data_FJ2 # _chem_comp.id FJ2 _chem_comp.name "N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 Cl N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-16 _chem_comp.pdbx_modified_date 2014-07-25 _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 374.775 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FJ2 _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 4LWE _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 FJ2 C01 C01 C 0 1 Y N N 0.495 -32.749 -22.833 -3.906 1.552 0.075 C01 FJ2 1 FJ2 C02 C02 C 0 1 Y N N 1.695 -33.182 -23.390 -3.235 2.765 0.127 C02 FJ2 2 FJ2 C03 C03 C 0 1 Y N N 1.687 -33.902 -24.572 -1.851 2.793 0.114 C03 FJ2 3 FJ2 C04 C04 C 0 1 Y N N 0.494 -34.198 -25.200 -1.132 1.594 0.048 C04 FJ2 4 FJ2 C05 C05 C 0 1 Y N N -0.702 -33.752 -24.665 -1.813 0.379 -0.004 C05 FJ2 5 FJ2 C06 C06 C 0 1 Y N N -0.689 -33.031 -23.481 -3.192 0.361 0.015 C06 FJ2 6 FJ2 O07 O07 O 0 1 N N N 2.860 -34.280 -25.178 -1.194 3.980 0.164 O07 FJ2 7 FJ2 O08 O08 O 0 1 N N N 0.485 -32.086 -21.622 -5.264 1.528 0.088 O08 FJ2 8 FJ2 CL9 CL9 CL 0 0 N N N -2.159 -32.367 -22.860 -4.039 -1.153 -0.050 CL9 FJ2 9 FJ2 C10 C10 C 0 1 Y N N 0.455 -35.025 -26.427 0.350 1.617 0.027 C10 FJ2 10 FJ2 N11 N11 N 0 1 Y N N 1.154 -34.865 -27.551 1.130 2.671 0.070 N11 FJ2 11 FJ2 O12 O12 O 0 1 Y N N 0.823 -35.795 -28.431 2.300 2.379 0.038 O12 FJ2 12 FJ2 C13 C13 C 0 1 Y N N -0.089 -36.598 -27.963 2.512 1.056 -0.032 C13 FJ2 13 FJ2 C14 C14 C 0 1 Y N N -0.420 -36.171 -26.638 1.260 0.461 -0.040 C14 FJ2 14 FJ2 C15 C15 C 0 1 Y N N -1.400 -36.753 -25.684 0.921 -0.980 -0.106 C15 FJ2 15 FJ2 N16 N16 N 0 1 N N N -0.717 -37.655 -28.677 3.738 0.413 -0.083 N16 FJ2 16 FJ2 C17 C17 C 0 1 N N N -0.869 -38.957 -28.124 4.877 1.132 -0.063 C17 FJ2 17 FJ2 C18 C18 C 0 1 N N N -1.589 -39.975 -28.939 6.211 0.432 -0.118 C18 FJ2 18 FJ2 O19 O19 O 0 1 N N N -0.259 -39.270 -27.105 4.830 2.342 0.000 O19 FJ2 19 FJ2 C20 C20 C 0 1 Y N N -2.729 -36.838 -26.061 0.250 -1.490 -1.217 C20 FJ2 20 FJ2 C21 C21 C 0 1 Y N N -3.670 -37.385 -25.195 -0.064 -2.832 -1.275 C21 FJ2 21 FJ2 C22 C22 C 0 1 Y N N -3.289 -37.855 -23.949 0.288 -3.674 -0.230 C22 FJ2 22 FJ2 C23 C23 C 0 1 Y N N -1.948 -37.788 -23.560 0.956 -3.171 0.877 C23 FJ2 23 FJ2 C24 C24 C 0 1 Y N N -1.008 -37.239 -24.435 1.278 -1.831 0.939 C24 FJ2 24 FJ2 O25 O25 O 0 1 N N N -4.251 -38.361 -23.098 -0.023 -4.996 -0.292 O25 FJ2 25 FJ2 C26 C26 C 0 1 N N N -3.899 -38.779 -21.832 0.369 -5.807 0.818 C26 FJ2 26 FJ2 H1 H1 H 0 1 N N N 2.631 -32.956 -22.901 -3.793 3.689 0.177 H1 FJ2 27 FJ2 H2 H2 H 0 1 N N N -1.636 -33.963 -25.165 -1.261 -0.548 -0.055 H2 FJ2 28 FJ2 H3 H3 H 0 1 N N N 3.596 -34.014 -24.639 -0.994 4.281 1.061 H3 FJ2 29 FJ2 H4 H4 H 0 1 N N N 1.377 -31.973 -21.315 -5.667 1.564 -0.790 H4 FJ2 30 FJ2 H5 H5 H 0 1 N N N -1.063 -37.477 -29.598 3.776 -0.555 -0.134 H5 FJ2 31 FJ2 H6 H6 H 0 1 N N N -1.469 -40.966 -28.478 6.518 0.316 -1.157 H6 FJ2 32 FJ2 H7 H7 H 0 1 N N N -2.658 -39.719 -28.984 6.954 1.024 0.417 H7 FJ2 33 FJ2 H8 H8 H 0 1 N N N -1.172 -39.991 -29.957 6.125 -0.550 0.347 H8 FJ2 34 FJ2 H9 H9 H 0 1 N N N -3.037 -36.478 -27.032 -0.025 -0.834 -2.030 H9 FJ2 35 FJ2 H10 H10 H 0 1 N N N -4.705 -37.444 -25.496 -0.585 -3.227 -2.135 H10 FJ2 36 FJ2 H11 H11 H 0 1 N N N -1.642 -38.157 -22.592 1.228 -3.829 1.688 H11 FJ2 37 FJ2 H12 H12 H 0 1 N N N 0.031 -37.190 -24.143 1.803 -1.441 1.799 H12 FJ2 38 FJ2 H13 H13 H 0 1 N N N -4.792 -39.148 -21.306 1.452 -5.766 0.934 H13 FJ2 39 FJ2 H14 H14 H 0 1 N N N -3.157 -39.588 -21.906 -0.108 -5.436 1.725 H14 FJ2 40 FJ2 H15 H15 H 0 1 N N N -3.467 -37.935 -21.274 0.061 -6.838 0.642 H15 FJ2 41 # 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 FJ2 C18 C17 SING N N 1 FJ2 N16 C17 SING N N 2 FJ2 N16 C13 SING N N 3 FJ2 O12 C13 SING Y N 4 FJ2 O12 N11 SING Y N 5 FJ2 C17 O19 DOUB N N 6 FJ2 C13 C14 DOUB Y N 7 FJ2 N11 C10 DOUB Y N 8 FJ2 C14 C10 SING Y N 9 FJ2 C14 C15 SING N N 10 FJ2 C10 C04 SING N N 11 FJ2 C20 C15 DOUB Y N 12 FJ2 C20 C21 SING Y N 13 FJ2 C15 C24 SING Y N 14 FJ2 C04 C05 DOUB Y N 15 FJ2 C04 C03 SING Y N 16 FJ2 C21 C22 DOUB Y N 17 FJ2 O07 C03 SING N N 18 FJ2 C05 C06 SING Y N 19 FJ2 C03 C02 DOUB Y N 20 FJ2 C24 C23 DOUB Y N 21 FJ2 C22 C23 SING Y N 22 FJ2 C22 O25 SING N N 23 FJ2 C06 CL9 SING N N 24 FJ2 C06 C01 DOUB Y N 25 FJ2 C02 C01 SING Y N 26 FJ2 O25 C26 SING N N 27 FJ2 C01 O08 SING N N 28 FJ2 C02 H1 SING N N 29 FJ2 C05 H2 SING N N 30 FJ2 O07 H3 SING N N 31 FJ2 O08 H4 SING N N 32 FJ2 N16 H5 SING N N 33 FJ2 C18 H6 SING N N 34 FJ2 C18 H7 SING N N 35 FJ2 C18 H8 SING N N 36 FJ2 C20 H9 SING N N 37 FJ2 C21 H10 SING N N 38 FJ2 C23 H11 SING N N 39 FJ2 C24 H12 SING N N 40 FJ2 C26 H13 SING N N 41 FJ2 C26 H14 SING N N 42 FJ2 C26 H15 SING N N 43 # 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 FJ2 SMILES ACDLabs 12.01 "Clc3c(O)cc(O)c(c1noc(c1c2ccc(OC)cc2)NC(=O)C)c3" FJ2 InChI InChI 1.03 "InChI=1S/C18H15ClN2O5/c1-9(22)20-18-16(10-3-5-11(25-2)6-4-10)17(21-26-18)12-7-13(19)15(24)8-14(12)23/h3-8,23-24H,1-2H3,(H,20,22)" FJ2 InChIKey InChI 1.03 ZPXWZHXHEMSPJU-UHFFFAOYSA-N FJ2 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(Cl)c(O)cc3O" FJ2 SMILES CACTVS 3.385 "COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(Cl)c(O)cc3O" FJ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC" FJ2 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)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 FJ2 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide" FJ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-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 FJ2 "Create component" 2013-08-16 PDBJ FJ2 "Initial release" 2014-07-30 RCSB #