data_QS4 # _chem_comp.id QS4 _chem_comp.name "1-(2-methyl-1H-indol-3-yl)-2-[(2R)-2-methylpiperidin-1-yl]ethan-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-13 _chem_comp.pdbx_modified_date 2020-03-27 _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 270.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QS4 _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 6V8K _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 QS4 C4 C1 C 0 1 N N N 76.890 26.923 -10.738 4.955 0.965 -0.284 C4 QS4 1 QS4 C14 C2 C 0 1 Y N N 74.719 35.651 -5.128 -4.528 1.982 0.368 C14 QS4 2 QS4 C5 C3 C 0 1 N N N 75.946 28.097 -10.886 3.821 1.204 -1.285 C5 QS4 3 QS4 C6 C4 C 0 1 N N N 76.543 29.401 -10.339 2.476 1.019 -0.579 C6 QS4 4 QS4 C11 C5 C 0 1 N N N 79.480 32.812 -7.475 -1.495 -3.257 -0.157 C11 QS4 5 QS4 C7 C6 C 0 1 N N N 77.569 30.531 -8.459 1.061 -0.602 0.531 C7 QS4 6 QS4 C8 C7 C 0 1 N N N 76.482 31.470 -7.957 0.037 -0.595 -0.575 C8 QS4 7 QS4 C9 C8 C 0 1 Y N N 76.863 32.713 -7.224 -1.342 -0.701 -0.264 C9 QS4 8 QS4 C10 C9 C 0 1 Y N N 78.131 33.264 -7.025 -2.060 -1.862 -0.071 C10 QS4 9 QS4 C12 C10 C 0 1 Y N N 76.679 34.637 -5.996 -3.533 -0.193 0.204 C12 QS4 10 QS4 C13 C11 C 0 1 Y N N 76.090 35.677 -5.273 -4.647 0.610 0.428 C13 QS4 11 QS4 N1 N1 N 0 1 N N N 77.052 29.258 -8.968 2.392 -0.342 -0.034 N1 QS4 12 QS4 N2 N2 N 0 1 Y N N 77.999 34.406 -6.296 -3.342 -1.560 0.207 N2 QS4 13 QS4 C3 C12 C 0 1 N N N 77.410 26.836 -9.321 4.816 -0.442 0.305 C3 QS4 14 QS4 C1 C13 C 0 1 N N N 79.383 28.420 -9.560 3.314 0.445 2.094 C1 QS4 15 QS4 C2 C14 C 0 1 N N R 78.044 28.156 -8.865 3.442 -0.580 0.965 C2 QS4 16 QS4 O1 O1 O 0 1 N N N 75.302 31.197 -8.129 0.393 -0.498 -1.732 O1 QS4 17 QS4 C15 C15 C 0 1 Y N N 73.946 34.624 -5.677 -3.308 2.574 0.078 C15 QS4 18 QS4 C16 C16 C 0 1 Y N N 74.529 33.604 -6.399 -2.194 1.794 -0.147 C16 QS4 19 QS4 C17 C17 C 0 1 Y N N 75.920 33.596 -6.568 -2.298 0.408 -0.083 C17 QS4 20 QS4 H1 H1 H 0 1 N N N 76.354 25.994 -10.984 5.915 1.054 -0.793 H1 QS4 21 QS4 H2 H2 H 0 1 N N N 77.738 27.051 -11.427 4.897 1.702 0.516 H2 QS4 22 QS4 H3 H3 H 0 1 N N N 74.231 36.442 -4.578 -5.395 2.602 0.543 H3 QS4 23 QS4 H4 H4 H 0 1 N N N 75.717 28.234 -11.953 3.889 2.220 -1.676 H4 QS4 24 QS4 H5 H5 H 0 1 N N N 75.019 27.876 -10.337 3.903 0.491 -2.105 H5 QS4 25 QS4 H6 H6 H 0 1 N N N 77.372 29.710 -10.992 2.389 1.741 0.232 H6 QS4 26 QS4 H7 H7 H 0 1 N N N 75.762 30.176 -10.346 1.667 1.174 -1.292 H7 QS4 27 QS4 H8 H8 H 0 1 N N N 79.705 33.250 -8.459 -1.050 -3.529 0.800 H8 QS4 28 QS4 H9 H9 H 0 1 N N N 80.237 33.138 -6.747 -2.294 -3.958 -0.398 H9 QS4 29 QS4 H10 H10 H 0 1 N N N 79.492 31.715 -7.551 -0.733 -3.293 -0.935 H10 QS4 30 QS4 H11 H11 H 0 1 N N N 78.258 30.320 -7.628 0.817 0.173 1.257 H11 QS4 31 QS4 H12 H12 H 0 1 N N N 78.116 31.034 -9.270 1.058 -1.575 1.022 H12 QS4 32 QS4 H13 H13 H 0 1 N N N 76.685 36.470 -4.845 -5.602 0.160 0.650 H13 QS4 33 QS4 H15 H15 H 0 1 N N N 78.758 34.995 -6.018 -4.038 -2.214 0.381 H15 QS4 34 QS4 H16 H16 H 0 1 N N N 76.574 26.592 -8.649 4.914 -1.181 -0.490 H16 QS4 35 QS4 H17 H17 H 0 1 N N N 78.167 26.040 -9.268 5.596 -0.603 1.050 H17 QS4 36 QS4 H18 H18 H 0 1 N N N 79.800 29.374 -9.204 2.336 0.346 2.565 H18 QS4 37 QS4 H19 H19 H 0 1 N N N 80.084 27.604 -9.328 4.093 0.269 2.835 H19 QS4 38 QS4 H20 H20 H 0 1 N N N 79.228 28.471 -10.648 3.421 1.450 1.686 H20 QS4 39 QS4 H21 H21 H 0 1 N N N 78.272 28.034 -7.796 3.335 -1.585 1.373 H21 QS4 40 QS4 H22 H22 H 0 1 N N N 72.876 34.629 -5.534 -3.230 3.650 0.030 H22 QS4 41 QS4 H23 H23 H 0 1 N N N 73.921 32.821 -6.829 -1.244 2.257 -0.373 H23 QS4 42 # # 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 QS4 C5 C4 SING N N 1 QS4 C5 C6 SING N N 2 QS4 C4 C3 SING N N 3 QS4 C6 N1 SING N N 4 QS4 C1 C2 SING N N 5 QS4 C3 C2 SING N N 6 QS4 N1 C2 SING N N 7 QS4 N1 C7 SING N N 8 QS4 C7 C8 SING N N 9 QS4 O1 C8 DOUB N N 10 QS4 C8 C9 SING N N 11 QS4 C11 C10 SING N N 12 QS4 C9 C10 DOUB Y N 13 QS4 C9 C17 SING Y N 14 QS4 C10 N2 SING Y N 15 QS4 C17 C16 DOUB Y N 16 QS4 C17 C12 SING Y N 17 QS4 C16 C15 SING Y N 18 QS4 N2 C12 SING Y N 19 QS4 C12 C13 DOUB Y N 20 QS4 C15 C14 DOUB Y N 21 QS4 C13 C14 SING Y N 22 QS4 C4 H1 SING N N 23 QS4 C4 H2 SING N N 24 QS4 C14 H3 SING N N 25 QS4 C5 H4 SING N N 26 QS4 C5 H5 SING N N 27 QS4 C6 H6 SING N N 28 QS4 C6 H7 SING N N 29 QS4 C11 H8 SING N N 30 QS4 C11 H9 SING N N 31 QS4 C11 H10 SING N N 32 QS4 C7 H11 SING N N 33 QS4 C7 H12 SING N N 34 QS4 C13 H13 SING N N 35 QS4 N2 H15 SING N N 36 QS4 C3 H16 SING N N 37 QS4 C3 H17 SING N N 38 QS4 C1 H18 SING N N 39 QS4 C1 H19 SING N N 40 QS4 C1 H20 SING N N 41 QS4 C2 H21 SING N N 42 QS4 C15 H22 SING N N 43 QS4 C16 H23 SING N N 44 # # 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 QS4 SMILES ACDLabs 12.01 "C1CC(N(CC1)CC(c2c(C)nc3ccccc23)=O)C" QS4 InChI InChI 1.03 "InChI=1S/C17H22N2O/c1-12-7-5-6-10-19(12)11-16(20)17-13(2)18-15-9-4-3-8-14(15)17/h3-4,8-9,12,18H,5-7,10-11H2,1-2H3/t12-/m1/s1" QS4 InChIKey InChI 1.03 VMIOFZFIOOEUFH-GFCCVEGCSA-N QS4 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCCCN1CC(=O)c2c(C)[nH]c3ccccc23" QS4 SMILES CACTVS 3.385 "C[CH]1CCCCN1CC(=O)c2c(C)[nH]c3ccccc23" QS4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c2ccccc2[nH]1)C(=O)CN3CCCC[C@H]3C" QS4 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c2ccccc2[nH]1)C(=O)CN3CCCCC3C" # # 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 QS4 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-methyl-1H-indol-3-yl)-2-[(2R)-2-methylpiperidin-1-yl]ethan-1-one" QS4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(2-methyl-1~{H}-indol-3-yl)-2-[(2~{R})-2-methylpiperidin-1-yl]ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QS4 "Create component" 2019-12-13 RCSB QS4 "Initial release" 2020-04-01 RCSB ##