data_JX1 # _chem_comp.id JX1 _chem_comp.name "N-[4-(4-methoxyphenyl)-3-[5-(8-methylquinolin-5-yl)-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-5-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H23 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-15 _chem_comp.pdbx_modified_date 2018-06-29 _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 481.499 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JX1 _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 5XRE _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 JX1 CAW C1 C 0 1 N N N -29.678 6.370 21.938 -0.163 -5.537 -0.251 CAW JX1 1 JX1 OAV O1 O 0 1 N N N -29.374 6.473 23.281 -0.030 -4.556 -1.282 OAV JX1 2 JX1 CAK C2 C 0 1 Y N N -30.293 7.026 24.142 0.636 -3.414 -0.965 CAK JX1 3 JX1 CAL C3 C 0 1 Y N N -31.579 7.259 23.727 1.154 -3.246 0.311 CAL JX1 4 JX1 CAM C4 C 0 1 Y N N -32.500 7.818 24.610 1.829 -2.088 0.636 CAM JX1 5 JX1 CAJ C5 C 0 1 Y N N -29.895 7.348 25.428 0.800 -2.421 -1.921 CAJ JX1 6 JX1 CAI C6 C 0 1 Y N N -30.822 7.940 26.309 1.475 -1.261 -1.603 CAI JX1 7 JX1 CAG C7 C 0 1 Y N N -32.111 8.154 25.907 1.992 -1.086 -0.320 CAG JX1 8 JX1 CAD C8 C 0 1 Y N N -33.110 8.791 26.908 2.716 0.160 0.026 CAD JX1 9 JX1 CAC C9 C 0 1 Y N N -33.435 8.294 28.192 4.057 0.322 0.340 CAC JX1 10 JX1 NAH N1 N 0 1 N N N -32.996 7.154 28.914 5.022 -0.669 0.397 NAH JX1 11 JX1 CAX C10 C 0 1 N N N -32.821 5.905 28.618 6.293 -0.355 0.718 CAX JX1 12 JX1 CAZ C11 C 0 1 N N N -31.882 5.005 29.514 7.344 -1.433 0.780 CAZ JX1 13 JX1 OAY O2 O 0 1 N N N -32.952 5.681 27.484 6.590 0.796 0.957 OAY JX1 14 JX1 OAB O3 O 0 1 Y N N -34.307 9.154 28.745 4.232 1.631 0.576 OAB JX1 15 JX1 NAA N2 N 0 1 Y N N -34.588 10.215 27.855 3.219 2.275 0.456 NAA JX1 16 JX1 CAE C12 C 0 1 Y N N -33.837 9.980 26.752 2.192 1.533 0.116 CAE JX1 17 JX1 CAF C13 C 0 1 Y N N -33.782 10.863 25.512 0.800 1.981 -0.125 CAF JX1 18 JX1 CAN C14 C 0 1 Y N N -32.530 11.371 25.168 -0.263 1.288 0.445 CAN JX1 19 JX1 CAR C15 C 0 1 Y N N -34.881 11.151 24.745 0.553 3.107 -0.920 CAR JX1 20 JX1 OAS O4 O 0 1 N N N -36.146 10.665 25.143 1.591 3.788 -1.472 OAS JX1 21 JX1 CAQ C16 C 0 1 Y N N -34.746 11.964 23.569 -0.748 3.527 -1.145 CAQ JX1 22 JX1 CAP C17 C 0 1 Y N N -33.495 12.450 23.228 -1.808 2.836 -0.585 CAP JX1 23 JX1 OAT O5 O 0 1 N N N -33.316 13.185 22.125 -3.082 3.251 -0.808 OAT JX1 24 JX1 CAO C18 C 0 1 Y N N -32.379 12.116 24.015 -1.569 1.712 0.217 CAO JX1 25 JX1 CAU C19 C 0 1 Y N N -30.981 12.695 23.917 -2.703 0.974 0.816 CAU JX1 26 JX1 CBE C20 C 0 1 Y N N -29.746 11.993 23.903 -3.628 0.292 -0.009 CBE JX1 27 JX1 CBF C21 C 0 1 Y N N -29.737 10.577 23.755 -3.501 0.294 -1.407 CBF JX1 28 JX1 CBG C22 C 0 1 Y N N -28.477 9.930 23.685 -4.432 -0.387 -2.141 CBG JX1 29 JX1 CBH C23 C 0 1 Y N N -27.354 10.704 23.752 -5.469 -1.056 -1.498 CBH JX1 30 JX1 NBI N3 N 0 1 Y N N -27.376 12.055 23.897 -5.584 -1.056 -0.191 NBI JX1 31 JX1 CBD C24 C 0 1 Y N N -28.581 12.706 23.972 -4.707 -0.409 0.583 CBD JX1 32 JX1 CBA C25 C 0 1 Y N N -28.584 14.119 24.116 -4.838 -0.414 1.983 CBA JX1 33 JX1 CBJ C26 C 0 1 N N N -27.279 14.891 24.192 -5.979 -1.155 2.629 CBJ JX1 34 JX1 CBB C27 C 0 1 Y N N -29.777 14.806 24.192 -3.934 0.250 2.757 CBB JX1 35 JX1 CBC C28 C 0 1 Y N N -30.992 14.048 24.115 -2.867 0.937 2.191 CBC JX1 36 JX1 H1 H1 H 0 1 N N N -28.834 5.907 21.405 0.826 -5.856 0.077 H1 JX1 37 JX1 H2 H2 H 0 1 N N N -30.576 5.748 21.812 -0.704 -5.107 0.592 H2 JX1 38 JX1 H3 H3 H 0 1 N N N -29.866 7.373 21.527 -0.713 -6.396 -0.636 H3 JX1 39 JX1 H4 H4 H 0 1 N N N -31.877 7.010 22.719 1.028 -4.023 1.051 H4 JX1 40 JX1 H5 H5 H 0 1 N N N -33.517 7.992 24.290 2.231 -1.958 1.630 H5 JX1 41 JX1 H6 H6 H 0 1 N N N -28.885 7.148 25.753 0.400 -2.557 -2.915 H6 JX1 42 JX1 H7 H7 H 0 1 N N N -30.513 8.225 27.304 1.603 -0.489 -2.347 H7 JX1 43 JX1 H8 H8 H 0 1 N N N -32.771 7.362 29.866 4.784 -1.590 0.205 H8 JX1 44 JX1 H9 H9 H 0 1 N N N -31.434 4.213 28.896 6.892 -2.395 0.537 H9 JX1 45 JX1 H10 H10 H 0 1 N N N -31.085 5.626 29.949 8.135 -1.212 0.064 H10 JX1 46 JX1 H11 H11 H 0 1 N N N -32.473 4.549 30.322 7.764 -1.473 1.785 H11 JX1 47 JX1 H12 H12 H 0 1 N N N -31.678 11.182 25.804 -0.075 0.421 1.062 H12 JX1 48 JX1 H13 H13 H 0 1 N N N -36.053 10.149 25.935 1.848 3.470 -2.348 H13 JX1 49 JX1 H14 H14 H 0 1 N N N -35.608 12.193 22.959 -0.935 4.396 -1.760 H14 JX1 50 JX1 H15 H15 H 0 1 N N N -32.401 13.429 22.052 -3.493 2.855 -1.589 H15 JX1 51 JX1 H16 H16 H 0 1 N N N -30.658 10.015 23.698 -2.690 0.820 -1.889 H16 JX1 52 JX1 H17 H17 H 0 1 N N N -28.408 8.857 23.582 -4.363 -0.405 -3.219 H17 JX1 53 JX1 H18 H18 H 0 1 N N N -26.394 10.215 23.686 -6.198 -1.590 -2.090 H18 JX1 54 JX1 H19 H19 H 0 1 N N N -26.966 15.184 23.179 -5.676 -2.181 2.836 H19 JX1 55 JX1 H20 H20 H 0 1 N N N -27.421 15.792 24.807 -6.252 -0.661 3.562 H20 JX1 56 JX1 H21 H21 H 0 1 N N N -26.504 14.256 24.646 -6.837 -1.159 1.957 H21 JX1 57 JX1 H22 H22 H 0 1 N N N -29.796 15.880 24.306 -4.047 0.238 3.831 H22 JX1 58 JX1 H23 H23 H 0 1 N N N -31.939 14.558 24.216 -2.162 1.451 2.828 H23 JX1 59 # 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 JX1 CAW OAV SING N N 1 JX1 OAT CAP SING N N 2 JX1 CAP CAQ DOUB Y N 3 JX1 CAP CAO SING Y N 4 JX1 OAV CAK SING N N 5 JX1 CAQ CAR SING Y N 6 JX1 CBG CBH DOUB Y N 7 JX1 CBG CBF SING Y N 8 JX1 CAL CAK DOUB Y N 9 JX1 CAL CAM SING Y N 10 JX1 CBH NBI SING Y N 11 JX1 CBF CBE DOUB Y N 12 JX1 NBI CBD DOUB Y N 13 JX1 CBE CAU SING Y N 14 JX1 CBE CBD SING Y N 15 JX1 CAU CAO SING N N 16 JX1 CAU CBC DOUB Y N 17 JX1 CBD CBA SING Y N 18 JX1 CAO CAN DOUB Y N 19 JX1 CBC CBB SING Y N 20 JX1 CBA CBB DOUB Y N 21 JX1 CBA CBJ SING N N 22 JX1 CAK CAJ SING Y N 23 JX1 CAM CAG DOUB Y N 24 JX1 CAR OAS SING N N 25 JX1 CAR CAF DOUB Y N 26 JX1 CAN CAF SING Y N 27 JX1 CAJ CAI DOUB Y N 28 JX1 CAF CAE SING N N 29 JX1 CAG CAI SING Y N 30 JX1 CAG CAD SING N N 31 JX1 CAE CAD SING Y N 32 JX1 CAE NAA DOUB Y N 33 JX1 CAD CAC DOUB Y N 34 JX1 OAY CAX DOUB N N 35 JX1 NAA OAB SING Y N 36 JX1 CAC OAB SING Y N 37 JX1 CAC NAH SING N N 38 JX1 CAX NAH SING N N 39 JX1 CAX CAZ SING N N 40 JX1 CAW H1 SING N N 41 JX1 CAW H2 SING N N 42 JX1 CAW H3 SING N N 43 JX1 CAL H4 SING N N 44 JX1 CAM H5 SING N N 45 JX1 CAJ H6 SING N N 46 JX1 CAI H7 SING N N 47 JX1 NAH H8 SING N N 48 JX1 CAZ H9 SING N N 49 JX1 CAZ H10 SING N N 50 JX1 CAZ H11 SING N N 51 JX1 CAN H12 SING N N 52 JX1 OAS H13 SING N N 53 JX1 CAQ H14 SING N N 54 JX1 OAT H15 SING N N 55 JX1 CBF H16 SING N N 56 JX1 CBG H17 SING N N 57 JX1 CBH H18 SING N N 58 JX1 CBJ H19 SING N N 59 JX1 CBJ H20 SING N N 60 JX1 CBJ H21 SING N N 61 JX1 CBB H22 SING N N 62 JX1 CBC H23 SING N N 63 # 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 JX1 InChI InChI 1.03 "InChI=1S/C28H23N3O5/c1-15-6-11-19(20-5-4-12-29-26(15)20)21-13-22(24(34)14-23(21)33)27-25(28(36-31-27)30-16(2)32)17-7-9-18(35-3)10-8-17/h4-14,33-34H,1-3H3,(H,30,32)" JX1 InChIKey InChI 1.03 KKYMWBFTVXNUET-UHFFFAOYSA-N JX1 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(c(O)cc3O)c4ccc(C)c5ncccc45" JX1 SMILES CACTVS 3.385 "COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(c(O)cc3O)c4ccc(C)c5ncccc45" JX1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c2c1nccc2)c3cc(c(cc3O)O)c4c(c(on4)NC(=O)C)c5ccc(cc5)OC" JX1 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c2c1nccc2)c3cc(c(cc3O)O)c4c(c(on4)NC(=O)C)c5ccc(cc5)OC" # 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 JX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-(4-methoxyphenyl)-3-[5-(8-methylquinolin-5-yl)-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-5-yl]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 JX1 "Create component" 2017-06-15 PDBJ JX1 "Initial release" 2018-07-04 RCSB #