data_EC8 # _chem_comp.id EC8 _chem_comp.name "N-(7-fluoro-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl)-2-hydroxybenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H9 F4 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-14 _chem_comp.pdbx_modified_date 2019-01-18 _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 383.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EC8 _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 6FZ4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 EC8 C2 C1 C 0 1 Y N N 19.918 29.669 62.819 -2.122 -1.392 0.235 C2 EC8 1 EC8 C3 C2 C 0 1 Y N N 19.160 30.672 63.371 -3.247 -0.623 -0.027 C3 EC8 2 EC8 C4 C3 C 0 1 Y N N 19.753 31.830 63.876 -3.144 0.750 -0.116 C4 EC8 3 EC8 C5 C4 C 0 1 Y N N 21.133 31.950 63.818 -1.911 1.369 0.055 C5 EC8 4 EC8 C10 C5 C 0 1 Y N N 27.121 26.169 61.656 5.924 -2.200 0.590 C10 EC8 5 EC8 C11 C6 C 0 1 Y N N 27.295 26.523 62.991 5.755 -1.650 -0.665 C11 EC8 6 EC8 C12 C7 C 0 1 Y N N 26.532 27.536 63.565 4.642 -0.868 -0.938 C12 EC8 7 EC8 C15 C8 C 0 1 Y N N 26.176 26.831 60.872 4.984 -1.979 1.584 C15 EC8 8 EC8 C13 C9 C 0 1 Y N N 25.600 28.207 62.794 3.692 -0.639 0.066 C13 EC8 9 EC8 C14 C10 C 0 1 Y N N 25.385 27.842 61.456 3.870 -1.209 1.329 C14 EC8 10 EC8 C1 C11 C 0 1 Y N N 21.294 29.786 62.747 -0.892 -0.787 0.407 C1 EC8 11 EC8 C6 C12 C 0 1 N N N 23.129 33.267 64.309 -0.624 3.364 0.127 C6 EC8 12 EC8 C16 C13 C 0 1 N N N 17.664 30.463 63.432 -4.585 -1.290 -0.214 C16 EC8 13 EC8 C7 C14 C 0 1 N N N 23.959 32.147 63.699 0.585 2.538 0.407 C7 EC8 14 EC8 C8 C15 C 0 1 Y N N 21.900 30.921 63.237 -0.778 0.596 0.318 C8 EC8 15 EC8 C9 C16 C 0 1 N N N 24.773 29.281 63.440 2.504 0.191 -0.212 C9 EC8 16 EC8 F1 F1 F 0 1 N N N 19.378 28.565 62.295 -2.231 -2.735 0.326 F1 EC8 17 EC8 F2 F2 F 0 1 N N N 17.377 29.447 64.234 -4.920 -1.997 0.945 F2 EC8 18 EC8 F3 F3 F 0 1 N N N 17.080 31.550 63.873 -5.560 -0.317 -0.464 F3 EC8 19 EC8 F4 F4 F 0 1 N N N 17.149 30.187 62.261 -4.519 -2.173 -1.297 F4 EC8 20 EC8 N1 N1 N 0 1 N N N 21.823 33.049 64.329 -1.816 2.755 -0.037 N1 EC8 21 EC8 N2 N2 N 0 1 N N N 23.269 31.057 63.218 0.465 1.198 0.493 N2 EC8 22 EC8 N3 N3 N 0 1 N N N 24.050 30.032 62.602 1.592 0.409 0.757 N3 EC8 23 EC8 O1 O1 O 0 1 N N N 23.685 34.281 64.768 -0.537 4.573 0.048 O1 EC8 24 EC8 O2 O2 O 0 1 N N N 25.169 32.284 63.588 1.668 3.067 0.559 O2 EC8 25 EC8 O3 O3 O 0 1 N N N 24.765 29.403 64.679 2.348 0.679 -1.315 O3 EC8 26 EC8 O4 O4 O 0 1 N N N 26.737 27.842 64.885 4.475 -0.327 -2.170 O4 EC8 27 EC8 H1 H1 H 0 1 N N N 19.149 32.617 64.303 -4.022 1.344 -0.320 H1 EC8 28 EC8 H2 H2 H 0 1 N N N 27.719 25.379 61.226 6.792 -2.808 0.798 H2 EC8 29 EC8 H3 H3 H 0 1 N N N 28.031 26.005 63.589 6.490 -1.829 -1.435 H3 EC8 30 EC8 H4 H4 H 0 1 N N N 26.052 26.573 59.831 5.120 -2.420 2.560 H4 EC8 31 EC8 H5 H5 H 0 1 N N N 24.617 28.333 60.876 3.139 -1.041 2.107 H5 EC8 32 EC8 H6 H6 H 0 1 N N N 21.887 28.996 62.311 -0.019 -1.389 0.610 H6 EC8 33 EC8 H7 H7 H 0 1 N N N 21.265 33.757 64.762 -2.609 3.284 -0.221 H7 EC8 34 EC8 H8 H8 H 0 1 N N N 24.056 29.886 61.613 1.717 0.021 1.637 H8 EC8 35 EC8 H9 H9 H 0 1 N N N 26.091 28.479 65.167 3.983 -0.891 -2.783 H9 EC8 36 # 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 EC8 C15 C14 DOUB Y N 1 EC8 C15 C10 SING Y N 2 EC8 C14 C13 SING Y N 3 EC8 C10 C11 DOUB Y N 4 EC8 F4 C16 SING N N 5 EC8 F1 C2 SING N N 6 EC8 N3 N2 SING N N 7 EC8 N3 C9 SING N N 8 EC8 C1 C2 DOUB Y N 9 EC8 C1 C8 SING Y N 10 EC8 C13 C9 SING N N 11 EC8 C13 C12 DOUB Y N 12 EC8 C2 C3 SING Y N 13 EC8 C11 C12 SING Y N 14 EC8 N2 C8 SING N N 15 EC8 N2 C7 SING N N 16 EC8 C8 C5 DOUB Y N 17 EC8 C3 C16 SING N N 18 EC8 C3 C4 DOUB Y N 19 EC8 C16 F3 SING N N 20 EC8 C16 F2 SING N N 21 EC8 C9 O3 DOUB N N 22 EC8 C12 O4 SING N N 23 EC8 O2 C7 DOUB N N 24 EC8 C7 C6 SING N N 25 EC8 C5 C4 SING Y N 26 EC8 C5 N1 SING N N 27 EC8 C6 N1 SING N N 28 EC8 C6 O1 DOUB N N 29 EC8 C4 H1 SING N N 30 EC8 C10 H2 SING N N 31 EC8 C11 H3 SING N N 32 EC8 C15 H4 SING N N 33 EC8 C14 H5 SING N N 34 EC8 C1 H6 SING N N 35 EC8 N1 H7 SING N N 36 EC8 N3 H8 SING N N 37 EC8 O4 H9 SING N N 38 # 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 EC8 InChI InChI 1.03 "InChI=1S/C16H9F4N3O4/c17-9-6-11-10(5-8(9)16(18,19)20)21-14(26)15(27)23(11)22-13(25)7-3-1-2-4-12(7)24/h1-6,24H,(H,21,26)(H,22,25)" EC8 InChIKey InChI 1.03 MCKOVZZCGOMMIB-UHFFFAOYSA-N EC8 SMILES_CANONICAL CACTVS 3.385 "Oc1ccccc1C(=O)NN2C(=O)C(=O)Nc3cc(c(F)cc23)C(F)(F)F" EC8 SMILES CACTVS 3.385 "Oc1ccccc1C(=O)NN2C(=O)C(=O)Nc3cc(c(F)cc23)C(F)(F)F" EC8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)NN2c3cc(c(cc3NC(=O)C2=O)C(F)(F)F)F)O" EC8 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)NN2c3cc(c(cc3NC(=O)C2=O)C(F)(F)F)F)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 EC8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[7-fluoranyl-2,3-bis(oxidanylidene)-6-(trifluoromethyl)-4~{H}-quinoxalin-1-yl]-2-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 EC8 "Create component" 2018-03-14 EBI EC8 "Initial release" 2019-01-23 RCSB #