data_MQS # _chem_comp.id MQS _chem_comp.name "[(3S)-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 MQS _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 MQS C1 C1 C 0 1 Y N N 40.405 28.717 -5.203 -1.034 -0.175 0.661 C1 MQS 1 MQS C2 C2 C 0 1 Y N N 41.057 29.941 -5.076 -0.405 0.939 0.131 C2 MQS 2 MQS C3 C3 C 0 1 Y N N 40.397 31.136 -5.356 -1.117 1.845 -0.673 C3 MQS 3 MQS C4 C4 C 0 1 Y N N 39.063 31.091 -5.776 -2.433 1.649 -0.946 C4 MQS 4 MQS C5 C5 C 0 1 Y N N 39.073 28.676 -5.607 -2.393 -0.398 0.386 C5 MQS 5 MQS C6 C6 C 0 1 Y N N 38.396 29.877 -5.909 -3.102 0.528 -0.422 C6 MQS 6 MQS N1 N1 N 0 1 Y N N 37.111 29.866 -6.307 -4.398 0.320 -0.680 N1 MQS 7 MQS C7 C7 C 0 1 Y N N 36.514 28.658 -6.441 -5.001 -0.734 -0.180 C7 MQS 8 MQS C8 C8 C 0 1 Y N N 37.171 27.485 -6.150 -4.304 -1.643 0.621 C8 MQS 9 MQS N2 N2 N 0 1 Y N N 38.453 27.473 -5.729 -3.030 -1.464 0.883 N2 MQS 10 MQS C9 C9 C 0 1 N N N 42.463 29.999 -4.637 1.027 1.176 0.413 C9 MQS 11 MQS C10 C10 C 0 1 N N N 45.480 28.155 -5.119 2.398 -1.669 -1.163 C10 MQS 12 MQS C11 C11 C 0 1 N N N 44.848 29.540 -5.043 1.467 -1.188 -0.046 C11 MQS 13 MQS N3 N3 N 0 1 N N N 43.449 29.473 -5.465 1.898 0.148 0.386 N3 MQS 14 MQS C12 C12 C 0 1 N N N 43.228 28.856 -6.788 3.298 0.343 0.788 C12 MQS 15 MQS C13 C13 C 0 1 N N S 43.920 27.504 -6.999 4.209 -0.155 -0.339 C13 MQS 16 MQS C14 C14 C 0 1 N N N 45.384 27.576 -6.531 3.848 -1.603 -0.678 C14 MQS 17 MQS O1 O1 O 0 1 N N N 42.671 30.541 -3.554 1.418 2.298 0.670 O1 MQS 18 MQS C15 C15 C 0 1 N N N 43.840 27.079 -8.467 5.668 -0.085 0.115 C15 MQS 19 MQS H1 H1 H 0 1 N N N 40.933 27.799 -4.988 -0.483 -0.869 1.278 H1 MQS 20 MQS H2 H2 H 0 1 N N N 40.907 32.082 -5.250 -0.612 2.709 -1.079 H2 MQS 21 MQS H3 H3 H 0 1 N N N 38.544 32.011 -6.000 -2.966 2.355 -1.565 H3 MQS 22 MQS H4 H4 H 0 1 N N N 35.492 28.614 -6.787 -6.048 -0.900 -0.390 H4 MQS 23 MQS H5 H5 H 0 1 N N N 36.646 26.548 -6.262 -4.817 -2.503 1.024 H5 MQS 24 MQS H6 H6 H 0 1 N N N 44.958 27.484 -4.421 2.149 -2.697 -1.427 H6 MQS 25 MQS H7 H7 H 0 1 N N N 46.540 28.229 -4.833 2.277 -1.030 -2.038 H7 MQS 26 MQS H8 H8 H 0 1 N N N 45.396 30.228 -5.704 0.444 -1.139 -0.418 H8 MQS 27 MQS H9 H9 H 0 1 N N N 44.899 29.908 -4.008 1.517 -1.880 0.795 H9 MQS 28 MQS H10 H10 H 0 1 N N N 43.599 29.552 -7.555 3.483 1.403 0.966 H10 MQS 29 MQS H11 H11 H 0 1 N N N 42.146 28.709 -6.919 3.499 -0.221 1.699 H11 MQS 30 MQS H12 H12 H 0 1 N N N 43.400 26.750 -6.390 4.071 0.470 -1.221 H12 MQS 31 MQS H13 H13 H 0 1 N N N 45.813 26.563 -6.534 3.962 -2.224 0.211 H13 MQS 32 MQS H14 H14 H 0 1 N N N 45.951 28.217 -7.222 4.510 -1.968 -1.463 H14 MQS 33 MQS H15 H15 H 0 1 N N N 44.341 26.109 -8.596 5.805 -0.712 0.996 H15 MQS 34 MQS H16 H16 H 0 1 N N N 42.785 26.989 -8.766 6.315 -0.440 -0.687 H16 MQS 35 MQS H17 H17 H 0 1 N N N 44.336 27.834 -9.095 5.924 0.946 0.359 H17 MQS 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 MQS C15 C13 SING N N 1 MQS C13 C12 SING N N 2 MQS C13 C14 SING N N 3 MQS C12 N3 SING N N 4 MQS C14 C10 SING N N 5 MQS C7 N1 DOUB Y N 6 MQS C7 C8 SING Y N 7 MQS N1 C6 SING Y N 8 MQS C8 N2 DOUB Y N 9 MQS C6 C4 DOUB Y N 10 MQS C6 C5 SING Y N 11 MQS C4 C3 SING Y N 12 MQS N2 C5 SING Y N 13 MQS C5 C1 DOUB Y N 14 MQS N3 C11 SING N N 15 MQS N3 C9 SING N N 16 MQS C3 C2 DOUB Y N 17 MQS C1 C2 SING Y N 18 MQS C10 C11 SING N N 19 MQS C2 C9 SING N N 20 MQS C9 O1 DOUB N N 21 MQS C1 H1 SING N N 22 MQS C3 H2 SING N N 23 MQS C4 H3 SING N N 24 MQS C7 H4 SING N N 25 MQS C8 H5 SING N N 26 MQS C10 H6 SING N N 27 MQS C10 H7 SING N N 28 MQS C11 H8 SING N N 29 MQS C11 H9 SING N N 30 MQS C12 H10 SING N N 31 MQS C12 H11 SING N N 32 MQS C13 H12 SING N N 33 MQS C14 H13 SING N N 34 MQS C14 H14 SING N N 35 MQS C15 H15 SING N N 36 MQS C15 H16 SING N N 37 MQS 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 MQS SMILES ACDLabs 12.01 "O=C(c2cc1nccnc1cc2)N3CCCC(C)C3" MQS 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-/m0/s1" MQS InChIKey InChI 1.03 HFURVWIZXOIASJ-NSHDSACASA-N MQS SMILES_CANONICAL CACTVS 3.370 "C[C@H]1CCCN(C1)C(=O)c2ccc3nccnc3c2" MQS SMILES CACTVS 3.370 "C[CH]1CCCN(C1)C(=O)c2ccc3nccnc3c2" MQS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1CCCN(C1)C(=O)c2ccc3c(c2)nccn3" MQS 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 MQS "SYSTEMATIC NAME" ACDLabs 12.01 "[(3S)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone" MQS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(3S)-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 MQS "Create component" 2013-02-01 PDBJ MQS "Initial release" 2013-10-09 RCSB #