data_MQR # _chem_comp.id MQR _chem_comp.name "[(3R)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-01 _chem_comp.pdbx_modified_date 2013-10-04 _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 255.315 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MQR _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 4IY6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 MQR O1 O1 O 0 1 N N N 31.119 -2.013 10.555 1.398 -2.266 0.853 O1 MQR 1 MQR C1 C1 C 0 1 Y N N 33.393 -0.955 8.982 -1.072 0.125 0.761 C1 MQR 2 MQR C2 C2 C 0 1 Y N N 32.019 -0.735 8.899 -0.384 -0.920 0.168 C2 MQR 3 MQR C3 C3 C 0 1 Y N N 31.549 0.508 8.447 -1.022 -1.757 -0.764 C3 MQR 4 MQR C4 C4 C 0 1 Y N N 32.444 1.461 7.999 -2.322 -1.558 -1.101 C4 MQR 5 MQR C5 C5 C 0 1 Y N N 34.301 0.015 8.539 -2.419 0.342 0.428 C5 MQR 6 MQR C6 C6 C 0 1 Y N N 33.810 1.254 8.040 -3.050 -0.506 -0.517 C6 MQR 7 MQR N1 N1 N 0 1 Y N N 34.623 2.232 7.590 -4.332 -0.296 -0.838 N1 MQR 8 MQR C7 C7 C 0 1 Y N N 35.946 1.956 7.648 -4.990 0.693 -0.280 C7 MQR 9 MQR C8 C8 C 0 1 Y N N 36.431 0.766 8.154 -4.367 1.532 0.648 C8 MQR 10 MQR N2 N2 N 0 1 Y N N 35.626 -0.228 8.610 -3.114 1.340 0.988 N2 MQR 11 MQR C9 C9 C 0 1 N N N 30.974 -1.657 9.391 1.033 -1.157 0.517 C9 MQR 12 MQR C10 C10 C 0 1 N N N 28.300 -0.966 6.923 2.315 1.747 -1.028 C10 MQR 13 MQR C11 C11 C 0 1 N N N 29.659 -1.583 7.196 1.477 1.221 0.142 C11 MQR 14 MQR N3 N3 N 0 1 N N N 29.874 -1.983 8.600 1.919 -0.143 0.465 N3 MQR 15 MQR C12 C12 C 0 1 N N N 28.786 -2.820 9.117 3.345 -0.380 0.729 C12 MQR 16 MQR C13 C13 C 0 1 N N R 27.453 -2.052 8.970 4.161 0.164 -0.447 C13 MQR 17 MQR C14 C14 C 0 1 N N N 27.182 -1.827 7.474 3.800 1.633 -0.678 C14 MQR 18 MQR C15 C15 C 0 1 N N N 26.271 -2.751 9.650 5.653 0.048 -0.130 C15 MQR 19 MQR H1 H1 H 0 1 N N N 33.761 -1.884 9.392 -0.578 0.766 1.476 H1 MQR 20 MQR H2 H2 H 0 1 N N N 30.490 0.719 8.449 -0.472 -2.567 -1.218 H2 MQR 21 MQR H3 H3 H 0 1 N N N 32.066 2.393 7.606 -2.797 -2.207 -1.823 H3 MQR 22 MQR H4 H4 H 0 1 N N N 36.648 2.692 7.286 -6.025 0.861 -0.541 H4 MQR 23 MQR H5 H5 H 0 1 N N N 37.500 0.619 8.189 -4.925 2.341 1.097 H5 MQR 24 MQR H6 H6 H 0 1 N N N 28.255 0.026 7.397 2.105 1.156 -1.920 H6 MQR 25 MQR H7 H7 H 0 1 N N N 28.167 -0.859 5.836 2.064 2.791 -1.215 H7 MQR 26 MQR H8 H8 H 0 1 N N N 29.765 -2.477 6.563 1.617 1.865 1.010 H8 MQR 27 MQR H9 H9 H 0 1 N N N 30.431 -0.848 6.925 0.424 1.207 -0.140 H9 MQR 28 MQR H10 H10 H 0 1 N N N 28.737 -3.758 8.544 3.637 0.134 1.645 H10 MQR 29 MQR H11 H11 H 0 1 N N N 28.967 -3.047 10.178 3.523 -1.449 0.837 H11 MQR 30 MQR H12 H12 H 0 1 N N N 27.580 -1.066 9.442 3.934 -0.412 -1.345 H12 MQR 31 MQR H13 H13 H 0 1 N N N 26.217 -1.316 7.342 4.398 2.029 -1.499 H13 MQR 32 MQR H14 H14 H 0 1 N N N 27.161 -2.793 6.949 4.005 2.204 0.228 H14 MQR 33 MQR H15 H15 H 0 1 N N N 26.495 -2.897 10.717 5.909 -0.998 0.037 H15 MQR 34 MQR H16 H16 H 0 1 N N N 25.369 -2.130 9.547 6.234 0.435 -0.967 H16 MQR 35 MQR H17 H17 H 0 1 N N N 26.100 -3.728 9.174 5.880 0.625 0.767 H17 MQR 36 # 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 MQR C10 C11 SING N N 1 MQR C10 C14 SING N N 2 MQR C11 N3 SING N N 3 MQR C14 C13 SING N N 4 MQR N1 C7 DOUB Y N 5 MQR N1 C6 SING Y N 6 MQR C7 C8 SING Y N 7 MQR C4 C6 DOUB Y N 8 MQR C4 C3 SING Y N 9 MQR C6 C5 SING Y N 10 MQR C8 N2 DOUB Y N 11 MQR C3 C2 DOUB Y N 12 MQR C5 N2 SING Y N 13 MQR C5 C1 DOUB Y N 14 MQR N3 C12 SING N N 15 MQR N3 C9 SING N N 16 MQR C2 C1 SING Y N 17 MQR C2 C9 SING N N 18 MQR C13 C12 SING N N 19 MQR C13 C15 SING N N 20 MQR C9 O1 DOUB N N 21 MQR C1 H1 SING N N 22 MQR C3 H2 SING N N 23 MQR C4 H3 SING N N 24 MQR C7 H4 SING N N 25 MQR C8 H5 SING N N 26 MQR C10 H6 SING N N 27 MQR C10 H7 SING N N 28 MQR C11 H8 SING N N 29 MQR C11 H9 SING N N 30 MQR C12 H10 SING N N 31 MQR C12 H11 SING N N 32 MQR C13 H12 SING N N 33 MQR C14 H13 SING N N 34 MQR C14 H14 SING N N 35 MQR C15 H15 SING N N 36 MQR C15 H16 SING N N 37 MQR C15 H17 SING N N 38 # 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 MQR SMILES ACDLabs 12.01 "O=C(c2cc1nccnc1cc2)N3CCCC(C)C3" MQR InChI InChI 1.03 "InChI=1S/C15H17N3O/c1-11-3-2-8-18(10-11)15(19)12-4-5-13-14(9-12)17-7-6-16-13/h4-7,9,11H,2-3,8,10H2,1H3/t11-/m1/s1" MQR InChIKey InChI 1.03 HFURVWIZXOIASJ-LLVKDONJSA-N MQR SMILES_CANONICAL CACTVS 3.370 "C[C@@H]1CCCN(C1)C(=O)c2ccc3nccnc3c2" MQR SMILES CACTVS 3.370 "C[CH]1CCCN(C1)C(=O)c2ccc3nccnc3c2" MQR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1CCCN(C1)C(=O)c2ccc3c(c2)nccn3" MQR SMILES "OpenEye OEToolkits" 1.7.6 "CC1CCCN(C1)C(=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 MQR "SYSTEMATIC NAME" ACDLabs 12.01 "[(3R)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone" MQR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(3R)-3-methylpiperidin-1-yl]-quinoxalin-6-yl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MQR "Create component" 2013-02-01 PDBJ MQR "Initial release" 2013-10-09 RCSB #