data_A1O # _chem_comp.id A1O _chem_comp.name Quinabactin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-28 _chem_comp.pdbx_modified_date 2021-03-13 _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 372.481 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1O _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 4LA7 _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 A1O C1 C1 C 0 1 Y N N 19.812 -13.992 -15.256 -2.960 0.286 0.155 C1 A1O 1 A1O C2 C2 C 0 1 Y N N 20.820 -14.338 -14.364 -2.643 1.448 -0.536 C2 A1O 2 A1O C3 C3 C 0 1 Y N N 18.496 -14.374 -15.019 -2.072 -0.230 1.089 C3 A1O 3 A1O C4 C4 C 0 1 Y N N 18.178 -15.106 -13.883 -0.873 0.413 1.330 C4 A1O 4 A1O C5 C5 C 0 1 Y N N 19.180 -15.455 -12.986 -0.557 1.575 0.639 C5 A1O 5 A1O C6 C6 C 0 1 N N N 18.803 -11.729 -17.799 -4.178 -2.727 0.547 C6 A1O 6 A1O C7 C7 C 0 1 Y N N 20.494 -15.071 -13.228 -1.446 2.091 -0.296 C7 A1O 7 A1O C8 C8 C 0 1 N N N 19.169 -13.189 -17.525 -4.696 -1.326 0.880 C8 A1O 8 A1O C9 C9 C 0 1 N N N 22.280 -13.946 -14.573 -3.610 2.005 -1.549 C9 A1O 9 A1O C10 C10 C 0 1 Y N N 18.349 -11.026 -11.380 5.907 -0.334 -1.061 C10 A1O 10 A1O C11 C11 C 0 1 Y N N 19.691 -10.829 -11.685 5.856 -1.683 -0.764 C11 A1O 11 A1O C12 C12 C 0 1 N N N 22.373 -12.631 -15.349 -4.340 0.855 -2.245 C12 A1O 12 A1O C13 C13 C 0 1 N N N 21.358 -12.581 -16.497 -4.866 -0.113 -1.220 C13 A1O 13 A1O C14 C14 C 0 1 N N N 17.862 -11.617 -19.001 -4.724 -3.729 1.566 C14 A1O 14 A1O C15 C15 C 0 1 N N N 18.443 -14.441 -9.692 2.285 0.660 -0.675 C15 A1O 15 A1O C16 C16 C 0 1 Y N N 18.886 -13.159 -10.399 3.544 -0.167 -0.708 C16 A1O 16 A1O C17 C17 C 0 1 Y N N 20.228 -12.961 -10.704 3.494 -1.515 -0.405 C17 A1O 17 A1O C18 C18 C 0 1 Y N N 17.947 -12.191 -10.737 4.751 0.424 -1.031 C18 A1O 18 A1O C19 C19 C 0 1 Y N N 20.630 -11.796 -11.347 4.650 -2.274 -0.436 C19 A1O 19 A1O N1 N1 N 0 1 N N N 18.882 -16.156 -11.896 0.657 2.226 0.883 N1 A1O 20 A1O N2 N2 N 0 1 N N N 20.131 -13.254 -16.402 -4.174 -0.367 -0.096 N2 A1O 21 A1O O1 O1 O 0 1 N N N 17.144 -16.795 -10.134 1.762 0.322 1.919 O1 A1O 22 A1O O2 O2 O 0 1 N N N 21.621 -11.939 -17.512 -5.922 -0.677 -1.413 O2 A1O 23 A1O O3 O3 O 0 1 N N N 16.638 -14.954 -11.668 3.059 2.323 1.262 O3 A1O 24 A1O S1 S1 S 0 1 N N N 17.721 -15.630 -10.881 2.059 1.351 0.987 S1 A1O 25 A1O C20 C20 C 0 1 N N N 20.133 -9.546 -12.392 7.115 -2.510 -0.797 C20 A1O 26 A1O H1 H1 H 0 1 N N N 17.721 -14.101 -15.719 -2.318 -1.133 1.627 H1 A1O 27 A1O H2 H2 H 0 1 N N N 17.156 -15.403 -13.697 -0.182 0.012 2.056 H2 A1O 28 A1O H3 H3 H 0 1 N N N 19.722 -11.161 -18.007 -4.509 -3.008 -0.453 H3 A1O 29 A1O H4 H4 H 0 1 N N N 18.305 -11.310 -16.912 -3.089 -2.729 0.583 H4 A1O 30 A1O H5 H5 H 0 1 N N N 21.269 -15.344 -12.527 -1.201 2.995 -0.833 H5 A1O 31 A1O H6 H6 H 0 1 N N N 18.261 -13.752 -17.263 -5.786 -1.324 0.844 H6 A1O 32 A1O H7 H7 H 0 1 N N N 19.625 -13.628 -18.425 -4.366 -1.045 1.879 H7 A1O 33 A1O H8 H8 H 0 1 N N N 22.790 -14.738 -15.140 -4.336 2.644 -1.046 H8 A1O 34 A1O H9 H9 H 0 1 N N N 22.766 -13.824 -13.594 -3.064 2.589 -2.290 H9 A1O 35 A1O H10 H10 H 0 1 N N N 17.619 -10.274 -11.642 6.850 0.128 -1.312 H10 A1O 36 A1O H11 H11 H 0 1 N N N 23.387 -12.532 -15.764 -5.171 1.254 -2.827 H11 A1O 37 A1O H12 H12 H 0 1 N N N 22.176 -11.796 -14.661 -3.649 0.337 -2.909 H12 A1O 38 A1O H13 H13 H 0 1 N N N 17.615 -10.560 -19.176 -4.355 -4.726 1.328 H13 A1O 39 A1O H14 H14 H 0 1 N N N 18.356 -12.031 -19.893 -4.393 -3.447 2.565 H14 A1O 40 A1O H15 H15 H 0 1 N N N 16.939 -12.180 -18.798 -5.814 -3.726 1.530 H15 A1O 41 A1O H16 H16 H 0 1 N N N 17.689 -14.190 -8.931 2.364 1.471 -1.399 H16 A1O 42 A1O H17 H17 H 0 1 N N N 19.315 -14.903 -9.206 1.431 0.031 -0.926 H17 A1O 43 A1O H18 H18 H 0 1 N N N 20.958 -13.712 -10.441 2.553 -1.975 -0.145 H18 A1O 44 A1O H19 H19 H 0 1 N N N 16.905 -12.344 -10.500 4.792 1.479 -1.259 H19 A1O 45 A1O H20 H20 H 0 1 N N N 21.672 -11.642 -11.584 4.610 -3.328 -0.205 H20 A1O 46 A1O H21 H21 H 0 1 N N N 18.605 -17.066 -12.205 0.677 3.190 0.992 H21 A1O 47 A1O H22 H22 H 0 1 N N N 20.380 -8.780 -11.642 7.584 -2.498 0.187 H22 A1O 48 A1O H23 H23 H 0 1 N N N 21.019 -9.754 -13.009 6.869 -3.536 -1.069 H23 A1O 49 A1O H24 H24 H 0 1 N N N 19.317 -9.181 -13.033 7.804 -2.094 -1.533 H24 A1O 50 # # 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 A1O C14 C6 SING N N 1 A1O C6 C8 SING N N 2 A1O C8 N2 SING N N 3 A1O O2 C13 DOUB N N 4 A1O C13 N2 SING N N 5 A1O C13 C12 SING N N 6 A1O N2 C1 SING N N 7 A1O C12 C9 SING N N 8 A1O C1 C3 DOUB Y N 9 A1O C1 C2 SING Y N 10 A1O C3 C4 SING Y N 11 A1O C9 C2 SING N N 12 A1O C2 C7 DOUB Y N 13 A1O C4 C5 DOUB Y N 14 A1O C7 C5 SING Y N 15 A1O C5 N1 SING N N 16 A1O C20 C11 SING N N 17 A1O N1 S1 SING N N 18 A1O C11 C10 DOUB Y N 19 A1O C11 C19 SING Y N 20 A1O O3 S1 DOUB N N 21 A1O C10 C18 SING Y N 22 A1O C19 C17 DOUB Y N 23 A1O S1 O1 DOUB N N 24 A1O S1 C15 SING N N 25 A1O C18 C16 DOUB Y N 26 A1O C17 C16 SING Y N 27 A1O C16 C15 SING N N 28 A1O C3 H1 SING N N 29 A1O C4 H2 SING N N 30 A1O C6 H3 SING N N 31 A1O C6 H4 SING N N 32 A1O C7 H5 SING N N 33 A1O C8 H6 SING N N 34 A1O C8 H7 SING N N 35 A1O C9 H8 SING N N 36 A1O C9 H9 SING N N 37 A1O C10 H10 SING N N 38 A1O C12 H11 SING N N 39 A1O C12 H12 SING N N 40 A1O C14 H13 SING N N 41 A1O C14 H14 SING N N 42 A1O C14 H15 SING N N 43 A1O C15 H16 SING N N 44 A1O C15 H17 SING N N 45 A1O C17 H18 SING N N 46 A1O C18 H19 SING N N 47 A1O C19 H20 SING N N 48 A1O N1 H21 SING N N 49 A1O C20 H22 SING N N 50 A1O C20 H23 SING N N 51 A1O C20 H24 SING N N 52 # # 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 A1O SMILES ACDLabs 12.01 "O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CCC)Cc3ccc(cc3)C" A1O InChI InChI 1.03 "InChI=1S/C20H24N2O3S/c1-3-12-22-19-10-9-18(13-17(19)8-11-20(22)23)21-26(24,25)14-16-6-4-15(2)5-7-16/h4-7,9-10,13,21H,3,8,11-12,14H2,1-2H3" A1O InChIKey InChI 1.03 IVHKSUMLZQXFPR-UHFFFAOYSA-N A1O SMILES_CANONICAL CACTVS 3.385 "CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12" A1O SMILES CACTVS 3.385 "CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12" A1O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3)C" A1O SMILES "OpenEye OEToolkits" 1.7.6 "CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3)C" # # 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 A1O "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide" A1O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(4-methylphenyl)-N-(2-oxidanylidene-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1O "Create component" 2013-06-28 RCSB A1O "Modify synonyms" 2013-07-25 RCSB A1O "Modify synonyms" 2013-07-26 RCSB A1O "Modify name" 2013-07-26 RCSB A1O "Initial release" 2013-08-07 RCSB A1O "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A1O _pdbx_chem_comp_synonyms.name "1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##