data_NYI
# 
_chem_comp.id                                    NYI 
_chem_comp.name                                  4-prop-2-enoyl-1,3-dihydroquinoxalin-2-one 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-24 
_chem_comp.pdbx_modified_date                    2022-09-23 
_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                        202.209 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NYI 
_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        8AOD 
_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 
NYI N3  N1  N 0 1 N N N -32.095 -6.106 28.065 1.379  1.750  -0.325 N3  NYI 1  
NYI C4  C1  C 0 1 Y N N -31.557 -5.283 29.043 1.649  0.389  -0.141 C4  NYI 2  
NYI C5  C2  C 0 1 Y N N -31.345 -5.802 30.320 2.942  -0.098 -0.241 C5  NYI 3  
NYI C6  C3  C 0 1 Y N N -30.803 -5.020 31.315 3.186  -1.447 -0.061 C6  NYI 4  
NYI C7  C4  C 0 1 Y N N -30.457 -3.703 31.051 2.146  -2.314 0.219  C7  NYI 5  
NYI C8  C5  C 0 1 Y N N -30.652 -3.179 29.787 0.851  -1.837 0.322  C8  NYI 6  
NYI C15 C6  C 0 1 N N N -32.320 0.132  27.545 -4.186 -0.909 -0.246 C15 NYI 7  
NYI C14 C7  C 0 1 N N N -31.766 -1.096 28.072 -3.126 -0.164 0.058  C14 NYI 8  
NYI C12 C8  C 0 1 N N N -31.867 -2.246 27.075 -1.773 -0.728 -0.059 C12 NYI 9  
NYI O13 O1  O 0 1 N N N -32.337 -2.049 25.961 -1.622 -1.875 -0.434 O13 NYI 10 
NYI N10 N2  N 0 1 N N N -31.426 -3.489 27.442 -0.700 0.027  0.249  N10 NYI 11 
NYI C11 C9  C 0 1 N N N -31.222 -4.501 26.391 -0.850 1.419  0.716  C11 NYI 12 
NYI C2  C10 C 0 1 N N N -31.768 -5.824 26.836 0.195  2.273  0.045  C2  NYI 13 
NYI C9  C11 C 0 1 Y N N -31.210 -3.959 28.778 0.601  -0.488 0.146  C9  NYI 14 
NYI O1  O2  O 0 1 N N N -31.831 -6.613 25.756 -0.033 3.446  -0.163 O1  NYI 15 
NYI H1  H1  H 0 1 N N N -32.698 -6.871 28.290 2.055  2.323  -0.720 H1  NYI 16 
NYI H17 H2  H 0 1 N N N -31.609 -6.828 30.531 3.758  0.575  -0.460 H17 NYI 17 
NYI H18 H3  H 0 1 N N N -30.647 -5.432 32.301 4.195  -1.825 -0.139 H18 NYI 18 
NYI H19 H4  H 0 1 N N N -30.036 -3.088 31.832 2.345  -3.367 0.356  H19 NYI 19 
NYI H20 H5  H 0 1 N N N -30.369 -2.157 29.581 0.040  -2.515 0.540  H20 NYI 20 
NYI H25 H7  H 0 1 N N N -32.739 0.152  26.550 -5.179 -0.495 -0.160 H25 NYI 21 
NYI H24 H8  H 0 1 N N N -32.314 1.029  28.147 -4.052 -1.927 -0.579 H24 NYI 22 
NYI H23 H10 H 0 1 N N N -31.332 -1.188 29.056 -3.260 0.855  0.391  H23 NYI 23 
NYI H21 H11 H 0 1 N N N -30.146 -4.602 26.187 -1.843 1.783  0.452  H21 NYI 24 
NYI H22 H12 H 0 1 N N N -31.741 -4.183 25.475 -0.719 1.465  1.797  H22 NYI 25 
# 
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 
NYI O1  C2  DOUB N N 1  
NYI O13 C12 DOUB N N 2  
NYI C11 C2  SING N N 3  
NYI C11 N10 SING N N 4  
NYI C2  N3  SING N N 5  
NYI C12 N10 SING N N 6  
NYI C12 C14 SING N N 7  
NYI N10 C9  SING N N 8  
NYI C15 C14 DOUB N N 9  
NYI N3  C4  SING N N 10 
NYI C9  C4  DOUB Y N 11 
NYI C9  C8  SING Y N 12 
NYI C4  C5  SING Y N 13 
NYI C8  C7  DOUB Y N 14 
NYI C5  C6  DOUB Y N 15 
NYI C7  C6  SING Y N 16 
NYI N3  H1  SING N N 17 
NYI C5  H17 SING N N 18 
NYI C6  H18 SING N N 19 
NYI C7  H19 SING N N 20 
NYI C8  H20 SING N N 21 
NYI C15 H25 SING N N 22 
NYI C15 H24 SING N N 23 
NYI C14 H23 SING N N 24 
NYI C11 H21 SING N N 25 
NYI C11 H22 SING N N 26 
# 
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 
NYI InChI            InChI                1.06    "InChI=1S/C11H10N2O2/c1-2-11(15)13-7-10(14)12-8-5-3-4-6-9(8)13/h2-6H,1,7H2,(H,12,14)" 
NYI InChIKey         InChI                1.06    JQTQCSOPRIYFTH-UHFFFAOYSA-N                                                           
NYI SMILES_CANONICAL CACTVS               3.385   "C=CC(=O)N1CC(=O)Nc2ccccc12"                                                          
NYI SMILES           CACTVS               3.385   "C=CC(=O)N1CC(=O)Nc2ccccc12"                                                          
NYI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C=CC(=O)N1CC(=O)Nc2c1cccc2"                                                          
NYI SMILES           "OpenEye OEToolkits" 3.1.0.0 "C=CC(=O)N1CC(=O)Nc2c1cccc2"                                                          
# 
_pdbx_chem_comp_identifier.comp_id           NYI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        4-prop-2-enoyl-1,3-dihydroquinoxalin-2-one 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NYI "Create component" 2022-08-24 PDBE 
NYI "Initial release"  2022-09-28 RCSB 
# 
