data_N73 # _chem_comp.id N73 _chem_comp.name "(2~{R})-3-methyl-~{N}-oxidanylidene-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-19 _chem_comp.pdbx_modified_date 2019-05-17 _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 404.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N73 _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 4XCT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 N73 OSB O1 O 0 1 N N N 15.642 -20.336 18.402 -1.239 0.640 -2.942 OSB N73 1 N73 S2 S1 S 0 1 N N N 16.579 -19.345 17.877 -1.151 1.137 -1.614 S2 N73 2 N73 OSA O2 O 0 1 N N N 16.203 -18.927 16.520 -1.403 2.493 -1.274 OSA N73 3 N73 N1 N1 N 0 1 N N N 17.964 -19.879 17.956 -2.191 0.225 -0.704 N1 N73 4 N73 ON2 O3 O 0 1 N N N 18.035 -21.078 18.363 -2.429 -1.129 -1.044 ON2 N73 5 N73 C13 C1 C 0 1 N N N 18.321 -21.332 19.745 -1.517 -2.049 -0.440 C13 N73 6 N73 C44 C2 C 0 1 N N N 17.360 -22.386 20.319 -2.249 -2.868 0.624 C44 N73 7 N73 C15 C3 C 0 1 N N N 19.760 -21.815 19.928 -0.956 -2.987 -1.510 C15 N73 8 N73 C16 C4 C 0 1 N N R 18.806 -19.561 16.908 -2.866 0.819 0.453 C16 N73 9 N73 C18 C5 C 0 1 N N N 19.866 -20.660 16.575 -1.855 1.023 1.583 C18 N73 10 N73 C19 C6 C 0 1 N N N 19.324 -21.779 15.671 -0.814 -0.098 1.546 C19 N73 11 N73 C20 C7 C 0 1 N N N 21.065 -20.057 15.844 -1.157 2.373 1.406 C20 N73 12 N73 C17 C8 C 0 1 N N N 19.606 -18.334 17.394 -3.964 -0.101 0.922 C17 N73 13 N73 O8 O4 O 0 1 N N N 20.280 -18.411 18.369 -4.204 -1.115 0.311 O8 N73 14 N73 N8 N2 N 0 1 N N N 19.562 -17.085 16.667 -4.679 0.209 2.021 N8 N73 15 N73 OA8 O5 O 0 1 N N N 20.205 -16.178 17.055 -5.566 -0.535 2.400 OA8 N73 16 N73 C1 C9 C 0 1 Y N N 16.629 -17.853 18.956 0.481 0.779 -1.056 C1 N73 17 N73 C2 C10 C 0 1 Y N N 16.756 -16.555 18.368 1.162 1.700 -0.280 C2 N73 18 N73 C3 C11 C 0 1 Y N N 16.819 -15.386 19.249 2.441 1.425 0.160 C3 N73 19 N73 C4 C12 C 0 1 Y N N 16.753 -15.551 20.672 3.046 0.216 -0.178 C4 N73 20 N73 C11 C13 C 0 1 Y N N 16.641 -16.846 21.260 2.356 -0.708 -0.960 C11 N73 21 N73 C12 C14 C 0 1 Y N N 16.574 -18.015 20.382 1.076 -0.425 -1.390 C12 N73 22 N73 C5 C15 C 0 1 Y N N 16.824 -14.291 21.571 4.421 -0.085 0.292 C5 N73 23 N73 C6 C16 C 0 1 Y N N 17.518 -14.345 22.942 5.027 -1.293 -0.046 C6 N73 24 N73 C7 C17 C 0 1 Y N N 17.547 -13.223 23.747 6.306 -1.568 0.393 C7 N73 25 N73 C8 C18 C 0 1 Y N N 16.845 -11.930 23.274 6.986 -0.647 1.169 C8 N73 26 N73 C9 C19 C 0 1 Y N N 16.207 -11.895 22.086 6.390 0.554 1.508 C9 N73 27 N73 C10 C20 C 0 1 Y N N 16.172 -13.166 21.174 5.114 0.842 1.068 C10 N73 28 N73 H1 H1 H 0 1 N N N 18.194 -20.404 20.322 -0.700 -1.497 0.024 H1 N73 29 N73 H2 H2 H 0 1 N N N 17.599 -22.563 21.378 -1.524 -3.433 1.210 H2 N73 30 N73 H3 H3 H 0 1 N N N 16.325 -22.024 20.233 -2.804 -2.198 1.281 H3 N73 31 N73 H4 H4 H 0 1 N N N 17.468 -23.325 19.757 -2.941 -3.557 0.140 H4 N73 32 N73 H5 H5 H 0 1 N N N 19.952 -22.002 20.995 -0.435 -2.403 -2.269 H5 N73 33 N73 H6 H6 H 0 1 N N N 19.909 -22.745 19.360 -0.261 -3.689 -1.050 H6 N73 34 N73 H7 H7 H 0 1 N N N 20.455 -21.045 19.560 -1.774 -3.538 -1.975 H7 N73 35 N73 H8 H8 H 0 1 N N N 18.250 -19.302 15.995 -3.293 1.781 0.170 H8 N73 36 N73 H9 H9 H 0 1 N N N 20.213 -21.106 17.519 -2.373 1.006 2.542 H9 N73 37 N73 H10 H10 H 0 1 N N N 18.454 -22.250 16.152 -0.297 -0.081 0.587 H10 N73 38 N73 H11 H11 H 0 1 N N N 19.022 -21.354 14.703 -0.094 0.048 2.350 H11 N73 39 N73 H12 H12 H 0 1 N N N 20.108 -22.534 15.511 -1.312 -1.060 1.673 H12 N73 40 N73 H13 H13 H 0 1 N N N 21.495 -19.246 16.450 -1.880 3.177 1.544 H13 N73 41 N73 H14 H14 H 0 1 N N N 21.825 -20.836 15.682 -0.360 2.470 2.143 H14 N73 42 N73 H15 H15 H 0 1 N N N 20.739 -19.656 14.873 -0.734 2.434 0.403 H15 N73 43 N73 H16 H16 H 0 1 N N N 16.805 -16.439 17.295 0.692 2.637 -0.019 H16 N73 44 N73 H17 H17 H 0 1 N N N 16.915 -14.397 18.826 2.971 2.145 0.765 H17 N73 45 N73 H18 H18 H 0 1 N N N 16.606 -16.962 22.333 2.821 -1.646 -1.225 H18 N73 46 N73 H19 H19 H 0 1 N N N 16.483 -19.003 20.808 0.538 -1.143 -1.991 H19 N73 47 N73 H20 H20 H 0 1 N N N 17.983 -15.261 23.276 4.496 -2.014 -0.651 H20 N73 48 N73 H21 H21 H 0 1 N N N 18.056 -13.249 24.699 6.776 -2.505 0.132 H21 N73 49 N73 H22 H22 H 0 1 N N N 16.865 -11.049 23.898 7.987 -0.867 1.511 H22 N73 50 N73 H23 H23 H 0 1 N N N 15.719 -10.987 21.763 6.925 1.270 2.114 H23 N73 51 N73 H24 H24 H 0 1 N N N 15.635 -13.150 20.237 4.651 1.783 1.329 H24 N73 52 # # 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 N73 C19 C18 SING N N 1 N73 C20 C18 SING N N 2 N73 OSA S2 DOUB N N 3 N73 C18 C16 SING N N 4 N73 N8 OA8 DOUB N N 5 N73 N8 C17 SING N N 6 N73 C16 C17 SING N N 7 N73 C16 N1 SING N N 8 N73 C17 O8 DOUB N N 9 N73 S2 N1 SING N N 10 N73 S2 OSB DOUB N N 11 N73 S2 C1 SING N N 12 N73 N1 ON2 SING N N 13 N73 ON2 C13 SING N N 14 N73 C2 C1 DOUB Y N 15 N73 C2 C3 SING Y N 16 N73 C1 C12 SING Y N 17 N73 C3 C4 DOUB Y N 18 N73 C13 C15 SING N N 19 N73 C13 C44 SING N N 20 N73 C12 C11 DOUB Y N 21 N73 C4 C11 SING Y N 22 N73 C4 C5 SING N N 23 N73 C10 C5 DOUB Y N 24 N73 C10 C9 SING Y N 25 N73 C5 C6 SING Y N 26 N73 C9 C8 DOUB Y N 27 N73 C6 C7 DOUB Y N 28 N73 C8 C7 SING Y N 29 N73 C13 H1 SING N N 30 N73 C44 H2 SING N N 31 N73 C44 H3 SING N N 32 N73 C44 H4 SING N N 33 N73 C15 H5 SING N N 34 N73 C15 H6 SING N N 35 N73 C15 H7 SING N N 36 N73 C16 H8 SING N N 37 N73 C18 H9 SING N N 38 N73 C19 H10 SING N N 39 N73 C19 H11 SING N N 40 N73 C19 H12 SING N N 41 N73 C20 H13 SING N N 42 N73 C20 H14 SING N N 43 N73 C20 H15 SING N N 44 N73 C2 H16 SING N N 45 N73 C3 H17 SING N N 46 N73 C11 H18 SING N N 47 N73 C12 H19 SING N N 48 N73 C6 H20 SING N N 49 N73 C7 H21 SING N N 50 N73 C8 H22 SING N N 51 N73 C9 H23 SING N N 52 N73 C10 H24 SING N N 53 # # 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 N73 InChI InChI 1.03 "InChI=1S/C20H24N2O5S/c1-14(2)19(20(23)21-24)22(27-15(3)4)28(25,26)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15,19H,1-4H3/t19-/m1/s1" N73 InChIKey InChI 1.03 JYURKDGMICGTJM-LJQANCHMSA-N N73 SMILES_CANONICAL CACTVS 3.385 "CC(C)ON([C@H](C(C)C)C(=O)N=O)[S](=O)(=O)c1ccc(cc1)c2ccccc2" N73 SMILES CACTVS 3.385 "CC(C)ON([CH](C(C)C)C(=O)N=O)[S](=O)(=O)c1ccc(cc1)c2ccccc2" N73 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@H](C(=O)N=O)N(OC(C)C)S(=O)(=O)c1ccc(cc1)c2ccccc2" N73 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)C(C(=O)N=O)N(OC(C)C)S(=O)(=O)c1ccc(cc1)c2ccccc2" # _pdbx_chem_comp_identifier.comp_id N73 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R})-3-methyl-~{N}-oxidanylidene-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N73 "Create component" 2014-12-19 EBI N73 "Initial release" 2015-04-22 RCSB N73 "Other modification" 2019-05-17 EBI ##