data_GOW # _chem_comp.id GOW _chem_comp.name "3-benzamido-4-methyl-~{N}-oxidanyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 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 2018-10-02 _chem_comp.pdbx_modified_date 2018-10-26 _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 270.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GOW _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 6HSZ _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 GOW O14 O1 O 0 1 N N N 44.951 37.701 86.823 0.904 -1.121 0.732 O14 GOW 1 GOW C13 C1 C 0 1 N N N 44.379 37.069 87.678 1.590 -0.233 0.262 C13 GOW 2 GOW C15 C2 C 0 1 Y N N 44.075 37.682 89.008 3.041 -0.440 0.076 C15 GOW 3 GOW C20 C3 C 0 1 Y N N 45.022 38.520 89.585 3.628 -1.654 0.439 C20 GOW 4 GOW C19 C4 C 0 1 Y N N 44.777 39.076 90.825 4.984 -1.841 0.262 C19 GOW 5 GOW C18 C5 C 0 1 Y N N 43.595 38.787 91.503 5.761 -0.829 -0.273 C18 GOW 6 GOW C17 C6 C 0 1 Y N N 42.656 37.934 90.940 5.185 0.377 -0.634 C17 GOW 7 GOW C16 C7 C 0 1 Y N N 42.907 37.378 89.698 3.830 0.574 -0.469 C16 GOW 8 GOW N12 N1 N 0 1 N N N 44.018 35.710 87.426 1.025 0.937 -0.095 N12 GOW 9 GOW C11 C8 C 0 1 Y N N 44.327 34.985 86.230 -0.364 1.091 -0.033 C11 GOW 10 GOW C02 C9 C 0 1 Y N N 43.784 35.204 84.965 -0.917 2.358 0.108 C02 GOW 11 GOW C01 C10 C 0 1 N N N 42.788 36.289 84.762 -0.018 3.564 0.199 C01 GOW 12 GOW C10 C11 C 0 1 Y N N 45.263 33.974 86.410 -1.189 -0.020 -0.118 C10 GOW 13 GOW C05 C12 C 0 1 Y N N 45.685 33.156 85.369 -2.573 0.139 -0.056 C05 GOW 14 GOW C04 C13 C 0 1 Y N N 45.131 33.366 84.095 -3.119 1.416 0.091 C04 GOW 15 GOW C03 C14 C 0 1 Y N N 44.188 34.388 83.902 -2.290 2.516 0.164 C03 GOW 16 GOW C06 C15 C 0 1 N N N 46.698 32.085 85.722 -3.460 -1.041 -0.146 C06 GOW 17 GOW O07 O2 O 0 1 N N N 47.403 32.216 86.724 -2.983 -2.151 -0.275 O07 GOW 18 GOW N08 N2 N 0 1 N N N 46.864 30.873 84.967 -4.798 -0.885 -0.086 N08 GOW 19 GOW O09 O3 O 0 1 N N N 47.735 29.945 85.320 -5.647 -2.014 -0.173 O09 GOW 20 GOW H1 H1 H 0 1 N N N 45.945 38.735 89.066 3.023 -2.444 0.857 H1 GOW 21 GOW H2 H2 H 0 1 N N N 45.505 39.738 91.271 5.439 -2.779 0.542 H2 GOW 22 GOW H3 H3 H 0 1 N N N 43.408 39.229 92.471 6.822 -0.980 -0.409 H3 GOW 23 GOW H4 H4 H 0 1 N N N 41.740 37.707 91.465 5.798 1.163 -1.051 H4 GOW 24 GOW H5 H5 H 0 1 N N N 42.188 36.701 89.260 3.381 1.514 -0.755 H5 GOW 25 GOW H6 H6 H 0 1 N N N 43.510 35.228 88.140 1.581 1.673 -0.394 H6 GOW 26 GOW H7 H7 H 0 1 N N N 41.775 35.893 84.928 0.168 3.955 -0.801 H7 GOW 27 GOW H8 H8 H 0 1 N N N 42.984 37.104 85.474 -0.500 4.331 0.805 H8 GOW 28 GOW H9 H9 H 0 1 N N N 42.868 36.672 83.734 0.928 3.278 0.660 H9 GOW 29 GOW H10 H10 H 0 1 N N N 45.678 33.818 87.395 -0.762 -1.005 -0.231 H10 GOW 30 GOW H11 H11 H 0 1 N N N 45.430 32.742 83.266 -4.190 1.543 0.139 H11 GOW 31 GOW H12 H12 H 0 1 N N N 43.768 34.547 82.920 -2.714 3.503 0.278 H12 GOW 32 GOW H13 H13 H 0 1 N N N 46.304 30.728 84.151 -5.178 0.002 0.016 H13 GOW 33 GOW H14 H14 H 0 1 N N N 48.187 30.218 86.109 -6.589 -1.803 -0.121 H14 GOW 34 # 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 GOW C03 C04 DOUB Y N 1 GOW C03 C02 SING Y N 2 GOW C04 C05 SING Y N 3 GOW C01 C02 SING N N 4 GOW C02 C11 DOUB Y N 5 GOW N08 O09 SING N N 6 GOW N08 C06 SING N N 7 GOW C05 C06 SING N N 8 GOW C05 C10 DOUB Y N 9 GOW C06 O07 DOUB N N 10 GOW C11 C10 SING Y N 11 GOW C11 N12 SING N N 12 GOW O14 C13 DOUB N N 13 GOW N12 C13 SING N N 14 GOW C13 C15 SING N N 15 GOW C15 C20 DOUB Y N 16 GOW C15 C16 SING Y N 17 GOW C20 C19 SING Y N 18 GOW C16 C17 DOUB Y N 19 GOW C19 C18 DOUB Y N 20 GOW C17 C18 SING Y N 21 GOW C20 H1 SING N N 22 GOW C19 H2 SING N N 23 GOW C18 H3 SING N N 24 GOW C17 H4 SING N N 25 GOW C16 H5 SING N N 26 GOW N12 H6 SING N N 27 GOW C01 H7 SING N N 28 GOW C01 H8 SING N N 29 GOW C01 H9 SING N N 30 GOW C10 H10 SING N N 31 GOW C04 H11 SING N N 32 GOW C03 H12 SING N N 33 GOW N08 H13 SING N N 34 GOW O09 H14 SING N N 35 # 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 GOW InChI InChI 1.03 "InChI=1S/C15H14N2O3/c1-10-7-8-12(15(19)17-20)9-13(10)16-14(18)11-5-3-2-4-6-11/h2-9,20H,1H3,(H,16,18)(H,17,19)" GOW InChIKey InChI 1.03 ROYNQMDXPFEFHJ-UHFFFAOYSA-N GOW SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1NC(=O)c2ccccc2)C(=O)NO" GOW SMILES CACTVS 3.385 "Cc1ccc(cc1NC(=O)c2ccccc2)C(=O)NO" GOW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1NC(=O)c2ccccc2)C(=O)NO" GOW SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1NC(=O)c2ccccc2)C(=O)NO" # 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 GOW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-benzamido-4-methyl-~{N}-oxidanyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GOW "Create component" 2018-10-02 RCSB GOW "Initial release" 2018-10-31 RCSB #