data_ONY # _chem_comp.id ONY _chem_comp.name "2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-01 _chem_comp.pdbx_modified_date 2020-05-01 _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 390.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ONY _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 6PLI _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 ONY C01 C1 C 0 1 N N N 21.477 -1.034 2.626 3.713 2.792 -1.706 C01 ONY 1 ONY C03 C2 C 0 1 N N N 22.332 -1.581 0.248 4.455 0.999 -0.070 C03 ONY 2 ONY C04 C3 C 0 1 N N N 23.622 -2.331 -0.309 4.605 -0.295 -0.872 C04 ONY 3 ONY C05 C4 C 0 1 Y N N 23.525 -2.959 -1.710 5.698 -1.138 -0.265 C05 ONY 4 ONY C08 C5 C 0 1 Y N N 22.937 -3.176 -3.856 7.581 -1.994 0.179 C08 ONY 5 ONY C10 C6 C 0 1 N N N 22.418 -3.080 -5.270 9.048 -2.340 0.204 C10 ONY 6 ONY C11 C7 C 0 1 N N N 21.093 -3.361 1.651 2.120 1.675 -0.239 C11 ONY 7 ONY C13 C8 C 0 1 N N N 21.185 -4.455 0.554 1.027 2.517 -0.846 C13 ONY 8 ONY C14 C9 C 0 1 Y N N 20.981 -5.939 0.864 -0.292 2.166 -0.206 C14 ONY 9 ONY C15 C10 C 0 1 Y N N 19.677 -6.426 0.645 -1.075 1.163 -0.746 C15 ONY 10 ONY C16 C11 C 0 1 Y N N 19.264 -7.738 0.853 -2.284 0.838 -0.162 C16 ONY 11 ONY C17 C12 C 0 1 Y N N 20.158 -8.712 1.314 -2.712 1.520 0.969 C17 ONY 12 ONY C18 C13 C 0 1 Y N N 21.462 -8.262 1.536 -1.924 2.527 1.508 C18 ONY 13 ONY C19 C14 C 0 1 Y N N 21.852 -6.925 1.316 -0.713 2.844 0.923 C19 ONY 14 ONY C21 C15 C 0 1 Y N N 19.519 -10.649 2.738 -4.634 0.207 0.987 C21 ONY 15 ONY C22 C16 C 0 1 Y N N 19.588 -9.883 3.918 -4.453 -1.105 1.407 C22 ONY 16 ONY C23 C17 C 0 1 Y N N 19.386 -10.494 5.150 -5.199 -2.119 0.848 C23 ONY 17 ONY C24 C18 C 0 1 Y N N 19.117 -11.860 5.208 -6.139 -1.826 -0.144 C24 ONY 18 ONY C25 C19 C 0 1 Y N N 19.038 -12.672 4.069 -6.319 -0.505 -0.563 C25 ONY 19 ONY C26 C20 C 0 1 Y N N 19.248 -12.026 2.842 -5.568 0.503 0.002 C26 ONY 20 ONY C27 C21 C 0 1 N N N 18.746 -14.142 4.188 -7.331 -0.183 -1.632 C27 ONY 21 ONY C28 C22 C 0 1 N N N 18.924 -12.415 6.498 -6.917 -2.876 -0.729 C28 ONY 22 ONY N02 N1 N 0 1 N N N 21.622 -2.005 1.540 3.392 1.818 -0.660 N02 ONY 23 ONY N06 N2 N 0 1 Y N N 24.036 -4.134 -2.158 5.552 -2.033 0.665 N06 ONY 24 ONY N09 N3 N 0 1 Y N N 22.805 -2.337 -2.815 7.002 -1.104 -0.591 N09 ONY 25 ONY N29 N4 N 0 1 N N N 18.769 -12.860 7.561 -7.533 -3.710 -1.194 N29 ONY 26 ONY O07 O1 O 0 1 Y N N 23.690 -4.275 -3.453 6.622 -2.536 0.936 O07 ONY 27 ONY O12 O2 O 0 1 N N N 20.530 -3.643 2.702 1.854 0.869 0.627 O12 ONY 28 ONY O20 O3 O 0 1 N N N 19.723 -10.019 1.513 -3.901 1.204 1.545 O20 ONY 29 ONY H1 H1 H 0 1 N N N 20.948 -1.502 3.469 3.637 2.314 -2.683 H1 ONY 30 ONY H2 H2 H 0 1 N N N 22.472 -0.702 2.956 3.013 3.625 -1.653 H2 ONY 31 ONY H3 H3 H 0 1 N N N 20.901 -0.167 2.268 4.729 3.160 -1.560 H3 ONY 32 ONY H4 H4 H 0 1 N N N 22.628 -0.532 0.393 4.198 0.760 0.962 H4 ONY 33 ONY H5 H5 H 0 1 N N N 21.576 -1.641 -0.549 5.394 1.552 -0.093 H5 ONY 34 ONY H6 H6 H 0 1 N N N 23.866 -3.138 0.398 3.666 -0.848 -0.849 H6 ONY 35 ONY H7 H7 H 0 1 N N N 24.445 -1.601 -0.331 4.861 -0.056 -1.904 H7 ONY 36 ONY H8 H8 H 0 1 N N N 22.733 -3.968 -5.838 9.225 -3.117 0.948 H8 ONY 37 ONY H9 H9 H 0 1 N N N 21.319 -3.025 -5.254 9.353 -2.701 -0.778 H9 ONY 38 ONY H10 H10 H 0 1 N N N 22.823 -2.176 -5.749 9.626 -1.453 0.461 H10 ONY 39 ONY H11 H11 H 0 1 N N N 22.191 -4.368 0.117 1.244 3.572 -0.675 H11 ONY 40 ONY H12 H12 H 0 1 N N N 20.432 -4.193 -0.204 0.973 2.326 -1.918 H12 ONY 41 ONY H13 H13 H 0 1 N N N 18.939 -5.724 0.287 -0.742 0.632 -1.626 H13 ONY 42 ONY H14 H14 H 0 1 N N N 18.237 -8.010 0.656 -2.895 0.055 -0.584 H14 ONY 43 ONY H15 H15 H 0 1 N N N 22.200 -8.966 1.890 -2.254 3.059 2.388 H15 ONY 44 ONY H16 H16 H 0 1 N N N 22.879 -6.653 1.508 -0.097 3.624 1.345 H16 ONY 45 ONY H17 H17 H 0 1 N N N 19.797 -8.825 3.866 -3.726 -1.331 2.174 H17 ONY 46 ONY H18 H18 H 0 1 N N N 19.437 -9.912 6.059 -5.057 -3.138 1.174 H18 ONY 47 ONY H19 H19 H 0 1 N N N 19.200 -12.612 1.936 -5.706 1.524 -0.322 H19 ONY 48 ONY H20 H20 H 0 1 N N N 19.690 -14.697 4.287 -8.295 0.026 -1.168 H20 ONY 49 ONY H21 H21 H 0 1 N N N 18.121 -14.321 5.075 -7.002 0.691 -2.194 H21 ONY 50 ONY H22 H22 H 0 1 N N N 18.213 -14.484 3.289 -7.430 -1.033 -2.307 H22 ONY 51 # # 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 ONY C10 C08 SING N N 1 ONY C08 O07 SING Y N 2 ONY C08 N09 DOUB Y N 3 ONY O07 N06 SING Y N 4 ONY N09 C05 SING Y N 5 ONY N06 C05 DOUB Y N 6 ONY C05 C04 SING N N 7 ONY C04 C03 SING N N 8 ONY C03 N02 SING N N 9 ONY C13 C14 SING N N 10 ONY C13 C11 SING N N 11 ONY C15 C16 DOUB Y N 12 ONY C15 C14 SING Y N 13 ONY C16 C17 SING Y N 14 ONY C14 C19 DOUB Y N 15 ONY C17 O20 SING N N 16 ONY C17 C18 DOUB Y N 17 ONY C19 C18 SING Y N 18 ONY O20 C21 SING N N 19 ONY N02 C11 SING N N 20 ONY N02 C01 SING N N 21 ONY C11 O12 DOUB N N 22 ONY C21 C26 DOUB Y N 23 ONY C21 C22 SING Y N 24 ONY C26 C25 SING Y N 25 ONY C22 C23 DOUB Y N 26 ONY C25 C27 SING N N 27 ONY C25 C24 DOUB Y N 28 ONY C23 C24 SING Y N 29 ONY C24 C28 SING N N 30 ONY C28 N29 TRIP N N 31 ONY C01 H1 SING N N 32 ONY C01 H2 SING N N 33 ONY C01 H3 SING N N 34 ONY C03 H4 SING N N 35 ONY C03 H5 SING N N 36 ONY C04 H6 SING N N 37 ONY C04 H7 SING N N 38 ONY C10 H8 SING N N 39 ONY C10 H9 SING N N 40 ONY C10 H10 SING N N 41 ONY C13 H11 SING N N 42 ONY C13 H12 SING N N 43 ONY C15 H13 SING N N 44 ONY C16 H14 SING N N 45 ONY C18 H15 SING N N 46 ONY C19 H16 SING N N 47 ONY C22 H17 SING N N 48 ONY C23 H18 SING N N 49 ONY C26 H19 SING N N 50 ONY C27 H20 SING N N 51 ONY C27 H21 SING N N 52 ONY C27 H22 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 ONY SMILES ACDLabs 12.01 "CN(CCc1noc(n1)C)C(=O)Cc2ccc(cc2)Oc3cc(c(cc3)C#N)C" ONY InChI InChI 1.03 "InChI=1S/C22H22N4O3/c1-15-12-20(9-6-18(15)14-23)28-19-7-4-17(5-8-19)13-22(27)26(3)11-10-21-24-16(2)29-25-21/h4-9,12H,10-11,13H2,1-3H3" ONY InChIKey InChI 1.03 IRHPSNSMVQKDNH-UHFFFAOYSA-N ONY SMILES_CANONICAL CACTVS 3.385 "CN(CCc1noc(C)n1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2" ONY SMILES CACTVS 3.385 "CN(CCc1noc(C)n1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2" ONY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N(C)CCc3nc(on3)C" ONY SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N(C)CCc3nc(on3)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 ONY "SYSTEMATIC NAME" ACDLabs 12.01 "2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide" ONY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[4-(4-cyano-3-methyl-phenoxy)phenyl]-~{N}-methyl-~{N}-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ONY "Create component" 2019-07-01 RCSB ONY "Initial release" 2020-05-06 RCSB ##