data_CNQ # _chem_comp.id CNQ _chem_comp.name "3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-(4-CHLOROPHENYL)-5-QUINOXALINECARBOXAMIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-25 _chem_comp.pdbx_modified_date 2021-03-01 _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 283.712 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CNQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1WOK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 CNQ C1 C1 C 0 1 Y N N 12.069 -4.789 46.738 -0.994 0.052 -4.836 C1 CNQ 1 CNQ C2 C2 C 0 1 Y N N 10.848 -4.100 46.943 -1.967 0.119 -3.884 C2 CNQ 2 CNQ C3 C3 C 0 1 Y N N 10.302 -3.288 45.917 -1.626 0.100 -2.521 C3 CNQ 3 CNQ C4 C4 C 0 1 Y N N 10.996 -3.153 44.631 -0.263 0.004 -2.145 C4 CNQ 4 CNQ C5 C5 C 0 1 Y N N 12.244 -3.860 44.423 0.730 -0.058 -3.154 C5 CNQ 5 CNQ C6 C6 C 0 1 Y N N 12.762 -4.673 45.493 0.347 -0.035 -4.487 C6 CNQ 6 CNQ N7 N7 N 0 1 Y N N 9.107 -2.610 46.112 -2.572 0.166 -1.575 N7 CNQ 7 CNQ C8 C8 C 0 1 Y N N 8.556 -1.821 45.144 -2.232 0.147 -0.309 C8 CNQ 8 CNQ C9 C9 C 0 1 Y N N 9.196 -1.667 43.887 -0.879 0.058 0.067 C9 CNQ 9 CNQ N10 N10 N 0 1 Y N N 10.400 -2.336 43.660 0.068 -0.006 -0.853 N10 CNQ 10 CNQ C11 C11 C 0 1 N N N 13.009 -3.784 43.151 2.156 -0.152 -2.790 C11 CNQ 11 CNQ N12 N12 N 0 1 N N N 12.991 -2.578 42.552 3.095 -0.216 -3.755 N12 CNQ 12 CNQ O13 O13 O 0 1 N N N 13.616 -4.694 42.606 2.485 -0.171 -1.620 O13 CNQ 13 CNQ C14 C14 C 0 1 Y N N 8.676 -0.830 42.757 -0.514 0.039 1.503 C14 CNQ 14 CNQ C15 C15 C 0 1 Y N N 7.289 -0.857 42.470 0.606 0.738 1.949 C15 CNQ 15 CNQ C16 C16 C 0 1 Y N N 6.744 -0.086 41.413 0.938 0.721 3.288 C16 CNQ 16 CNQ C17 C17 C 0 1 Y N N 7.613 0.718 40.638 0.168 0.002 4.186 C17 CNQ 17 CNQ C18 C18 C 0 1 Y N N 8.999 0.762 40.904 -0.942 -0.698 3.747 C18 CNQ 18 CNQ C19 C19 C 0 1 Y N N 9.522 -0.019 41.969 -1.286 -0.683 2.412 C19 CNQ 19 CNQ CL24 CL24 CL 0 0 N N N 6.977 1.650 39.356 0.595 -0.019 5.869 CL24 CNQ 20 CNQ H1 H1 H 0 1 N N N 12.480 -5.415 47.547 -1.271 0.068 -5.880 H1 CNQ 21 CNQ H2 H2 H 0 1 N N N 10.320 -4.196 47.907 -3.004 0.187 -4.178 H2 CNQ 22 CNQ H6 H6 H 0 1 N N N 13.711 -5.219 45.356 1.099 -0.087 -5.261 H6 CNQ 23 CNQ H8 H8 H 0 1 N N N 7.604 -1.314 45.375 -2.997 0.200 0.451 H8 CNQ 24 CNQ H121 1H12 H 0 0 N N N 13.516 -2.526 41.679 4.033 -0.278 -3.516 H121 CNQ 25 CNQ H122 2H12 H 0 0 N N N 12.484 -1.818 43.007 2.832 -0.205 -4.689 H122 CNQ 26 CNQ H15 H15 H 0 1 N N N 6.622 -1.489 43.080 1.208 1.299 1.250 H15 CNQ 27 CNQ H16 H16 H 0 1 N N N 5.663 -0.111 41.197 1.803 1.267 3.636 H16 CNQ 28 CNQ H18 H18 H 0 1 N N N 9.662 1.395 40.291 -1.539 -1.258 4.452 H18 CNQ 29 CNQ H19 H19 H 0 1 N N N 10.603 0.005 42.188 -2.153 -1.230 2.070 H19 CNQ 30 # # 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 CNQ C1 C2 DOUB Y N 1 CNQ C1 C6 SING Y N 2 CNQ C1 H1 SING N N 3 CNQ C2 C3 SING Y N 4 CNQ C2 H2 SING N N 5 CNQ C3 C4 SING Y N 6 CNQ C3 N7 DOUB Y N 7 CNQ C4 C5 SING Y N 8 CNQ C4 N10 DOUB Y N 9 CNQ C5 C6 DOUB Y N 10 CNQ C5 C11 SING N N 11 CNQ C6 H6 SING N N 12 CNQ N7 C8 SING Y N 13 CNQ C8 C9 DOUB Y N 14 CNQ C8 H8 SING N N 15 CNQ C9 N10 SING Y N 16 CNQ C9 C14 SING Y N 17 CNQ C11 N12 SING N N 18 CNQ C11 O13 DOUB N N 19 CNQ N12 H121 SING N N 20 CNQ N12 H122 SING N N 21 CNQ C14 C15 SING Y N 22 CNQ C14 C19 DOUB Y N 23 CNQ C15 C16 DOUB Y N 24 CNQ C15 H15 SING N N 25 CNQ C16 C17 SING Y N 26 CNQ C16 H16 SING N N 27 CNQ C17 C18 DOUB Y N 28 CNQ C17 CL24 SING N N 29 CNQ C18 C19 SING Y N 30 CNQ C18 H18 SING N N 31 CNQ C19 H19 SING N N 32 # # 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 CNQ SMILES ACDLabs 10.04 "Clc3ccc(c1nc2c(cccc2nc1)C(=O)N)cc3" CNQ SMILES_CANONICAL CACTVS 3.341 "NC(=O)c1cccc2ncc(nc12)c3ccc(Cl)cc3" CNQ SMILES CACTVS 3.341 "NC(=O)c1cccc2ncc(nc12)c3ccc(Cl)cc3" CNQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c2c(c1)ncc(n2)c3ccc(cc3)Cl)C(=O)N" CNQ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c2c(c1)ncc(n2)c3ccc(cc3)Cl)C(=O)N" CNQ InChI InChI 1.03 "InChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)" CNQ InChIKey InChI 1.03 FLYGLPYJEQPCFY-UHFFFAOYSA-N # # 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 CNQ "SYSTEMATIC NAME" ACDLabs 10.04 "3-(4-chlorophenyl)quinoxaline-5-carboxamide" CNQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(4-chlorophenyl)quinoxaline-5-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 CNQ "Create component" 2004-08-25 RCSB CNQ "Modify aromatic_flag" 2011-06-04 RCSB CNQ "Modify descriptor" 2011-06-04 RCSB CNQ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CNQ _pdbx_chem_comp_synonyms.name "2-(4-CHLOROPHENYL)-5-QUINOXALINECARBOXAMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##