data_GT4 # _chem_comp.id GT4 _chem_comp.name "~{N}-(4-hydroxyphenyl)-2-methoxy-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-01 _chem_comp.pdbx_modified_date 2019-04-05 _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 181.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GT4 _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 5QHY _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 GT4 N1 N1 N 0 1 N N N 21.392 24.602 22.446 -0.599 -0.947 -0.397 N1 GT4 1 GT4 C4 C1 C 0 1 Y N N 20.128 23.975 22.371 0.734 -0.548 -0.228 C4 GT4 2 GT4 C5 C2 C 0 1 Y N N 19.733 22.999 23.279 1.693 -1.474 0.157 C5 GT4 3 GT4 C6 C3 C 0 1 Y N N 18.499 22.381 23.163 3.006 -1.081 0.323 C6 GT4 4 GT4 C7 C4 C 0 1 Y N N 17.657 22.719 22.113 3.367 0.241 0.104 C7 GT4 5 GT4 C8 C5 C 0 1 Y N N 18.053 23.697 21.206 2.409 1.167 -0.282 C8 GT4 6 GT4 C1 C6 C 0 1 N N N 25.080 24.441 20.720 -5.289 0.162 0.180 C1 GT4 7 GT4 O1 O1 O 0 1 N N N 24.982 24.494 22.139 -3.901 0.498 0.228 O1 GT4 8 GT4 C2 C7 C 0 1 N N N 23.733 24.995 22.568 -3.032 -0.567 -0.162 C2 GT4 9 GT4 C3 C8 C 0 1 N N N 22.592 24.016 22.397 -1.600 -0.104 -0.074 C3 GT4 10 GT4 O2 O2 O 0 1 N N N 22.759 22.794 22.273 -1.349 1.026 0.287 O2 GT4 11 GT4 C9 C9 C 0 1 Y N N 19.291 24.308 21.319 1.097 0.774 -0.453 C9 GT4 12 GT4 O3 O3 O 0 1 N N N 16.430 22.120 21.984 4.661 0.628 0.266 O3 GT4 13 GT4 H1 H1 H 0 1 N N N 21.388 25.597 22.547 -0.800 -1.827 -0.749 H1 GT4 14 GT4 H2 H2 H 0 1 N N N 20.396 22.719 24.084 1.412 -2.503 0.329 H2 GT4 15 GT4 H3 H3 H 0 1 N N N 18.193 21.639 23.886 3.752 -1.802 0.623 H3 GT4 16 GT4 H4 H4 H 0 1 N N N 17.388 23.983 20.405 2.692 2.195 -0.456 H4 GT4 17 GT4 H5 H5 H 0 1 N N N 26.066 24.046 20.435 -5.484 -0.675 0.851 H5 GT4 18 GT4 H6 H6 H 0 1 N N N 24.293 23.784 20.323 -5.882 1.022 0.491 H6 GT4 19 GT4 H7 H7 H 0 1 N N N 24.957 25.453 20.306 -5.560 -0.119 -0.838 H7 GT4 20 GT4 H8 H8 H 0 1 N N N 23.811 25.254 23.634 -3.179 -1.419 0.502 H8 GT4 21 GT4 H9 H9 H 0 1 N N N 23.504 25.900 21.986 -3.256 -0.862 -1.187 H9 GT4 22 GT4 H10 H10 H 0 1 N N N 19.602 25.041 20.590 0.352 1.495 -0.753 H10 GT4 23 GT4 H11 H11 H 0 1 N N N 16.315 21.481 22.677 5.197 0.554 -0.535 H11 GT4 24 # # 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 GT4 C1 O1 SING N N 1 GT4 C8 C9 DOUB Y N 2 GT4 C8 C7 SING Y N 3 GT4 C9 C4 SING Y N 4 GT4 O3 C7 SING N N 5 GT4 C7 C6 DOUB Y N 6 GT4 O1 C2 SING N N 7 GT4 O2 C3 DOUB N N 8 GT4 C4 N1 SING N N 9 GT4 C4 C5 DOUB Y N 10 GT4 C3 N1 SING N N 11 GT4 C3 C2 SING N N 12 GT4 C6 C5 SING Y N 13 GT4 N1 H1 SING N N 14 GT4 C5 H2 SING N N 15 GT4 C6 H3 SING N N 16 GT4 C8 H4 SING N N 17 GT4 C1 H5 SING N N 18 GT4 C1 H6 SING N N 19 GT4 C1 H7 SING N N 20 GT4 C2 H8 SING N N 21 GT4 C2 H9 SING N N 22 GT4 C9 H10 SING N N 23 GT4 O3 H11 SING N N 24 # # 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 GT4 InChI InChI 1.03 "InChI=1S/C9H11NO3/c1-13-6-9(12)10-7-2-4-8(11)5-3-7/h2-5,11H,6H2,1H3,(H,10,12)" GT4 InChIKey InChI 1.03 NSZUGQROUUTGGI-UHFFFAOYSA-N GT4 SMILES_CANONICAL CACTVS 3.385 "COCC(=O)Nc1ccc(O)cc1" GT4 SMILES CACTVS 3.385 "COCC(=O)Nc1ccc(O)cc1" GT4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COCC(=O)Nc1ccc(cc1)O" GT4 SMILES "OpenEye OEToolkits" 2.0.6 "COCC(=O)Nc1ccc(cc1)O" # _pdbx_chem_comp_identifier.comp_id GT4 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-(4-hydroxyphenyl)-2-methoxy-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 GT4 "Create component" 2018-06-01 RCSB GT4 "Initial release" 2019-04-10 RCSB ##