data_RQQ # _chem_comp.id RQQ _chem_comp.name "N-[(4-methoxyphenyl)methyl]quinoxaline-6-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C17 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-05 _chem_comp.pdbx_modified_date 2014-09-05 _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 293.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RQQ _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 4BDK _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 RQQ O1 O1 O 0 1 N N N 40.500 -30.536 4.788 0.820 -2.616 0.190 O1 RQQ 1 RQQ C6 C6 C 0 1 N N N 39.810 -31.511 4.488 0.671 -1.415 0.080 C6 RQQ 2 RQQ C4 C4 C 0 1 Y N N 39.111 -32.315 5.545 1.851 -0.526 0.029 C4 RQQ 3 RQQ C3 C3 C 0 1 Y N N 39.310 -31.981 6.889 1.673 0.863 -0.097 C3 RQQ 4 RQQ C2 C2 C 0 1 Y N N 38.654 -32.647 7.883 2.741 1.700 -0.146 C2 RQQ 5 RQQ C5 C5 C 0 1 Y N N 38.258 -33.347 5.213 3.123 -1.066 0.112 C5 RQQ 6 RQQ C C C 0 1 Y N N 37.564 -34.047 6.226 4.240 -0.217 0.064 C RQQ 7 RQQ N2 N2 N 0 1 Y N N 36.684 -35.038 5.876 5.482 -0.708 0.141 N2 RQQ 8 RQQ C16 C16 C 0 1 Y N N 36.043 -35.630 6.870 6.509 0.108 0.093 C16 RQQ 9 RQQ C15 C15 C 0 1 Y N N 36.233 -35.277 8.202 6.320 1.486 -0.039 C15 RQQ 10 RQQ N1 N1 N 0 1 Y N N 37.072 -34.326 8.577 5.110 1.992 -0.117 N1 RQQ 11 RQQ C1 C1 C 0 1 Y N N 37.759 -33.693 7.576 4.047 1.182 -0.070 C1 RQQ 12 RQQ N N N 0 1 N N N 39.649 -31.912 3.220 -0.569 -0.894 -0.001 N RQQ 13 RQQ C7 C7 C 0 1 N N N 40.412 -31.358 2.109 -1.739 -1.776 0.044 C7 RQQ 14 RQQ C8 C8 C 0 1 Y N N 41.386 -32.338 1.502 -2.995 -0.950 -0.064 C8 RQQ 15 RQQ C14 C14 C 0 1 Y N N 41.455 -32.512 0.127 -3.536 -0.676 -1.306 C14 RQQ 16 RQQ C13 C13 C 0 1 Y N N 42.309 -33.444 -0.438 -4.687 0.081 -1.408 C13 RQQ 17 RQQ C11 C11 C 0 1 Y N N 43.120 -34.221 0.383 -5.300 0.566 -0.262 C11 RQQ 18 RQQ O O O 0 1 N N N 43.980 -35.227 0.007 -6.433 1.311 -0.359 O RQQ 19 RQQ C12 C12 C 0 1 N N N 44.107 -35.531 -1.385 -7.009 1.777 0.863 C12 RQQ 20 RQQ C10 C10 C 0 1 Y N N 43.084 -34.037 1.757 -4.755 0.290 0.984 C10 RQQ 21 RQQ C9 C9 C 0 1 Y N N 42.220 -33.104 2.304 -3.607 -0.472 1.080 C9 RQQ 22 RQQ H H H 0 1 N N N 38.974 -32.624 3.027 -0.688 0.065 -0.088 H RQQ 23 RQQ H3 H3 H 0 1 N N N 39.993 -31.184 7.144 0.674 1.270 -0.157 H3 RQQ 24 RQQ H5 H5 H 0 1 N N N 38.120 -33.621 4.177 3.255 -2.133 0.214 H5 RQQ 25 RQQ H2 H2 H 0 1 N N N 38.822 -32.371 8.914 2.588 2.765 -0.244 H2 RQQ 26 RQQ H16 H16 H 0 1 N N N 35.344 -36.420 6.638 7.511 -0.290 0.156 H16 RQQ 27 RQQ H15 H15 H 0 1 N N N 35.672 -35.801 8.961 7.177 2.142 -0.076 H15 RQQ 28 RQQ H71C H71C H 0 0 N N N 39.707 -31.038 1.328 -1.694 -2.480 -0.787 H71C RQQ 29 RQQ H72C H72C H 0 0 N N N 40.976 -30.487 2.474 -1.744 -2.325 0.985 H72C RQQ 30 RQQ H14 H14 H 0 1 N N N 40.830 -31.909 -0.515 -3.059 -1.054 -2.198 H14 RQQ 31 RQQ H9 H9 H 0 1 N N N 42.195 -32.970 3.375 -3.184 -0.691 2.050 H9 RQQ 32 RQQ H13 H13 H 0 1 N N N 42.345 -33.567 -1.510 -5.110 0.295 -2.378 H13 RQQ 33 RQQ H10 H10 H 0 1 N N N 43.728 -34.620 2.398 -5.230 0.667 1.877 H10 RQQ 34 RQQ H121 H121 H 0 0 N N N 44.827 -36.352 -1.517 -7.906 2.357 0.643 H121 RQQ 35 RQQ H122 H122 H 0 0 N N N 43.128 -35.834 -1.785 -7.272 0.925 1.489 H122 RQQ 36 RQQ H123 H123 H 0 0 N N N 44.463 -34.641 -1.924 -6.290 2.406 1.387 H123 RQQ 37 # 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 RQQ O1 C6 DOUB N N 1 RQQ C6 C4 SING N N 2 RQQ C6 N SING N N 3 RQQ C4 C3 SING Y N 4 RQQ C4 C5 DOUB Y N 5 RQQ C3 C2 DOUB Y N 6 RQQ C2 C1 SING Y N 7 RQQ C5 C SING Y N 8 RQQ C N2 DOUB Y N 9 RQQ C C1 SING Y N 10 RQQ N2 C16 SING Y N 11 RQQ C16 C15 DOUB Y N 12 RQQ C15 N1 SING Y N 13 RQQ N1 C1 DOUB Y N 14 RQQ N C7 SING N N 15 RQQ C7 C8 SING N N 16 RQQ C8 C14 SING Y N 17 RQQ C8 C9 DOUB Y N 18 RQQ C14 C13 DOUB Y N 19 RQQ C13 C11 SING Y N 20 RQQ C11 O SING N N 21 RQQ C11 C10 DOUB Y N 22 RQQ O C12 SING N N 23 RQQ C10 C9 SING Y N 24 RQQ N H SING N N 25 RQQ C3 H3 SING N N 26 RQQ C5 H5 SING N N 27 RQQ C2 H2 SING N N 28 RQQ C16 H16 SING N N 29 RQQ C15 H15 SING N N 30 RQQ C7 H71C SING N N 31 RQQ C7 H72C SING N N 32 RQQ C14 H14 SING N N 33 RQQ C9 H9 SING N N 34 RQQ C13 H13 SING N N 35 RQQ C10 H10 SING N N 36 RQQ C12 H121 SING N N 37 RQQ C12 H122 SING N N 38 RQQ C12 H123 SING N N 39 # 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 RQQ SMILES ACDLabs 12.01 "O=C(c1cc2nccnc2cc1)NCc3ccc(OC)cc3" RQQ InChI InChI 1.03 "InChI=1S/C17H15N3O2/c1-22-14-5-2-12(3-6-14)11-20-17(21)13-4-7-15-16(10-13)19-9-8-18-15/h2-10H,11H2,1H3,(H,20,21)" RQQ InChIKey InChI 1.03 CQHKQYSHFWCLKE-UHFFFAOYSA-N RQQ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CNC(=O)c2ccc3nccnc3c2)cc1" RQQ SMILES CACTVS 3.385 "COc1ccc(CNC(=O)c2ccc3nccnc3c2)cc1" RQQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)CNC(=O)c2ccc3c(c2)nccn3" RQQ SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)CNC(=O)c2ccc3c(c2)nccn3" # 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 RQQ "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-methoxybenzyl)quinoxaline-6-carboxamide" RQQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(4-methoxyphenyl)methyl]quinoxaline-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 RQQ "Create component" 2012-10-05 EBI RQQ "Initial release" 2013-06-26 RCSB RQQ "Modify descriptor" 2014-09-05 RCSB #