data_7F9 # _chem_comp.id 7F9 _chem_comp.name "~{N}-[2-(ethylamino)-2-oxidanylidene-ethyl]-~{N}-(4-methoxyphenyl)-2,4-bis(oxidanyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-18 _chem_comp.pdbx_modified_date 2017-02-17 _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 344.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7F9 _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 5M4E _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 7F9 C1 C1 C 0 1 Y N N 32.420 11.640 23.411 3.936 0.456 0.118 C1 7F9 1 7F9 N1 N1 N 0 1 N N N 31.513 8.488 26.399 -0.275 -0.316 0.209 N1 7F9 2 7F9 O1 O1 O 0 1 N N N 30.357 10.239 27.267 0.191 -2.145 -0.962 O1 7F9 3 7F9 C2 C2 C 0 1 Y N N 31.296 11.923 22.639 4.772 -0.649 0.249 C2 7F9 4 7F9 N2 N2 N 0 1 N N N 32.383 5.639 28.256 0.355 3.319 0.281 N2 7F9 5 7F9 O2 O2 O 0 1 N N N 35.216 6.650 22.684 -5.702 -1.351 0.012 O2 7F9 6 7F9 C3 C3 C 0 1 Y N N 30.030 11.510 23.041 4.249 -1.932 0.194 C3 7F9 7 7F9 O3 O3 O 0 1 N N N 28.639 10.396 24.631 2.377 -3.373 -0.044 O3 7F9 8 7F9 C4 C4 C 0 1 Y N N 29.874 10.805 24.228 2.890 -2.119 0.009 C4 7F9 9 7F9 O4 O4 O 0 1 N N N 31.439 12.614 21.474 6.105 -0.469 0.430 O4 7F9 10 7F9 C5 C5 C 0 1 Y N N 31.073 10.504 25.049 2.046 -1.006 -0.123 C5 7F9 11 7F9 O5 O5 O 0 1 N N N 30.685 5.899 26.815 -0.541 1.899 -1.169 O5 7F9 12 7F9 C6 C6 C 0 1 Y N N 32.316 10.936 24.607 2.584 0.283 -0.067 C6 7F9 13 7F9 C7 C7 C 0 1 N N N 30.946 9.759 26.312 0.599 -1.196 -0.321 C7 7F9 14 7F9 C8 C8 C 0 1 Y N N 32.451 8.022 25.457 -1.650 -0.578 0.159 C8 7F9 15 7F9 C9 C9 C 0 1 Y N N 33.810 8.081 25.743 -2.106 -1.811 -0.287 C9 7F9 16 7F9 C10 C10 C 0 1 Y N N 34.736 7.622 24.814 -3.462 -2.069 -0.336 C10 7F9 17 7F9 C11 C11 C 0 1 Y N N 34.303 7.103 23.599 -4.368 -1.096 0.061 C11 7F9 18 7F9 C12 C12 C 0 1 Y N N 32.944 7.044 23.314 -3.912 0.136 0.507 C12 7F9 19 7F9 C13 C13 C 0 1 Y N N 32.018 7.503 24.242 -2.557 0.393 0.562 C13 7F9 20 7F9 C14 C14 C 0 1 N N N 34.789 5.832 21.597 -6.578 -0.304 0.435 C14 7F9 21 7F9 C15 C15 C 0 1 N N N 31.524 6.379 27.560 -0.018 2.078 -0.089 C15 7F9 22 7F9 C16 C16 C 0 1 N N N 32.566 4.228 27.979 0.129 4.452 -0.621 C16 7F9 23 7F9 C17 C17 C 0 1 N N N 31.631 7.879 27.732 0.214 0.913 0.838 C17 7F9 24 7F9 C18 C18 C 0 1 N N N 33.533 3.995 26.839 0.639 5.736 0.036 C18 7F9 25 7F9 H1 H1 H 0 1 N N N 33.391 11.973 23.075 4.349 1.453 0.165 H1 7F9 26 7F9 H2 H2 H 0 1 N N N 32.915 6.066 28.987 0.773 3.463 1.145 H2 7F9 27 7F9 H3 H3 H 0 1 N N N 29.169 11.737 22.431 4.903 -2.786 0.297 H3 7F9 28 7F9 H4 H4 H 0 1 N N N 28.712 9.932 25.457 2.107 -3.725 0.815 H4 7F9 29 7F9 H5 H5 H 0 1 N N N 32.356 12.823 21.340 6.612 -0.429 -0.393 H5 7F9 30 7F9 H6 H6 H 0 1 N N N 33.201 10.726 25.190 1.938 1.143 -0.163 H6 7F9 31 7F9 H7 H7 H 0 1 N N N 34.146 8.484 26.687 -1.401 -2.569 -0.597 H7 7F9 32 7F9 H8 H8 H 0 1 N N N 35.792 7.668 25.036 -3.817 -3.028 -0.684 H8 7F9 33 7F9 H9 H9 H 0 1 N N N 32.608 6.641 22.370 -4.618 0.893 0.815 H9 7F9 34 7F9 H10 H10 H 0 1 N N N 30.962 7.457 24.020 -2.203 1.352 0.909 H10 7F9 35 7F9 H11 H11 H 0 1 N N N 35.656 5.568 20.973 -6.366 -0.051 1.474 H11 7F9 36 7F9 H12 H12 H 0 1 N N N 34.327 4.914 21.989 -6.424 0.575 -0.191 H12 7F9 37 7F9 H13 H13 H 0 1 N N N 34.055 6.382 20.990 -7.612 -0.637 0.347 H13 7F9 38 7F9 H14 H14 H 0 1 N N N 31.593 3.789 27.715 0.663 4.284 -1.556 H14 7F9 39 7F9 H15 H15 H 0 1 N N N 32.957 3.737 28.882 -0.938 4.547 -0.824 H15 7F9 40 7F9 H16 H16 H 0 1 N N N 32.603 8.137 28.178 -0.320 1.081 1.773 H16 7F9 41 7F9 H17 H17 H 0 1 N N N 30.821 8.241 28.383 1.281 0.818 1.041 H17 7F9 42 7F9 H18 H18 H 0 1 N N N 33.641 2.914 26.664 0.105 5.903 0.971 H18 7F9 43 7F9 H19 H19 H 0 1 N N N 33.149 4.477 25.928 1.706 5.641 0.239 H19 7F9 44 7F9 H20 H20 H 0 1 N N N 34.513 4.425 27.096 0.471 6.578 -0.635 H20 7F9 45 # 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 7F9 O4 C2 SING N N 1 7F9 C14 O2 SING N N 2 7F9 C2 C3 DOUB Y N 3 7F9 C2 C1 SING Y N 4 7F9 O2 C11 SING N N 5 7F9 C3 C4 SING Y N 6 7F9 C12 C11 DOUB Y N 7 7F9 C12 C13 SING Y N 8 7F9 C1 C6 DOUB Y N 9 7F9 C11 C10 SING Y N 10 7F9 C4 O3 SING N N 11 7F9 C4 C5 DOUB Y N 12 7F9 C13 C8 DOUB Y N 13 7F9 C6 C5 SING Y N 14 7F9 C10 C9 DOUB Y N 15 7F9 C5 C7 SING N N 16 7F9 C8 C9 SING Y N 17 7F9 C8 N1 SING N N 18 7F9 C7 N1 SING N N 19 7F9 C7 O1 DOUB N N 20 7F9 N1 C17 SING N N 21 7F9 O5 C15 DOUB N N 22 7F9 C18 C16 SING N N 23 7F9 C15 C17 SING N N 24 7F9 C15 N2 SING N N 25 7F9 C16 N2 SING N N 26 7F9 C1 H1 SING N N 27 7F9 N2 H2 SING N N 28 7F9 C3 H3 SING N N 29 7F9 O3 H4 SING N N 30 7F9 O4 H5 SING N N 31 7F9 C6 H6 SING N N 32 7F9 C9 H7 SING N N 33 7F9 C10 H8 SING N N 34 7F9 C12 H9 SING N N 35 7F9 C13 H10 SING N N 36 7F9 C14 H11 SING N N 37 7F9 C14 H12 SING N N 38 7F9 C14 H13 SING N N 39 7F9 C16 H14 SING N N 40 7F9 C16 H15 SING N N 41 7F9 C17 H16 SING N N 42 7F9 C17 H17 SING N N 43 7F9 C18 H18 SING N N 44 7F9 C18 H19 SING N N 45 7F9 C18 H20 SING N N 46 # 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 7F9 InChI InChI 1.03 "InChI=1S/C18H20N2O5/c1-3-19-17(23)11-20(12-4-7-14(25-2)8-5-12)18(24)15-9-6-13(21)10-16(15)22/h4-10,21-22H,3,11H2,1-2H3,(H,19,23)" 7F9 InChIKey InChI 1.03 YRTAPVLIGYRBPY-UHFFFAOYSA-N 7F9 SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)CN(C(=O)c1ccc(O)cc1O)c2ccc(OC)cc2" 7F9 SMILES CACTVS 3.385 "CCNC(=O)CN(C(=O)c1ccc(O)cc1O)c2ccc(OC)cc2" 7F9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)CN(c1ccc(cc1)OC)C(=O)c2ccc(cc2O)O" 7F9 SMILES "OpenEye OEToolkits" 2.0.6 "CCNC(=O)CN(c1ccc(cc1)OC)C(=O)c2ccc(cc2O)O" # 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 7F9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-(ethylamino)-2-oxidanylidene-ethyl]-~{N}-(4-methoxyphenyl)-2,4-bis(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 7F9 "Create component" 2016-10-18 RCSB 7F9 "Initial release" 2017-02-22 RCSB #