWF 5 FWF C15 C2 C 0 1 N N N 0.063 5.238 65.109 -5.572 0.210 0.145 C15 FWF 6 FWF C14 C3 C 0 1 N N R 1.036 4.750 64.022 -4.957 1.459 0.779 C14 FWF 7 FWF C16 C4 C 0 1 N N N 0.941 5.573 62.747 -5.573 2.709 0.146 C16 FWF 8 FWF C1 C5 C 0 1 Y N N 0.695 3.338 63.801 -3.468 1.460 0.545 C1 FWF 9 FWF C6 C6 C 0 1 Y N N -0.557 2.960 63.313 -2.974 1.467 -0.747 C6 FWF 10 FWF C5 C7 C 0 1 Y N N -0.866 1.615 63.159 -1.611 1.467 -0.967 C5 FWF 11 FWF C4 C8 C 0 1 Y N N 0.108 0.680 63.457 -0.733 1.461 0.116 C4 FWF 12 FWF C3 C9 C 0 1 Y N N 1.329 1.058 63.990 -1.237 1.455 1.415 C3 FWF 13 FWF C2 C10 C 0 1 Y N N 1.635 2.393 64.149 -2.602 1.460 1.623 C2 FWF 14 FWF C10 C11 C 0 1 Y N N -0.109 -0.764 63.443 0.733 1.461 -0.115 C10 FWF 15 FWF C9 C12 C 0 1 Y N N -1.328 -1.161 63.969 1.610 1.454 0.968 C9 FWF 16 FWF C8 C13 C 0 1 Y N N -1.626 -2.500 64.104 2.973 1.454 0.748 C8 FWF 17 FWF C11 C14 C 0 1 Y N N 0.878 -1.684 63.144 1.237 1.460 -1.414 C11 FWF 18 FWF C12 C15 C 0 1 Y N N 0.580 -3.033 63.271 2.601 1.459 -1.622 C12 FWF 19 FWF C7 C16 C 0 1 Y N N -0.671 -3.427 63.747 3.468 1.459 -0.544 C7 FWF 20 FWF C13 C17 C 0 1 N N R -0.988 -4.847 63.938 4.956 1.460 -0.777 C13 FWF 21 FWF C17 C18 C 0 1 N N N -0.808 -5.626 62.648 5.572 2.709 -0.144 C17 FWF 22 FWF C18 C19 C 0 1 N N N -0.034 -5.313 65.051 5.572 0.210 -0.144 C18 FWF 23 FWF N2 N2 N 0 1 N N N 0.188 -4.284 66.077 6.998 0.149 -0.473 N2 FWF 24 FWF S1 S2 S 0 1 N N N 1.581 -4.145 66.886 7.998 -0.871 0.366 S1 FWF 25 FWF O1 O3 O 0 1 N N N 2.587 -3.519 66.078 9.283 -0.645 -0.199 O1 FWF 26 FWF O2 O4 O 0 1 N N N 1.428 -3.338 68.064 7.735 -0.575 1.730 O2 FWF 27 FWF C19 C20 C 0 1 N N N 2.063 -5.681 67.306 7.403 -2.533 -0.051 C19 FWF 28 FWF C21 C21 C 0 1 N N N 3.497 -5.669 67.823 7.505 -2.747 -1.563 C21 FWF 29 FWF C22 C22 C 0 1 N N N 1.094 -6.210 68.355 8.256 -3.577 0.671 C22 FWF 30 FWF C23 C23 C 0 1 N N N -3.530 5.808 67.734 -7.504 -2.749 1.561 C23 FWF 31 FWF C24 C24 C 0 1 N N N -1.136 6.370 68.272 -8.255 -3.578 -0.674 C24 FWF 32 FWF H1 H1 H 0 1 N N N -2.003 6.322 66.299 -6.362 -2.635 -0.262 H1 FWF 33 FWF H2 H2 H 0 1 N N N -0.095 3.347 65.729 -7.358 0.704 1.182 H2 FWF 34 FWF H3 H3 H 0 1 N N N 0.493 6.133 65.583 -5.071 -0.678 0.531 H3 FWF 35 FWF H4 H4 H 0 1 N N N -0.891 5.500 64.628 -5.450 0.254 -0.938 H4 FWF 36 FWF H5 H5 H 0 1 N N N 2.062 4.822 64.413 -5.157 1.459 1.850 H5 FWF 37 FWF H6 H6 H 0 1 N N N 1.205 6.619 62.964 -5.374 2.709 -0.926 H6 FWF 38 FWF H7 H7 H 0 1 N N N 1.636 5.168 61.997 -6.650 2.708 0.315 H7 FWF 39 FWF H8 H8 H 0 1 N N N -0.087 5.528 62.357 -5.135 3.599 0.598 H8 FWF 40 FWF H9 H9 H 0 1 N N N -1.286 3.714 63.055 -3.655 1.471 -1.585 H9 FWF 41 FWF H10 H10 H 0 1 N N N -1.842 1.307 62.815 -1.226 1.471 -1.976 H10 FWF 42 FWF H11 H11 H 0 1 N N N 2.045 0.304 64.282 -0.561 1.450 2.257 H11 FWF 43 FWF H12 H12 H 0 1 N N N 2.596 2.693 64.540 -2.993 1.459 2.629 H12 FWF 44 FWF H13 H13 H 0 1 N N N -2.049 -0.417 64.275 1.225 1.451 1.977 H13 FWF 45 FWF H14 H14 H 0 1 N N N -2.587 -2.816 64.481 3.654 1.449 1.586 H14 FWF 46 FWF H15 H15 H 0 1 N N N 1.856 -1.361 62.820 0.561 1.460 -2.256 H15 FWF 47 FWF H16 H16 H 0 1 N N N 1.315 -3.777 63.002 2.993 1.459 -2.628 H16 FWF 48 FWF H17 H17 H 0 1 N N N -2.026 -4.957 64.286 5.156 1.460 -1.849 H17 FWF 49 FWF H18 H18 H 0 1 N N N -1.052 -6.685 62.821 5.133 3.599 -0.595 H18 FWF 50 FWF H19 H19 H 0 1 N N N -1.477 -5.217 61.876 5.372 2.708 0.928 H19 FWF 51 FWF H20 H20 H 0 1 N N N 0.236 -5.541 62.311 6.649 2.709 -0.313 H20 FWF 52 FWF H21 H21 H 0 1 N N N -0.464 -6.203 65.533 5.450 0.254 0.938 H21 FWF 53 FWF H22 H22 H 0 1 N N N 0.934 -5.573 64.598 5.072 -0.677 -0.531 H22 FWF 54 FWF H23 H23 H 0 1 N N N 0.042 -3.405 65.624 7.357 0.705 -1.182 H23 FWF 55 FWF H24 H24 H 0 1 N N N 2.005 -6.309 66.404 6.363 -2.635 0.260 H24 FWF 56 FWF H25 H25 H 0 1 N N N 3.798 -6.691 68.095 7.148 -3.746 -1.814 H25 FWF 57 FWF H26 H26 H 0 1 N N N 4.166 -5.287 67.038 6.897 -2.003 -2.078 H26 FWF 58 FWF H27 H27 H 0 1 N N N 3.562 -5.020 68.709 8.545 -2.645 -1.874 H27 FWF 59 FWF H28 H28 H 0 1 N N N 1.392 -7.227 68.650 8.183 -3.424 1.748 H28 FWF 60 FWF H29 H29 H 0 1 N N N 1.113 -5.552 69.236 7.898 -4.576 0.420 H29 FWF 61 FWF H30 H30 H 0 1 N N N 0.077 -6.233 67.936 9.296 -3.475 0.360 H30 FWF 62 FWF H31 H31 H 0 1 N N N -3.824 6.851 67.923 -8.544 -2.648 1.872 H31 FWF 63 FWF H32 H32 H 0 1 N N N -4.189 5.375 66.967 -7.146 -3.748 1.811 H32 FWF 64 FWF H33 H33 H 0 1 N N N -3.619 5.228 68.664 -6.896 -2.006 2.076 H33 FWF 65 FWF H34 H34 H 0 1 N N N -1.431 7.410 68.478 -8.181 -3.424 -1.750 H34 FWF 66 FWF H35 H35 H 0 1 N N N -1.182 5.785 69.202 -7.896 -4.576 -0.424 H35 FWF 67 FWF H36 H36 H 0 1 N N N -0.109 6.352 67.878 -9.294 -3.476 -0.362 H36 FWF 68 # 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 FWF C17 C13 SING N N 1 FWF C16 C14 SING N N 2 FWF C11 C12 DOUB Y N 3 FWF C11 C10 SING Y N 4 FWF C5 C6 DOUB Y N 5 FWF C5 C4 SING Y N 6 FWF C12 C7 SING Y N 7 FWF C6 C1 SING Y N 8 FWF C10 C4 SING N N 9 FWF C10 C9 DOUB Y N 10 FWF C4 C3 DOUB Y N 11 FWF C7 C13 SING N N 12 FWF C7 C8 DOUB Y N 13 FWF C1 C14 SING N N 14 FWF C1 C2 DOUB Y N 15 FWF C13 C18 SING N N 16 FWF C9 C8 SING Y N 17 FWF C3 C2 SING Y N 18 FWF C14 C15 SING N N 19 FWF C18 N2 SING N N 20 FWF C15 N1 SING N N 21 FWF N2 S1 SING N N 22 FWF O1 S1 DOUB N N 23 FWF N1 S2 SING N N 24 FWF O4 S2 DOUB N N 25 FWF S1 C19 SING N N 26 FWF S1 O2 DOUB N N 27 FWF S2 C20 SING N N 28 FWF S2 O3 DOUB N N 29 FWF C20 C23 SING N N 30 FWF C20 C24 SING N N 31 FWF C19 C21 SING N N 32 FWF C19 C22 SING N N 33 FWF C20 H1 SING N N 34 FWF N1 H2 SING N N 35 FWF C15 H3 SING N N 36 FWF C15 H4 SING N N 37 FWF C14 H5 SING N N 38 FWF C16 H6 SING N N 39 FWF C16 H7 SING N N 40 FWF C16 H8 SING N N 41 FWF C6 H9 SING N N 42 FWF C5 H10 SING N N 43 FWF C3 H11 SING N N 44 FWF C2 H12 SING N N 45 FWF C9 H13 SING N N 46 FWF C8 H14 SING N N 47 FWF C11 H15 SING N N 48 FWF C12 H16 SING N N 49 FWF C13 H17 SING N N 50 FWF C17 H18 SING N N 51 FWF C17 H19 SING N N 52 FWF C17 H20 SING N N 53 FWF C18 H21 SING N N 54 FWF C18 H22 SING N N 55 FWF N2 H23 SING N N 56 FWF C19 H24 SING N N 57 FWF C21 H25 SING N N 58 FWF C21 H26 SING N N 59 FWF C21 H27 SING N N 60 FWF C22 H28 SING N N 61 FWF C22 H29 SING N N 62 FWF C22 H30 SING N N 63 FWF C23 H31 SING N N 64 FWF C23 H32 SING N N 65 FWF C23 H33 SING N N 66 FWF C24 H34 SING N N 67 FWF C24 H35 SING N N 68 FWF C24 H36 SING N N 69 # 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 FWF SMILES ACDLabs 12.01 "O=S(=O)(NCC(c2ccc(c1ccc(cc1)C(CNS(=O)(=O)C(C)C)C)cc2)C)C(C)C" FWF InChI InChI 1.03 "InChI=1S/C24H36N2O4S2/c1-17(2)31(27,28)25-15-19(5)21-7-11-23(12-8-21)24-13-9-22(10-14-24)20(6)16-26-32(29,30)18(3)4/h7-14,17-20,25-26H,15-16H2,1-6H3/t19-,20-/m0/s1" FWF InChIKey InChI 1.03 HGLQSTHVRKGLQP-PMACEKPBSA-N FWF SMILES_CANONICAL CACTVS 3.385 "CC(C)[S](=O)(=O)NC[C@H](C)c1ccc(cc1)c2ccc(cc2)[C@@H](C)CN[S](=O)(=O)C(C)C" FWF SMILES CACTVS 3.385 "CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(cc2)[CH](C)CN[S](=O)(=O)C(C)C" FWF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)c2ccc(cc2)[C@@H](C)CNS(=O)(=O)C(C)C" FWF SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)C(C)CNS(=O)(=O)C(C)C" # 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 FWF "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dipropane-2-sulfonamide" FWF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(2R)-2-[4-[4-[(2R)-1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]phenyl]propyl]propane-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FWF "Create component" 2014-07-16 RCSB FWF "Initial release" 2014-08-13 RCSB FWF "Modify descriptor" 2014-09-05 RCSB #