data_H47 # _chem_comp.id H47 _chem_comp.name "2-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2019-03-22 _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 232.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H47 _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 5QH4 _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 H47 N1 N1 N 0 1 N N N 41.313 -42.254 74.563 -2.274 -0.811 -0.795 N1 H47 1 H47 C4 C1 C 0 1 Y N N 36.515 -44.679 76.007 3.049 -1.285 1.420 C4 H47 2 H47 C5 C2 C 0 1 Y N N 37.473 -44.578 75.016 1.859 -1.658 0.823 C5 H47 3 H47 C6 C3 C 0 1 Y N N 38.786 -44.284 75.342 1.417 -1.004 -0.312 C6 H47 4 H47 C7 C4 C 0 1 N N N 39.850 -44.169 74.286 0.119 -1.413 -0.960 C7 H47 5 H47 C8 C5 C 0 1 N N N 40.184 -42.727 73.974 -1.012 -0.614 -0.366 C8 H47 6 H47 C10 C6 C 0 1 Y N N 41.572 -40.169 73.240 -3.224 0.924 0.763 C10 H47 7 H47 C1 C7 C 0 1 N N N 38.832 -45.104 79.810 5.315 1.745 -0.119 C1 H47 8 H47 O1 O1 O 0 1 N N N 38.619 -43.997 78.952 4.099 1.407 -0.790 O1 H47 9 H47 C2 C8 C 0 1 Y N N 38.174 -44.217 77.668 3.362 0.396 -0.260 C2 H47 10 H47 C3 C9 C 0 1 Y N N 36.858 -44.491 77.333 3.800 -0.258 0.883 C3 H47 11 H47 C9 C10 C 0 1 Y N N 41.842 -40.981 74.341 -3.321 -0.068 -0.249 C9 H47 12 H47 C11 C11 C 0 1 Y N N 42.261 -39.032 73.408 -4.500 1.339 0.936 C11 H47 13 H47 O2 O2 O 0 1 Y N N 42.934 -39.132 74.570 -5.253 0.629 0.082 O2 H47 14 H47 N2 N2 N 0 1 Y N N 42.668 -40.390 75.158 -4.587 -0.144 -0.566 N2 H47 15 H47 O3 O3 O 0 1 N N N 39.492 -42.054 73.213 -0.786 0.206 0.498 O3 H47 16 H47 C12 C12 C 0 1 Y N N 39.124 -44.102 76.675 2.165 0.024 -0.854 C12 H47 17 H47 H1 H1 H 0 1 N N N 41.797 -42.857 75.197 -2.455 -1.468 -1.486 H1 H47 18 H47 H2 H2 H 0 1 N N N 35.492 -44.906 75.744 3.389 -1.794 2.309 H2 H47 19 H47 H3 H3 H 0 1 N N N 37.196 -44.729 73.983 1.273 -2.462 1.244 H3 H47 20 H47 H4 H4 H 0 1 N N N 39.493 -44.658 73.367 0.173 -1.225 -2.032 H4 H47 21 H47 H5 H5 H 0 1 N N N 40.759 -44.675 74.641 -0.055 -2.475 -0.786 H5 H47 22 H47 H6 H6 H 0 1 N N N 40.928 -40.411 72.408 -2.339 1.265 1.278 H6 H47 23 H47 H7 H7 H 0 1 N N N 39.184 -44.747 80.789 5.804 2.565 -0.644 H7 H47 24 H47 H8 H8 H 0 1 N N N 37.889 -45.655 79.938 5.093 2.049 0.904 H8 H47 25 H47 H9 H9 H 0 1 N N N 39.589 -45.770 79.369 5.975 0.877 -0.105 H9 H47 26 H47 H10 H10 H 0 1 N N N 36.104 -44.557 78.104 4.727 0.036 1.352 H10 H47 27 H47 H11 H11 H 0 1 N N N 42.274 -38.188 72.734 -4.846 2.094 1.627 H11 H47 28 H47 H12 H12 H 0 1 N N N 40.145 -43.867 76.939 1.820 0.534 -1.741 H12 H47 29 # # 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 H47 O3 C8 DOUB N N 1 H47 C10 C11 DOUB Y N 2 H47 C10 C9 SING Y N 3 H47 C11 O2 SING Y N 4 H47 C8 C7 SING N N 5 H47 C8 N1 SING N N 6 H47 C7 C6 SING N N 7 H47 C9 N1 SING N N 8 H47 C9 N2 DOUB Y N 9 H47 O2 N2 SING Y N 10 H47 C5 C6 DOUB Y N 11 H47 C5 C4 SING Y N 12 H47 C6 C12 SING Y N 13 H47 C4 C3 DOUB Y N 14 H47 C12 C2 DOUB Y N 15 H47 C3 C2 SING Y N 16 H47 C2 O1 SING N N 17 H47 O1 C1 SING N N 18 H47 N1 H1 SING N N 19 H47 C4 H2 SING N N 20 H47 C5 H3 SING N N 21 H47 C7 H4 SING N N 22 H47 C7 H5 SING N N 23 H47 C10 H6 SING N N 24 H47 C1 H7 SING N N 25 H47 C1 H8 SING N N 26 H47 C1 H9 SING N N 27 H47 C3 H10 SING N N 28 H47 C11 H11 SING N N 29 H47 C12 H12 SING N N 30 # # 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 H47 SMILES ACDLabs 12.01 "N(C(Cc1cccc(OC)c1)=O)c2ccon2" H47 InChI InChI 1.03 "InChI=1S/C12H12N2O3/c1-16-10-4-2-3-9(7-10)8-12(15)13-11-5-6-17-14-11/h2-7H,8H2,1H3,(H,13,14,15)" H47 InChIKey InChI 1.03 LFZVRGLOBRIGDU-UHFFFAOYSA-N H47 SMILES_CANONICAL CACTVS 3.385 "COc1cccc(CC(=O)Nc2ccon2)c1" H47 SMILES CACTVS 3.385 "COc1cccc(CC(=O)Nc2ccon2)c1" H47 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)CC(=O)Nc2ccon2" H47 SMILES "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)CC(=O)Nc2ccon2" # # 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 H47 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)acetamide" H47 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(3-methoxyphenyl)-~{N}-(1,2-oxazol-3-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 H47 "Create component" 2018-06-11 RCSB H47 "Initial release" 2019-03-27 RCSB ##