data_D7T # _chem_comp.id D7T _chem_comp.name "1-(4-(3-methylbenzyl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-08 _chem_comp.pdbx_modified_date 2019-01-25 _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 280.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D7T _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 6FFD _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 D7T N1 N1 N 0 1 N N N -36.118 70.546 12.760 0.167 0.300 0.021 N1 D7T 1 D7T C4 C1 C 0 1 N N N -37.322 71.041 13.433 1.184 0.938 -0.825 C4 D7T 2 D7T C5 C2 C 0 1 Y N N -38.604 70.948 12.636 2.518 0.277 -0.590 C5 D7T 3 D7T C6 C3 C 0 1 Y N N -39.815 71.321 13.200 2.953 -0.723 -1.440 C6 D7T 4 D7T C7 C4 C 0 1 Y N N -40.980 71.282 12.455 4.176 -1.330 -1.225 C7 D7T 5 D7T C8 C5 C 0 1 Y N N -40.944 70.866 11.139 4.965 -0.936 -0.160 C8 D7T 6 D7T C10 C6 C 0 1 N N N -39.716 70.012 9.116 5.390 0.492 1.851 C10 D7T 7 D7T C13 C7 C 0 1 Y N N -35.856 72.599 11.425 -0.967 2.408 -0.146 C13 D7T 8 D7T C15 C8 C 0 1 Y N N -33.839 73.030 10.192 -3.356 2.538 -0.014 C15 D7T 9 D7T C17 C9 C 0 1 Y N N -34.092 70.943 11.360 -2.265 0.408 0.141 C17 D7T 10 D7T O O1 O 0 1 N N N -32.582 67.699 11.491 -4.527 -1.019 -0.136 O D7T 11 D7T C1 C10 C 0 1 N N N -32.991 68.733 10.992 -3.531 -1.629 0.189 C1 D7T 12 D7T C C11 C 0 1 N N N -32.816 69.009 9.527 -3.613 -3.105 0.483 C D7T 13 D7T N N2 N 0 1 N N N -33.632 69.666 11.763 -2.349 -0.988 0.285 N D7T 14 D7T C16 C12 C 0 1 Y N N -33.333 71.793 10.557 -3.427 1.166 0.134 C16 D7T 15 D7T C14 C13 C 0 1 Y N N -35.090 73.426 10.614 -2.127 3.156 -0.154 C14 D7T 16 D7T C12 C14 C 0 1 Y N N -35.354 71.358 11.822 -1.025 1.026 0.004 C12 D7T 17 D7T C3 C15 C 0 1 N N N -35.484 69.369 13.363 -0.014 -1.107 -0.346 C3 D7T 18 D7T C2 C16 C 0 1 N N N -33.991 69.380 13.156 -1.101 -1.724 0.547 C2 D7T 19 D7T C11 C17 C 0 1 Y N N -38.592 70.518 11.310 3.310 0.674 0.471 C11 D7T 20 D7T C9 C18 C 0 1 Y N N -39.752 70.475 10.548 4.531 0.063 0.689 C9 D7T 21 D7T H1 H1 H 0 1 N N N -37.157 72.099 13.686 0.905 0.831 -1.873 H1 D7T 22 D7T H2 H2 H 0 1 N N N -37.456 70.460 14.357 1.254 1.996 -0.574 H2 D7T 23 D7T H3 H3 H 0 1 N N N -39.849 71.645 14.230 2.337 -1.031 -2.272 H3 D7T 24 D7T H4 H4 H 0 1 N N N -41.918 71.577 12.903 4.516 -2.111 -1.889 H4 D7T 25 D7T H5 H5 H 0 1 N N N -41.857 70.845 10.562 5.921 -1.411 0.008 H5 D7T 26 D7T H6 H6 H 0 1 N N N -39.540 70.874 8.456 6.051 1.299 1.535 H6 D7T 27 D7T H7 H7 H 0 1 N N N -38.905 69.281 8.988 4.754 0.840 2.664 H7 D7T 28 D7T H8 H8 H 0 1 N N N -40.677 69.543 8.858 5.987 -0.354 2.193 H8 D7T 29 D7T H9 H9 H 0 1 N N N -36.837 72.915 11.748 -0.010 2.898 -0.257 H9 D7T 30 D7T H10 H10 H 0 1 N N N -33.249 73.689 9.572 -4.261 3.128 -0.019 H10 D7T 31 D7T H11 H11 H 0 1 N N N -32.294 68.164 9.054 -3.483 -3.668 -0.441 H11 D7T 32 D7T H12 H12 H 0 1 N N N -33.803 69.139 9.058 -2.829 -3.379 1.189 H12 D7T 33 D7T H13 H13 H 0 1 N N N -32.223 69.926 9.395 -4.587 -3.335 0.915 H13 D7T 34 D7T H14 H14 H 0 1 N N N -32.353 71.488 10.220 -4.386 0.683 0.243 H14 D7T 35 D7T H15 H15 H 0 1 N N N -35.478 74.388 10.311 -2.075 4.229 -0.271 H15 D7T 36 D7T H16 H16 H 0 1 N N N -35.695 69.363 14.442 -0.319 -1.175 -1.390 H16 D7T 37 D7T H17 H17 H 0 1 N N N -35.902 68.462 12.902 0.923 -1.645 -0.205 H17 D7T 38 D7T H18 H18 H 0 1 N N N -33.587 68.395 13.432 -0.822 -1.621 1.595 H18 D7T 39 D7T H19 H19 H 0 1 N N N -33.548 70.152 13.803 -1.232 -2.777 0.298 H19 D7T 40 D7T H20 H20 H 0 1 N N N -37.657 70.211 10.864 2.970 1.455 1.135 H20 D7T 41 # 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 D7T C10 C9 SING N N 1 D7T C C1 SING N N 2 D7T C15 C16 DOUB Y N 3 D7T C15 C14 SING Y N 4 D7T C9 C8 DOUB Y N 5 D7T C9 C11 SING Y N 6 D7T C16 C17 SING Y N 7 D7T C14 C13 DOUB Y N 8 D7T C1 O DOUB N N 9 D7T C1 N SING N N 10 D7T C8 C7 SING Y N 11 D7T C11 C5 DOUB Y N 12 D7T C17 N SING N N 13 D7T C17 C12 DOUB Y N 14 D7T C13 C12 SING Y N 15 D7T N C2 SING N N 16 D7T C12 N1 SING N N 17 D7T C7 C6 DOUB Y N 18 D7T C5 C6 SING Y N 19 D7T C5 C4 SING N N 20 D7T N1 C3 SING N N 21 D7T N1 C4 SING N N 22 D7T C2 C3 SING N N 23 D7T C4 H1 SING N N 24 D7T C4 H2 SING N N 25 D7T C6 H3 SING N N 26 D7T C7 H4 SING N N 27 D7T C8 H5 SING N N 28 D7T C10 H6 SING N N 29 D7T C10 H7 SING N N 30 D7T C10 H8 SING N N 31 D7T C13 H9 SING N N 32 D7T C15 H10 SING N N 33 D7T C H11 SING N N 34 D7T C H12 SING N N 35 D7T C H13 SING N N 36 D7T C16 H14 SING N N 37 D7T C14 H15 SING N N 38 D7T C3 H16 SING N N 39 D7T C3 H17 SING N N 40 D7T C2 H18 SING N N 41 D7T C2 H19 SING N N 42 D7T C11 H20 SING N N 43 # 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 D7T InChI InChI 1.03 "InChI=1S/C18H20N2O/c1-14-6-5-7-16(12-14)13-19-10-11-20(15(2)21)18-9-4-3-8-17(18)19/h3-9,12H,10-11,13H2,1-2H3" D7T InChIKey InChI 1.03 GJDUNGUDLCUYKF-UHFFFAOYSA-N D7T SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCN(Cc2cccc(C)c2)c3ccccc13" D7T SMILES CACTVS 3.385 "CC(=O)N1CCN(Cc2cccc(C)c2)c3ccccc13" D7T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)CN2CCN(c3c2cccc3)C(=O)C" D7T SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)CN2CCN(c3c2cccc3)C(=O)C" # 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 D7T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[4-[(3-methylphenyl)methyl]-2,3-dihydroquinoxalin-1-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D7T "Create component" 2018-01-08 EBI D7T "Initial release" 2019-01-30 RCSB #