data_53G # _chem_comp.id 53G _chem_comp.name N,N-dimethylquinoxaline-6-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-21 _chem_comp.pdbx_modified_date 2015-09-04 _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 201.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 53G _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 5CQ7 _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 53G N1 N1 N 0 1 Y N N 10.544 41.606 28.665 -2.175 -1.509 -0.504 N1 53G 1 53G C4 C1 C 0 1 Y N N 13.963 41.489 31.084 0.250 1.727 0.319 C4 53G 2 53G C5 C2 C 0 1 Y N N 12.970 42.378 31.354 -1.092 1.844 0.486 C5 53G 3 53G C6 C3 C 0 1 Y N N 11.810 42.445 30.562 -1.935 0.751 0.211 C6 53G 4 53G C7 C4 C 0 1 Y N N 11.685 41.573 29.442 -1.374 -0.470 -0.243 C7 53G 5 53G C8 C5 C 0 1 Y N N 12.737 40.630 29.152 0.017 -0.571 -0.410 C8 53G 6 53G C10 C6 C 0 1 Y N N 9.790 43.464 30.026 -4.026 -0.186 0.106 C10 53G 7 53G O O1 O 0 1 N N N 16.066 39.766 30.175 2.878 1.267 -0.944 O 53G 8 53G C2 C7 C 0 1 N N N 14.971 39.544 29.883 2.283 0.422 -0.304 C2 53G 9 53G N N2 N 0 1 N N N 14.622 38.248 29.675 2.959 -0.606 0.247 N 53G 10 53G C1 C8 C 0 1 N N N 13.363 37.514 29.665 4.418 -0.669 0.132 C1 53G 11 53G C C9 C 0 1 N N N 15.839 37.421 29.525 2.234 -1.661 0.959 C 53G 12 53G C3 C10 C 0 1 Y N N 13.886 40.646 29.932 0.818 0.522 -0.130 C3 53G 13 53G C9 C11 C 0 1 Y N N 9.599 42.525 28.959 -3.473 -1.388 -0.340 C9 53G 14 53G N2 N3 N 0 1 Y N N 10.829 43.387 30.834 -3.259 0.848 0.370 N2 53G 15 53G H1 H1 H 0 1 N N N 14.815 41.419 31.744 0.889 2.571 0.533 H1 53G 16 53G H2 H2 H 0 1 N N N 13.075 43.047 32.195 -1.514 2.776 0.832 H2 53G 17 53G H3 H3 H 0 1 N N N 12.633 39.923 28.342 0.458 -1.495 -0.754 H3 53G 18 53G H4 H4 H 0 1 N N N 9.066 44.252 30.171 -5.095 -0.105 0.236 H4 53G 19 53G H5 H5 H 0 1 N N N 12.526 38.218 29.782 4.871 -0.155 0.980 H5 53G 20 53G H6 H6 H 0 1 N N N 13.259 36.977 28.710 4.737 -1.711 0.126 H6 53G 21 53G H7 H7 H 0 1 N N N 13.353 36.792 30.495 4.731 -0.187 -0.794 H7 53G 22 53G H8 H8 H 0 1 N N N 16.728 38.069 29.546 1.168 -1.433 0.960 H8 53G 23 53G H9 H9 H 0 1 N N N 15.894 36.697 30.351 2.401 -2.617 0.461 H9 53G 24 53G H10 H10 H 0 1 N N N 15.800 36.882 28.567 2.593 -1.719 1.986 H10 53G 25 53G H11 H11 H 0 1 N N N 8.686 42.553 28.382 -4.118 -2.228 -0.551 H11 53G 26 # 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 53G N1 C9 SING Y N 1 53G N1 C7 DOUB Y N 2 53G C9 C10 DOUB Y N 3 53G C8 C7 SING Y N 4 53G C8 C3 DOUB Y N 5 53G C7 C6 SING Y N 6 53G C N SING N N 7 53G C1 N SING N N 8 53G N C2 SING N N 9 53G C2 C3 SING N N 10 53G C2 O DOUB N N 11 53G C3 C4 SING Y N 12 53G C10 N2 SING Y N 13 53G C6 N2 DOUB Y N 14 53G C6 C5 SING Y N 15 53G C4 C5 DOUB Y N 16 53G C4 H1 SING N N 17 53G C5 H2 SING N N 18 53G C8 H3 SING N N 19 53G C10 H4 SING N N 20 53G C1 H5 SING N N 21 53G C1 H6 SING N N 22 53G C1 H7 SING N N 23 53G C H8 SING N N 24 53G C H9 SING N N 25 53G C H10 SING N N 26 53G C9 H11 SING N N 27 # 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 53G SMILES ACDLabs 12.01 "n1ccnc2ccc(cc12)C(=O)N(C)C" 53G InChI InChI 1.03 "InChI=1S/C11H11N3O/c1-14(2)11(15)8-3-4-9-10(7-8)13-6-5-12-9/h3-7H,1-2H3" 53G InChIKey InChI 1.03 HQOVESVNZPVFDO-UHFFFAOYSA-N 53G SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)c1ccc2nccnc2c1" 53G SMILES CACTVS 3.385 "CN(C)C(=O)c1ccc2nccnc2c1" 53G SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)C(=O)c1ccc2c(c1)nccn2" 53G SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)C(=O)c1ccc2c(c1)nccn2" # 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 53G "SYSTEMATIC NAME" ACDLabs 12.01 N,N-dimethylquinoxaline-6-carboxamide 53G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 N,N-dimethylquinoxaline-6-carboxamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 53G "Create component" 2015-07-21 EBI 53G "Initial release" 2015-09-09 RCSB #