data_AAK # _chem_comp.id AAK _chem_comp.name "~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H22 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-18 _chem_comp.pdbx_modified_date 2018-03-09 _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 290.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AAK _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 5OSJ _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 AAK C12 C1 C 0 1 Y N N -6.469 -3.169 6.145 -0.239 -2.287 0.153 C12 AAK 1 AAK C11 C2 C 0 1 Y N N -7.787 -3.543 5.782 0.252 -0.992 0.104 C11 AAK 2 AAK O2 O1 O 0 1 N N N -9.877 -2.428 2.425 4.181 -0.124 0.319 O2 AAK 3 AAK O1 O2 O 0 1 N N N -10.132 -3.720 8.579 -2.764 1.011 0.124 O1 AAK 4 AAK C7 C3 C 0 1 N N N -10.145 -3.501 2.977 3.429 0.781 0.029 C7 AAK 5 AAK C8 C4 C 0 1 N N N -11.358 -4.236 2.404 3.966 2.177 -0.157 C8 AAK 6 AAK C9 C5 C 0 1 N N N -11.170 -5.467 1.449 5.491 2.156 -0.047 C9 AAK 7 AAK N1 N1 N 0 1 N N N -9.457 -3.974 4.068 2.112 0.539 -0.129 N1 AAK 8 AAK C6 C6 C 0 1 N N N -10.049 -5.035 4.949 1.169 1.645 -0.353 C6 AAK 9 AAK C5 C7 C 0 1 N N N -9.753 -4.985 6.414 -0.055 1.423 0.547 C5 AAK 10 AAK C10 C8 C 0 1 Y N N -8.156 -3.525 4.357 1.617 -0.772 -0.081 C10 AAK 11 AAK C15 C9 C 0 1 Y N N -7.174 -3.156 3.393 2.477 -1.850 -0.215 C15 AAK 12 AAK C14 C10 C 0 1 Y N N -5.861 -2.809 3.808 1.980 -3.139 -0.164 C14 AAK 13 AAK C13 C11 C 0 1 Y N N -5.530 -2.796 5.163 0.627 -3.357 0.025 C13 AAK 14 AAK N N2 N 0 1 N N N -8.826 -3.909 6.685 -0.619 0.101 0.237 N AAK 15 AAK C C12 C 0 1 N N N -8.974 -3.291 7.833 -1.948 -0.059 0.082 C AAK 16 AAK O O3 O 0 1 N N N -8.253 -2.449 8.292 -2.411 -1.169 -0.095 O AAK 17 AAK C1 C13 C 0 1 N N N -10.477 -3.280 9.886 -4.185 0.765 -0.050 C1 AAK 18 AAK C4 C14 C 0 1 N N N -10.441 -1.734 9.872 -4.426 0.117 -1.415 C4 AAK 19 AAK C3 C15 C 0 1 N N N -11.826 -3.949 10.160 -4.679 -0.172 1.054 C3 AAK 20 AAK C2 C16 C 0 1 N N N -9.522 -3.793 10.940 -4.946 2.090 0.027 C2 AAK 21 AAK H1 H1 H 0 1 N N N -6.181 -3.170 7.186 -1.295 -2.460 0.296 H1 AAK 22 AAK H2 H2 H 0 1 N N N -11.942 -3.490 1.845 3.678 2.550 -1.140 H2 AAK 23 AAK H3 H3 H 0 1 N N N -11.945 -4.592 3.264 3.555 2.830 0.614 H3 AAK 24 AAK H4 H4 H 0 1 N N N -12.155 -5.852 1.148 5.780 1.783 0.936 H4 AAK 25 AAK H5 H5 H 0 1 N N N -10.610 -5.155 0.555 5.902 1.503 -0.817 H5 AAK 26 AAK H6 H6 H 0 1 N N N -10.613 -6.257 1.974 5.880 3.165 -0.181 H6 AAK 27 AAK H7 H7 H 0 1 N N N -11.142 -4.981 4.835 1.646 2.592 -0.098 H7 AAK 28 AAK H8 H8 H 0 1 N N N -9.689 -6.006 4.577 0.860 1.658 -1.398 H8 AAK 29 AAK H9 H9 H 0 1 N N N -10.686 -4.813 6.970 0.247 1.457 1.594 H9 AAK 30 AAK H10 H10 H 0 1 N N N -9.308 -5.940 6.730 -0.799 2.195 0.353 H10 AAK 31 AAK H11 H11 H 0 1 N N N -7.429 -3.140 2.344 3.534 -1.683 -0.363 H11 AAK 32 AAK H12 H12 H 0 1 N N N -5.115 -2.554 3.070 2.651 -3.979 -0.269 H12 AAK 33 AAK H13 H13 H 0 1 N N N -4.538 -2.495 5.464 0.245 -4.366 0.064 H13 AAK 34 AAK H14 H14 H 0 1 N N N -10.703 -1.352 10.869 -3.884 -0.827 -1.470 H14 AAK 35 AAK H15 H15 H 0 1 N N N -9.430 -1.393 9.603 -5.492 -0.068 -1.546 H15 AAK 36 AAK H16 H16 H 0 1 N N N -11.164 -1.357 9.133 -4.074 0.784 -2.201 H16 AAK 37 AAK H17 H17 H 0 1 N N N -12.180 -3.665 11.162 -4.506 0.289 2.026 H17 AAK 38 AAK H18 H18 H 0 1 N N N -12.557 -3.621 9.406 -5.745 -0.358 0.923 H18 AAK 39 AAK H19 H19 H 0 1 N N N -11.710 -5.042 10.108 -4.136 -1.116 0.999 H19 AAK 40 AAK H20 H20 H 0 1 N N N -9.834 -3.425 11.928 -4.594 2.757 -0.759 H20 AAK 41 AAK H21 H21 H 0 1 N N N -9.532 -4.893 10.939 -6.012 1.905 -0.103 H21 AAK 42 AAK H22 H22 H 0 1 N N N -8.506 -3.435 10.719 -4.773 2.551 1.000 H22 AAK 43 # 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 AAK C9 C8 SING N N 1 AAK C8 C7 SING N N 2 AAK O2 C7 DOUB N N 3 AAK C7 N1 SING N N 4 AAK C15 C14 DOUB Y N 5 AAK C15 C10 SING Y N 6 AAK C14 C13 SING Y N 7 AAK N1 C10 SING N N 8 AAK N1 C6 SING N N 9 AAK C10 C11 DOUB Y N 10 AAK C6 C5 SING N N 11 AAK C13 C12 DOUB Y N 12 AAK C11 C12 SING Y N 13 AAK C11 N SING N N 14 AAK C5 N SING N N 15 AAK N C SING N N 16 AAK C O DOUB N N 17 AAK C O1 SING N N 18 AAK O1 C1 SING N N 19 AAK C4 C1 SING N N 20 AAK C1 C3 SING N N 21 AAK C1 C2 SING N N 22 AAK C12 H1 SING N N 23 AAK C8 H2 SING N N 24 AAK C8 H3 SING N N 25 AAK C9 H4 SING N N 26 AAK C9 H5 SING N N 27 AAK C9 H6 SING N N 28 AAK C6 H7 SING N N 29 AAK C6 H8 SING N N 30 AAK C5 H9 SING N N 31 AAK C5 H10 SING N N 32 AAK C15 H11 SING N N 33 AAK C14 H12 SING N N 34 AAK C13 H13 SING N N 35 AAK C4 H14 SING N N 36 AAK C4 H15 SING N N 37 AAK C4 H16 SING N N 38 AAK C3 H17 SING N N 39 AAK C3 H18 SING N N 40 AAK C3 H19 SING N N 41 AAK C2 H20 SING N N 42 AAK C2 H21 SING N N 43 AAK C2 H22 SING N N 44 # 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 AAK InChI InChI 1.03 "InChI=1S/C16H22N2O3/c1-5-14(19)17-10-11-18(15(20)21-16(2,3)4)13-9-7-6-8-12(13)17/h6-9H,5,10-11H2,1-4H3" AAK InChIKey InChI 1.03 CNDTUXVSHRKQMX-UHFFFAOYSA-N AAK SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CCN(C(=O)OC(C)(C)C)c2ccccc12" AAK SMILES CACTVS 3.385 "CCC(=O)N1CCN(C(=O)OC(C)(C)C)c2ccccc12" AAK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCN(c2c1cccc2)C(=O)OC(C)(C)C" AAK SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCN(c2c1cccc2)C(=O)OC(C)(C)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 AAK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-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 AAK "Create component" 2017-08-18 EBI AAK "Initial release" 2018-03-14 RCSB #