data_L5H # _chem_comp.id L5H _chem_comp.name "~{N}-[7-imidazol-1-yl-2,3-bis(oxidanylidene)-6-(trifluoromethyl)-4~{H}-quinoxalin-1-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H12 F3 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-22 _chem_comp.pdbx_modified_date 2019-10-25 _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 415.325 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L5H _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 6SBT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 L5H N1 N1 N 0 1 N N N 4.785 28.027 37.922 0.757 3.446 -0.016 N1 L5H 1 L5H N3 N2 N 0 1 N N N 6.226 31.596 36.427 -2.188 0.487 -0.583 N3 L5H 2 L5H C4 C1 C 0 1 Y N N 7.917 29.215 36.398 0.482 -0.221 -0.280 C4 L5H 3 L5H C5 C2 C 0 1 Y N N 8.692 28.046 36.429 1.810 -0.585 -0.130 C5 L5H 4 L5H C6 C3 C 0 1 Y N N 8.161 26.849 36.947 2.784 0.390 0.050 C6 L5H 5 L5H C7 C4 C 0 1 N N N 3.938 29.075 37.961 -0.529 3.821 -0.171 C7 L5H 6 L5H C8 C5 C 0 1 N N N 4.458 30.395 37.402 -1.574 2.778 -0.376 C8 L5H 7 L5H C10 C6 C 0 1 Y N N 6.777 33.475 35.121 -4.041 -0.885 0.242 C10 L5H 8 L5H C13 C7 C 0 1 Y N N 7.995 35.991 35.076 -5.965 -2.845 -0.115 C13 L5H 9 L5H C15 C8 C 0 1 Y N N 6.669 34.346 36.220 -4.897 -1.225 1.290 C15 L5H 10 L5H C17 C9 C 0 1 Y N N 11.203 28.328 36.513 2.831 -2.621 0.813 C17 L5H 11 L5H C1 C10 C 0 1 Y N N 6.851 26.860 37.448 2.430 1.721 0.107 C1 L5H 12 L5H C11 C11 C 0 1 Y N N 7.513 33.884 33.998 -4.162 -1.533 -0.989 C11 L5H 13 L5H C12 C12 C 0 1 Y N N 8.116 35.141 33.979 -5.123 -2.508 -1.160 C12 L5H 14 L5H C14 C13 C 0 1 Y N N 7.273 35.599 36.199 -5.853 -2.202 1.106 C14 L5H 15 L5H C16 C14 C 0 1 N N N 8.985 25.552 36.995 4.228 -0.011 0.214 C16 L5H 16 L5H C18 C15 C 0 1 Y N N 11.706 28.060 34.498 2.444 -4.011 -0.794 C18 L5H 17 L5H C19 C16 C 0 1 Y N N 10.331 27.925 34.572 1.927 -2.827 -1.176 C19 L5H 18 L5H C2 C17 C 0 1 Y N N 6.089 28.028 37.422 1.101 2.097 -0.054 C2 L5H 19 L5H C3 C18 C 0 1 Y N N 6.604 29.223 36.899 0.122 1.121 -0.251 C3 L5H 20 L5H C9 C19 C 0 1 N N N 6.116 32.115 35.185 -3.013 0.161 0.432 C9 L5H 21 L5H F1 F1 F 0 1 N N N 9.370 25.154 35.787 4.379 -0.732 1.403 F1 L5H 22 L5H F2 F2 F 0 1 N N N 10.075 25.770 37.729 4.615 -0.810 -0.868 F2 L5H 23 L5H F3 F3 F 0 1 N N N 8.320 24.545 37.561 5.028 1.135 0.257 F3 L5H 24 L5H N2 N3 N 0 1 N N N 5.738 30.362 36.901 -1.215 1.479 -0.403 N2 L5H 25 L5H N4 N4 N 0 1 Y N N 9.995 28.103 35.894 2.172 -1.940 -0.160 N4 L5H 26 L5H N5 N5 N 0 1 Y N N 12.228 28.308 35.686 2.990 -3.856 0.421 N5 L5H 27 L5H O1 O1 O 0 1 N N N 5.565 31.590 34.207 -2.913 0.727 1.503 O1 L5H 28 L5H O2 O2 O 0 1 N N N 2.796 28.998 38.420 -0.832 4.997 -0.143 O2 L5H 29 L5H O3 O3 O 0 1 N N N 3.705 31.380 37.422 -2.738 3.096 -0.517 O3 L5H 30 L5H H3 H1 H 0 1 N N N 4.445 27.161 38.288 1.445 4.117 0.118 H3 L5H 31 L5H H4 H2 H 0 1 N N N 6.715 32.158 37.094 -2.268 0.036 -1.438 H4 L5H 32 L5H H2 H3 H 0 1 N N N 8.335 30.121 35.984 -0.274 -0.980 -0.420 H2 L5H 33 L5H H7 H4 H 0 1 N N N 8.466 36.963 35.055 -6.715 -3.608 -0.254 H7 L5H 34 L5H H9 H5 H 0 1 N N N 6.110 34.038 37.091 -4.810 -0.725 2.243 H9 L5H 35 L5H H10 H6 H 0 1 N N N 11.301 28.504 37.574 3.170 -2.209 1.752 H10 L5H 36 L5H H1 H7 H 0 1 N N N 6.428 25.955 37.858 3.190 2.476 0.248 H1 L5H 37 L5H H5 H8 H 0 1 N N N 7.612 33.225 33.148 -3.506 -1.271 -1.805 H5 L5H 38 L5H H6 H9 H 0 1 N N N 8.678 35.456 33.112 -5.218 -3.010 -2.111 H6 L5H 39 L5H H8 H10 H 0 1 N N N 7.182 36.262 37.047 -6.514 -2.470 1.918 H8 L5H 40 L5H H11 H11 H 0 1 N N N 12.279 27.974 33.586 2.421 -4.926 -1.366 H11 L5H 41 L5H H12 H12 H 0 1 N N N 9.656 27.721 33.754 1.417 -2.618 -2.105 H12 L5H 42 # # 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 L5H C12 C11 DOUB Y N 1 L5H C12 C13 SING Y N 2 L5H C11 C10 SING Y N 3 L5H O1 C9 DOUB N N 4 L5H C18 C19 DOUB Y N 5 L5H C18 N5 SING Y N 6 L5H C19 N4 SING Y N 7 L5H C13 C14 DOUB Y N 8 L5H C10 C9 SING N N 9 L5H C10 C15 DOUB Y N 10 L5H C9 N3 SING N N 11 L5H N5 C17 DOUB Y N 12 L5H F1 C16 SING N N 13 L5H N4 C5 SING N N 14 L5H N4 C17 SING Y N 15 L5H C14 C15 SING Y N 16 L5H C4 C5 DOUB Y N 17 L5H C4 C3 SING Y N 18 L5H N3 N2 SING N N 19 L5H C5 C6 SING Y N 20 L5H C3 N2 SING N N 21 L5H C3 C2 DOUB Y N 22 L5H N2 C8 SING N N 23 L5H C6 C16 SING N N 24 L5H C6 C1 DOUB Y N 25 L5H C16 F3 SING N N 26 L5H C16 F2 SING N N 27 L5H C8 O3 DOUB N N 28 L5H C8 C7 SING N N 29 L5H C2 C1 SING Y N 30 L5H C2 N1 SING N N 31 L5H N1 C7 SING N N 32 L5H C7 O2 DOUB N N 33 L5H N1 H3 SING N N 34 L5H N3 H4 SING N N 35 L5H C4 H2 SING N N 36 L5H C13 H7 SING N N 37 L5H C15 H9 SING N N 38 L5H C17 H10 SING N N 39 L5H C1 H1 SING N N 40 L5H C11 H5 SING N N 41 L5H C12 H6 SING N N 42 L5H C14 H8 SING N N 43 L5H C18 H11 SING N N 44 L5H C19 H12 SING N N 45 # # 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 L5H InChI InChI 1.03 "InChI=1S/C19H12F3N5O3/c20-19(21,22)12-8-13-15(9-14(12)26-7-6-23-10-26)27(18(30)17(29)24-13)25-16(28)11-4-2-1-3-5-11/h1-10H,(H,24,29)(H,25,28)" L5H InChIKey InChI 1.03 IOLCYQPDALFXJR-UHFFFAOYSA-N L5H SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cc2NC(=O)C(=O)N(NC(=O)c3ccccc3)c2cc1n4ccnc4" L5H SMILES CACTVS 3.385 "FC(F)(F)c1cc2NC(=O)C(=O)N(NC(=O)c3ccccc3)c2cc1n4ccnc4" L5H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)NN2c3cc(c(cc3NC(=O)C2=O)C(F)(F)F)n4ccnc4" L5H SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)NN2c3cc(c(cc3NC(=O)C2=O)C(F)(F)F)n4ccnc4" # _pdbx_chem_comp_identifier.comp_id L5H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[7-imidazol-1-yl-2,3-bis(oxidanylidene)-6-(trifluoromethyl)-4~{H}-quinoxalin-1-yl]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 L5H "Create component" 2019-07-22 PDBE L5H "Initial release" 2019-10-30 RCSB ##