data_A2O # _chem_comp.id A2O _chem_comp.name "N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-phenylmethanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-28 _chem_comp.pdbx_modified_date 2013-08-09 _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 358.455 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A2O _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 4LGA _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 A2O C1 C1 C 0 1 Y N N 19.887 -14.074 -15.413 -2.657 0.350 0.199 C1 A2O 1 A2O C2 C2 C 0 1 Y N N 20.835 -14.680 -14.490 -2.275 1.538 -0.411 C2 A2O 2 A2O C3 C3 C 0 1 Y N N 18.497 -14.248 -15.077 -1.789 -0.292 1.072 C3 A2O 3 A2O C4 C4 C 0 1 Y N N 18.064 -14.957 -13.931 -0.546 0.251 1.333 C4 A2O 4 A2O C5 C5 C 0 1 Y N N 19.013 -15.540 -13.039 -0.165 1.439 0.724 C5 A2O 5 A2O C6 C6 C 0 1 N N N 18.854 -12.989 -18.552 -4.066 -2.598 0.392 C6 A2O 6 A2O C7 C7 C 0 1 Y N N 20.395 -15.391 -13.347 -1.034 2.082 -0.149 C7 A2O 7 A2O C8 C8 C 0 1 N N N 19.454 -12.388 -17.292 -4.484 -1.196 0.840 C8 A2O 8 A2O C9 C9 C 0 1 N N N 22.319 -14.572 -14.716 -3.220 2.232 -1.357 C9 A2O 9 A2O C10 C10 C 0 1 Y N N 18.392 -10.468 -10.380 4.754 -2.648 -0.751 C10 A2O 10 A2O C11 C11 C 0 1 Y N N 19.205 -10.005 -11.458 5.988 -2.116 -1.071 C11 A2O 11 A2O C12 C12 C 0 1 N N N 22.635 -13.256 -15.400 -4.037 1.189 -2.120 C12 A2O 12 A2O C13 C13 C 0 1 N N N 21.698 -12.976 -16.580 -4.609 0.182 -1.159 C13 A2O 13 A2O C14 C14 C 0 1 N N N 17.997 -11.945 -19.269 -4.660 -3.636 1.346 C14 A2O 14 A2O C15 C15 C 0 1 N N N 19.549 -14.170 -10.060 2.586 0.442 -0.718 C15 A2O 15 A2O C16 C16 C 0 1 Y N N 19.427 -12.723 -10.539 3.787 -0.460 -0.841 C16 A2O 16 A2O C17 C17 C 0 1 Y N N 20.235 -12.233 -11.617 5.020 0.072 -1.167 C17 A2O 17 A2O C18 C18 C 0 1 Y N N 18.505 -11.816 -9.926 3.652 -1.821 -0.638 C18 A2O 18 A2O C19 C19 C 0 1 Y N N 20.128 -10.891 -12.075 6.122 -0.756 -1.280 C19 A2O 19 A2O N1 N1 N 0 1 N N N 18.651 -16.244 -11.866 1.094 1.989 0.989 N1 A2O 20 A2O N2 N2 N 0 1 N N N 20.297 -13.355 -16.545 -3.915 -0.201 -0.073 N2 A2O 21 A2O O1 O1 O 0 1 N N N 17.932 -16.127 -9.377 2.087 -0.056 1.855 O1 A2O 22 A2O O2 O2 O 0 1 N N N 22.140 -12.374 -17.526 -5.703 -0.296 -1.370 O2 A2O 23 A2O O3 O3 O 0 1 N N N 17.015 -14.484 -10.844 3.503 1.900 1.320 O3 A2O 24 A2O S1 S1 S 0 1 N N N 18.213 -15.254 -10.518 2.436 1.020 0.995 S1 A2O 25 A2O H1 H1 H 0 1 N N N 17.751 -13.818 -15.729 -2.085 -1.215 1.546 H1 A2O 26 A2O H2 H2 H 0 1 N N N 17.008 -15.057 -13.730 0.129 -0.248 2.012 H2 A2O 27 A2O H3 H3 H 0 1 N N N 18.228 -13.852 -18.282 -4.432 -2.780 -0.618 H3 A2O 28 A2O H4 H4 H 0 1 N N N 19.663 -13.318 -19.220 -2.979 -2.674 0.404 H4 A2O 29 A2O H5 H5 H 0 1 N N N 21.129 -15.833 -12.690 -0.738 3.006 -0.624 H5 A2O 30 A2O H6 H6 H 0 1 N N N 20.074 -11.524 -17.574 -5.571 -1.120 0.829 H6 A2O 31 A2O H7 H7 H 0 1 N N N 18.636 -12.054 -16.637 -4.118 -1.013 1.850 H7 A2O 32 A2O H8 H8 H 0 1 N N N 22.654 -15.405 -15.352 -3.893 2.877 -0.791 H8 A2O 33 A2O H9 H9 H 0 1 N N N 22.841 -14.616 -13.749 -2.649 2.834 -2.064 H9 A2O 34 A2O H10 H10 H 0 1 N N N 17.690 -9.797 -9.907 4.649 -3.712 -0.593 H10 A2O 35 A2O H11 H11 H 0 1 N N N 19.119 -8.985 -11.803 6.849 -2.763 -1.160 H11 A2O 36 A2O H12 H12 H 0 1 N N N 23.670 -13.289 -15.770 -4.850 1.683 -2.652 H12 A2O 37 A2O H13 H13 H 0 1 N N N 22.534 -12.442 -14.667 -3.393 0.678 -2.837 H13 A2O 38 A2O H14 H14 H 0 1 N N N 17.566 -12.386 -20.180 -4.363 -4.635 1.026 H14 A2O 39 A2O H15 H15 H 0 1 N N N 17.186 -11.616 -18.602 -4.294 -3.453 2.356 H15 A2O 40 A2O H16 H16 H 0 1 N N N 18.622 -11.082 -19.541 -5.747 -3.560 1.334 H16 A2O 41 A2O H17 H17 H 0 1 N N N 20.479 -14.586 -10.476 2.706 1.299 -1.381 H17 A2O 42 A2O H18 H18 H 0 1 N N N 19.612 -14.158 -8.962 1.688 -0.108 -0.996 H18 A2O 43 A2O H19 H19 H 0 1 N N N 20.941 -12.898 -12.092 5.124 1.134 -1.334 H19 A2O 44 A2O H20 H20 H 0 1 N N N 17.886 -12.156 -9.109 2.687 -2.237 -0.392 H20 A2O 45 A2O H21 H21 H 0 1 N N N 20.747 -10.546 -12.890 7.086 -0.341 -1.535 H21 A2O 46 A2O H22 H22 H 0 1 N N N 17.871 -16.830 -12.085 1.180 2.938 1.169 H22 A2O 47 # 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 A2O C14 C6 SING N N 1 A2O C6 C8 SING N N 2 A2O O2 C13 DOUB N N 3 A2O C8 N2 SING N N 4 A2O C13 N2 SING N N 5 A2O C13 C12 SING N N 6 A2O N2 C1 SING N N 7 A2O C1 C3 DOUB Y N 8 A2O C1 C2 SING Y N 9 A2O C12 C9 SING N N 10 A2O C3 C4 SING Y N 11 A2O C9 C2 SING N N 12 A2O C2 C7 DOUB Y N 13 A2O C4 C5 DOUB Y N 14 A2O C7 C5 SING Y N 15 A2O C5 N1 SING N N 16 A2O C19 C17 DOUB Y N 17 A2O C19 C11 SING Y N 18 A2O N1 S1 SING N N 19 A2O C17 C16 SING Y N 20 A2O C11 C10 DOUB Y N 21 A2O O3 S1 DOUB N N 22 A2O C16 C15 SING N N 23 A2O C16 C18 DOUB Y N 24 A2O S1 C15 SING N N 25 A2O S1 O1 DOUB N N 26 A2O C10 C18 SING Y N 27 A2O C3 H1 SING N N 28 A2O C4 H2 SING N N 29 A2O C6 H3 SING N N 30 A2O C6 H4 SING N N 31 A2O C7 H5 SING N N 32 A2O C8 H6 SING N N 33 A2O C8 H7 SING N N 34 A2O C9 H8 SING N N 35 A2O C9 H9 SING N N 36 A2O C10 H10 SING N N 37 A2O C11 H11 SING N N 38 A2O C12 H12 SING N N 39 A2O C12 H13 SING N N 40 A2O C14 H14 SING N N 41 A2O C14 H15 SING N N 42 A2O C14 H16 SING N N 43 A2O C15 H17 SING N N 44 A2O C15 H18 SING N N 45 A2O C17 H19 SING N N 46 A2O C18 H20 SING N N 47 A2O C19 H21 SING N N 48 A2O N1 H22 SING N N 49 # 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 A2O SMILES ACDLabs 12.01 "O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CCC)Cc3ccccc3" A2O InChI InChI 1.03 "InChI=1S/C19H22N2O3S/c1-2-12-21-18-10-9-17(13-16(18)8-11-19(21)22)20-25(23,24)14-15-6-4-3-5-7-15/h3-7,9-10,13,20H,2,8,11-12,14H2,1H3" A2O InChIKey InChI 1.03 WJJPXAGBDPXKEP-UHFFFAOYSA-N A2O SMILES_CANONICAL CACTVS 3.385 "CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccccc3)ccc12" A2O SMILES CACTVS 3.385 "CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccccc3)ccc12" A2O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccccc3" A2O SMILES "OpenEye OEToolkits" 1.7.6 "CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccccc3" # 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 A2O "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-phenylmethanesulfonamide" A2O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(2-oxidanylidene-1-propyl-3,4-dihydroquinolin-6-yl)-1-phenyl-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 A2O "Create component" 2013-06-28 RCSB A2O "Initial release" 2013-08-14 RCSB #