data_OY2 # _chem_comp.id OY2 _chem_comp.name "methyl 4-ethyl-1-propanoyl-2,3-dihydroquinoxaline-6-carboxylate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-07 _chem_comp.pdbx_modified_date 2020-07-17 _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 276.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OY2 _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 6YLK _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 OY2 C1 C1 C 0 1 N N N -4.563 -4.835 -27.864 4.362 1.169 -0.010 C1 OY2 1 OY2 C6 C2 C 0 1 Y N N -2.113 -4.906 -26.436 0.701 0.268 0.194 C6 OY2 2 OY2 C5 C3 C 0 1 Y N N -1.347 -6.162 -26.310 -0.059 -0.902 0.202 C5 OY2 3 OY2 C3 C4 C 0 1 N N N -3.296 -5.585 -24.487 2.711 -1.098 0.576 C3 OY2 4 OY2 C14 C5 C 0 1 N N N -1.005 -9.396 -26.164 0.344 -4.551 -0.240 C14 OY2 5 OY2 C11 C6 C 0 1 N N N 3.540 -6.690 -29.139 -5.584 1.739 -0.128 C11 OY2 6 OY2 C10 C7 C 0 1 N N N 1.608 -5.297 -28.452 -3.534 0.522 0.002 C10 OY2 7 OY2 C9 C8 C 0 1 Y N N 0.312 -5.179 -27.737 -2.063 0.433 0.070 C9 OY2 8 OY2 C8 C9 C 0 1 Y N N -0.394 -3.987 -27.841 -1.291 1.597 0.060 C8 OY2 9 OY2 N N1 N 0 1 N N N -3.336 -4.912 -25.761 2.100 0.201 0.250 N OY2 10 OY2 C C10 C 0 1 N N N -4.460 -4.521 -26.376 2.860 1.289 0.013 C OY2 11 OY2 O O1 O 0 1 N N N -5.402 -4.010 -25.789 2.335 2.365 -0.183 O OY2 12 OY2 C12 C11 C 0 1 Y N N -0.135 -6.258 -26.976 -1.441 -0.816 0.138 C12 OY2 13 OY2 C13 C12 C 0 1 N N N -1.056 -8.329 -25.100 -0.267 -3.164 -0.446 C13 OY2 14 OY2 C2 C13 C 0 1 N N N -5.663 -4.075 -28.546 4.975 2.509 -0.420 C2 OY2 15 OY2 C4 C14 C 0 1 N N N -3.207 -7.048 -24.931 1.924 -2.174 -0.184 C4 OY2 16 OY2 C7 C15 C 0 1 Y N N -1.612 -3.847 -27.183 0.082 1.510 0.125 C7 OY2 17 OY2 N1 N2 N 0 1 N N N -1.867 -7.187 -25.503 0.533 -2.165 0.276 N1 OY2 18 OY2 O1 O2 O 0 1 N N N 2.311 -6.557 -28.439 -4.133 1.727 -0.063 O1 OY2 19 OY2 O2 O3 O 0 1 N N N 2.041 -4.348 -29.077 -4.205 -0.491 0.006 O2 OY2 20 OY2 H1 H1 H 0 1 N N N -4.754 -5.912 -27.983 4.719 0.894 0.983 H1 OY2 21 OY2 H2 H2 H 0 1 N N N -3.608 -4.577 -28.344 4.654 0.401 -0.726 H2 OY2 22 OY2 H3 H3 H 0 1 N N N -2.415 -5.287 -23.900 3.754 -1.108 0.260 H3 OY2 23 OY2 H4 H4 H 0 1 N N N -4.208 -5.395 -23.901 2.647 -1.279 1.650 H4 OY2 24 OY2 H5 H5 H 0 1 N N N -0.384 -10.234 -25.814 1.390 -4.536 -0.543 H5 OY2 25 OY2 H6 H6 H 0 1 N N N -2.023 -9.756 -26.371 0.274 -4.827 0.812 H6 OY2 26 OY2 H7 H7 H 0 1 N N N -0.571 -8.976 -27.083 -0.199 -5.280 -0.843 H7 OY2 27 OY2 H8 H8 H 0 1 N N N 3.924 -7.713 -29.015 -5.913 1.199 -1.016 H8 OY2 28 OY2 H9 H9 H 0 1 N N N 3.377 -6.487 -30.208 -5.991 1.257 0.762 H9 OY2 29 OY2 H10 H10 H 0 1 N N N 4.271 -5.973 -28.736 -5.937 2.769 -0.177 H10 OY2 30 OY2 H11 H11 H 0 1 N N N 0.001 -3.172 -28.430 -1.770 2.564 0.003 H11 OY2 31 OY2 H12 H12 H 0 1 N N N 0.456 -7.159 -26.906 -2.038 -1.716 0.141 H12 OY2 32 OY2 H13 H13 H 0 1 N N N -1.485 -8.762 -24.184 -0.274 -2.924 -1.509 H13 OY2 33 OY2 H14 H14 H 0 1 N N N -0.032 -7.982 -24.897 -1.288 -3.156 -0.065 H14 OY2 34 OY2 H15 H15 H 0 1 N N N -5.687 -4.342 -29.613 4.617 2.784 -1.412 H15 OY2 35 OY2 H16 H16 H 0 1 N N N -6.627 -4.330 -28.082 4.682 3.277 0.297 H16 OY2 36 OY2 H17 H17 H 0 1 N N N -5.481 -2.995 -28.443 6.061 2.422 -0.436 H17 OY2 37 OY2 H18 H18 H 0 1 N N N -3.975 -7.271 -25.686 1.956 -1.962 -1.253 H18 OY2 38 OY2 H19 H19 H 0 1 N N N -3.332 -7.722 -24.071 2.366 -3.152 0.007 H19 OY2 39 OY2 H20 H20 H 0 1 N N N -2.164 -2.921 -27.252 0.680 2.409 0.117 H20 OY2 40 # # 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 OY2 C11 O1 SING N N 1 OY2 O2 C10 DOUB N N 2 OY2 C2 C1 SING N N 3 OY2 C10 O1 SING N N 4 OY2 C10 C9 SING N N 5 OY2 C1 C SING N N 6 OY2 C8 C9 DOUB Y N 7 OY2 C8 C7 SING Y N 8 OY2 C9 C12 SING Y N 9 OY2 C7 C6 DOUB Y N 10 OY2 C12 C5 DOUB Y N 11 OY2 C6 C5 SING Y N 12 OY2 C6 N SING N N 13 OY2 C O DOUB N N 14 OY2 C N SING N N 15 OY2 C5 N1 SING N N 16 OY2 C14 C13 SING N N 17 OY2 N C3 SING N N 18 OY2 N1 C13 SING N N 19 OY2 N1 C4 SING N N 20 OY2 C4 C3 SING N N 21 OY2 C1 H1 SING N N 22 OY2 C1 H2 SING N N 23 OY2 C3 H3 SING N N 24 OY2 C3 H4 SING N N 25 OY2 C14 H5 SING N N 26 OY2 C14 H6 SING N N 27 OY2 C14 H7 SING N N 28 OY2 C11 H8 SING N N 29 OY2 C11 H9 SING N N 30 OY2 C11 H10 SING N N 31 OY2 C8 H11 SING N N 32 OY2 C12 H12 SING N N 33 OY2 C13 H13 SING N N 34 OY2 C13 H14 SING N N 35 OY2 C2 H15 SING N N 36 OY2 C2 H16 SING N N 37 OY2 C2 H17 SING N N 38 OY2 C4 H18 SING N N 39 OY2 C4 H19 SING N N 40 OY2 C7 H20 SING N N 41 # # 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 OY2 InChI InChI 1.03 "InChI=1S/C15H20N2O3/c1-4-14(18)17-9-8-16(5-2)13-10-11(15(19)20-3)6-7-12(13)17/h6-7,10H,4-5,8-9H2,1-3H3" OY2 InChIKey InChI 1.03 QDHABPUVVIONNJ-UHFFFAOYSA-N OY2 SMILES_CANONICAL CACTVS 3.385 "CCN1CCN(C(=O)CC)c2ccc(cc12)C(=O)OC" OY2 SMILES CACTVS 3.385 "CCN1CCN(C(=O)CC)c2ccc(cc12)C(=O)OC" OY2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN(c2c1ccc(c2)C(=O)OC)CC" OY2 SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN(c2c1ccc(c2)C(=O)OC)CC" # _pdbx_chem_comp_identifier.comp_id OY2 _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 "methyl 4-ethyl-1-propanoyl-2,3-dihydroquinoxaline-6-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OY2 "Create component" 2020-04-07 PDBE OY2 "Initial release" 2020-07-22 RCSB ##