data_GWA # _chem_comp.id GWA _chem_comp.name "~{N}-(3-acetamidophenyl)-2-methoxy-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-01 _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 222.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GWA _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 5QIA _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 GWA N1 N1 N 0 1 N N N 22.932 25.046 23.070 3.570 -0.115 -0.153 N1 GWA 1 GWA C4 C1 C 0 1 Y N N 22.695 25.200 25.451 2.153 -2.040 0.197 C4 GWA 2 GWA C5 C2 C 0 1 Y N N 22.087 24.864 26.649 0.898 -2.616 0.214 C5 GWA 3 GWA C6 C3 C 0 1 Y N N 21.037 23.968 26.680 -0.216 -1.864 -0.107 C6 GWA 4 GWA C7 C4 C 0 1 Y N N 20.578 23.378 25.498 -0.076 -0.524 -0.447 C7 GWA 5 GWA C8 C5 C 0 1 Y N N 21.208 23.701 24.287 1.183 0.058 -0.463 C8 GWA 6 GWA C10 C6 C 0 1 N N N 17.510 21.187 25.178 -3.559 0.904 -0.411 C10 GWA 7 GWA C1 C7 C 0 1 N N N 24.119 25.040 20.954 5.071 1.840 0.060 C1 GWA 8 GWA C2 C8 C 0 1 N N N 23.297 24.314 21.995 3.722 1.180 0.187 C2 GWA 9 GWA O1 O1 O 0 1 N N N 22.996 23.113 21.868 2.772 1.815 0.594 O1 GWA 10 GWA C3 C9 C 0 1 Y N N 22.267 24.609 24.259 2.299 -0.699 -0.137 C3 GWA 11 GWA N2 N2 N 0 1 N N N 19.500 22.466 25.619 -1.204 0.237 -0.772 N2 GWA 12 GWA C9 C10 C 0 1 N N N 18.638 22.058 24.673 -2.372 0.017 -0.136 C9 GWA 13 GWA O2 O2 O 0 1 N N N 18.732 22.313 23.471 -2.468 -0.895 0.658 O2 GWA 14 GWA O3 O3 O 0 1 N N N 17.485 21.112 26.592 -4.669 0.472 0.378 O3 GWA 15 GWA C11 C11 C 0 1 N N N 16.272 20.660 27.201 -5.853 1.251 0.191 C11 GWA 16 GWA H1 H1 H 0 1 N N N 23.156 26.020 23.030 4.342 -0.642 -0.412 H1 GWA 17 GWA H2 H2 H 0 1 N N N 23.501 25.919 25.438 3.021 -2.631 0.448 H2 GWA 18 GWA H3 H3 H 0 1 N N N 22.438 25.308 27.569 0.787 -3.658 0.477 H3 GWA 19 GWA H4 H4 H 0 1 N N N 20.568 23.722 27.621 -1.196 -2.318 -0.093 H4 GWA 20 GWA H5 H5 H 0 1 N N N 20.871 23.243 23.369 1.294 1.100 -0.727 H5 GWA 21 GWA H6 H6 H 0 1 N N N 16.555 21.606 24.828 -3.310 1.934 -0.155 H6 GWA 22 GWA H7 H7 H 0 1 N N N 17.636 20.173 24.771 -3.819 0.845 -1.468 H7 GWA 23 GWA H8 H8 H 0 1 N N N 24.371 24.348 20.137 5.794 1.118 -0.320 H8 GWA 24 GWA H9 H9 H 0 1 N N N 23.539 25.885 20.553 5.000 2.681 -0.630 H9 GWA 25 GWA H10 H10 H 0 1 N N N 25.044 25.416 21.415 5.393 2.198 1.037 H10 GWA 26 GWA H11 H11 H 0 1 N N N 19.363 22.074 26.529 -1.146 0.923 -1.455 H11 GWA 27 GWA H12 H12 H 0 1 N N N 16.391 20.650 28.294 -6.161 1.199 -0.853 H12 GWA 28 GWA H13 H13 H 0 1 N N N 15.450 21.338 26.928 -6.649 0.860 0.825 H13 GWA 29 GWA H14 H14 H 0 1 N N N 16.041 19.644 26.849 -5.651 2.288 0.459 H14 GWA 30 # # 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 GWA C1 C2 SING N N 1 GWA O1 C2 DOUB N N 2 GWA C2 N1 SING N N 3 GWA N1 C3 SING N N 4 GWA O2 C9 DOUB N N 5 GWA C3 C8 DOUB Y N 6 GWA C3 C4 SING Y N 7 GWA C8 C7 SING Y N 8 GWA C9 C10 SING N N 9 GWA C9 N2 SING N N 10 GWA C10 O3 SING N N 11 GWA C4 C5 DOUB Y N 12 GWA C7 N2 SING N N 13 GWA C7 C6 DOUB Y N 14 GWA O3 C11 SING N N 15 GWA C5 C6 SING Y N 16 GWA N1 H1 SING N N 17 GWA C4 H2 SING N N 18 GWA C5 H3 SING N N 19 GWA C6 H4 SING N N 20 GWA C8 H5 SING N N 21 GWA C10 H6 SING N N 22 GWA C10 H7 SING N N 23 GWA C1 H8 SING N N 24 GWA C1 H9 SING N N 25 GWA C1 H10 SING N N 26 GWA N2 H11 SING N N 27 GWA C11 H12 SING N N 28 GWA C11 H13 SING N N 29 GWA C11 H14 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 GWA InChI InChI 1.03 "InChI=1S/C11H14N2O3/c1-8(14)12-9-4-3-5-10(6-9)13-11(15)7-16-2/h3-6H,7H2,1-2H3,(H,12,14)(H,13,15)" GWA InChIKey InChI 1.03 ZDALGCTWWSVNDR-UHFFFAOYSA-N GWA SMILES_CANONICAL CACTVS 3.385 "COCC(=O)Nc1cccc(NC(C)=O)c1" GWA SMILES CACTVS 3.385 "COCC(=O)Nc1cccc(NC(C)=O)c1" GWA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1cccc(c1)NC(=O)COC" GWA SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1cccc(c1)NC(=O)COC" # _pdbx_chem_comp_identifier.comp_id GWA _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}-(3-acetamidophenyl)-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 GWA "Create component" 2018-06-01 RCSB GWA "Initial release" 2019-04-10 RCSB ##