data_A7S # _chem_comp.id A7S _chem_comp.name "1-(3-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 F N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms AMF1beta _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-10 _chem_comp.pdbx_modified_date 2020-06-17 _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 390.472 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A7S _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 5VRO _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 A7S C1 C1 C 0 1 Y N N -18.515 -13.495 10.949 3.201 -0.266 0.487 C1 A7S 1 A7S C2 C2 C 0 1 Y N N -18.249 -12.351 11.718 4.396 0.306 0.883 C2 A7S 2 A7S C3 C3 C 0 1 Y N N -19.826 -13.816 10.604 3.172 -1.578 0.053 C3 A7S 3 A7S C4 C4 C 0 1 N N N -17.336 -14.405 10.454 1.929 0.540 0.533 C4 A7S 4 A7S C5 C5 C 0 1 Y N N -19.288 -11.547 12.146 5.563 -0.437 0.846 C5 A7S 5 A7S C6 C6 C 0 1 Y N N -20.565 -11.882 11.802 5.534 -1.751 0.412 C6 A7S 6 A7S C7 C7 C 0 1 Y N N -20.853 -12.997 11.043 4.338 -2.320 0.016 C7 A7S 7 A7S C8 C8 C 0 1 N N N -18.546 -12.680 17.675 -4.516 -2.653 -0.495 C8 A7S 8 A7S C9 C9 C 0 1 N N N -18.851 -14.234 17.603 -5.034 -1.264 -0.875 C9 A7S 9 A7S C10 C10 C 0 1 Y N N -19.024 -16.232 13.061 -0.903 1.648 -0.608 C10 A7S 10 A7S C11 C11 C 0 1 Y N N -18.041 -16.135 14.046 -1.567 1.021 -1.654 C11 A7S 11 A7S C12 C12 C 0 1 Y N N -20.371 -15.813 13.358 -1.449 1.634 0.669 C12 A7S 12 A7S C13 C13 C 0 1 Y N N -20.697 -15.313 14.604 -2.652 0.996 0.898 C13 A7S 13 A7S C14 C14 C 0 1 Y N N -19.721 -15.187 15.598 -3.316 0.369 -0.148 C14 A7S 14 A7S C15 C15 C 0 1 N N N -22.131 -14.849 14.906 -3.247 0.978 2.282 C15 A7S 15 A7S C16 C16 C 0 1 Y N N -18.375 -15.622 15.306 -2.770 0.384 -1.425 C16 A7S 16 A7S C17 C17 C 0 1 N N N -21.652 -11.012 12.264 6.804 -2.560 0.370 C17 A7S 17 A7S C18 C18 C 0 1 N N N -22.053 -13.533 15.594 -4.773 1.025 2.183 C18 A7S 18 A7S C19 C19 C 0 1 N N N -21.211 -13.661 16.842 -5.254 0.002 1.190 C19 A7S 19 A7S C20 C20 C 0 1 N N N -17.586 -12.354 18.876 -5.036 -3.683 -1.499 C20 A7S 20 A7S F1 F1 F 0 1 N N N -19.096 -10.446 12.887 6.732 0.121 1.233 F1 A7S 21 A7S N1 N1 N 0 1 N N N -20.113 -14.666 16.932 -4.536 -0.277 0.087 N1 A7S 22 A7S N2 N2 N 0 1 N N N -18.735 -16.779 11.712 0.319 2.289 -0.839 N2 A7S 23 A7S O1 O1 O 0 1 N N N -16.200 -16.722 11.216 2.716 2.364 -1.248 O1 A7S 24 A7S O2 O2 O 0 1 N N N -21.515 -12.958 17.806 -6.302 -0.577 1.386 O2 A7S 25 A7S O3 O3 O 0 1 N N N -17.758 -16.837 9.344 1.358 0.467 -2.072 O3 A7S 26 A7S S S1 S 0 1 N N N -17.519 -16.209 10.698 1.696 1.395 -1.050 S A7S 27 A7S H1 H1 H 0 1 N N N -17.231 -12.099 11.975 4.418 1.331 1.222 H1 A7S 28 A7S H2 H2 H 0 1 N N N -20.038 -14.689 10.004 2.239 -2.023 -0.256 H2 A7S 29 A7S H3 H3 H 0 1 N N N -16.427 -14.089 10.986 1.084 -0.124 0.715 H3 A7S 30 A7S H4 H4 H 0 1 N N N -17.210 -14.227 9.376 1.993 1.275 1.336 H4 A7S 31 A7S H5 H5 H 0 1 N N N -21.877 -13.231 10.792 4.314 -3.346 -0.322 H5 A7S 32 A7S H6 H6 H 0 1 N N N -18.069 -12.362 16.736 -3.427 -2.650 -0.508 H6 A7S 33 A7S H7 H7 H 0 1 N N N -19.491 -12.133 17.810 -4.867 -2.910 0.505 H7 A7S 34 A7S H8 H8 H 0 1 N N N -18.884 -14.610 18.636 -4.684 -1.007 -1.874 H8 A7S 35 A7S H9 H9 H 0 1 N N N -18.016 -14.708 17.067 -6.124 -1.267 -0.861 H9 A7S 36 A7S H10 H10 H 0 1 N N N -17.030 -16.453 13.839 -1.143 1.032 -2.647 H10 A7S 37 A7S H11 H11 H 0 1 N N N -21.134 -15.891 12.598 -0.933 2.121 1.483 H11 A7S 38 A7S H12 H12 H 0 1 N N N -22.696 -14.747 13.968 -2.945 0.064 2.795 H12 A7S 39 A7S H13 H13 H 0 1 N N N -22.631 -15.581 15.557 -2.892 1.843 2.841 H13 A7S 40 A7S H14 H14 H 0 1 N N N -17.615 -15.551 16.070 -3.286 -0.104 -2.239 H14 A7S 41 A7S H15 H15 H 0 1 N N N -22.009 -11.360 13.244 6.941 -3.070 1.324 H15 A7S 42 A7S H16 H16 H 0 1 N N N -21.282 -9.980 12.354 6.739 -3.298 -0.430 H16 A7S 43 A7S H17 H17 H 0 1 N N N -22.480 -11.043 11.540 7.650 -1.899 0.187 H17 A7S 44 A7S H18 H18 H 0 1 N N N -21.597 -12.794 14.919 -5.205 0.813 3.161 H18 A7S 45 A7S H19 H19 H 0 1 N N N -23.066 -13.203 15.868 -5.083 2.019 1.859 H19 A7S 46 A7S H20 H20 H 0 1 N N N -17.389 -11.272 18.906 -6.126 -3.686 -1.485 H20 A7S 47 A7S H21 H21 H 0 1 N N N -18.059 -12.666 19.819 -4.686 -3.426 -2.498 H21 A7S 48 A7S H22 H22 H 0 1 N N N -16.638 -12.896 18.745 -4.667 -4.673 -1.228 H22 A7S 49 A7S H23 H23 H 0 1 N N N -19.585 -16.683 11.194 0.359 3.258 -0.875 H23 A7S 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 A7S O3 S DOUB N N 1 A7S C4 S SING N N 2 A7S C4 C1 SING N N 3 A7S C3 C1 DOUB Y N 4 A7S C3 C7 SING Y N 5 A7S S O1 DOUB N N 6 A7S S N2 SING N N 7 A7S C1 C2 SING Y N 8 A7S C7 C6 DOUB Y N 9 A7S N2 C10 SING N N 10 A7S C2 C5 DOUB Y N 11 A7S C6 C5 SING Y N 12 A7S C6 C17 SING N N 13 A7S C5 F1 SING N N 14 A7S C10 C12 DOUB Y N 15 A7S C10 C11 SING Y N 16 A7S C12 C13 SING Y N 17 A7S C11 C16 DOUB Y N 18 A7S C13 C15 SING N N 19 A7S C13 C14 DOUB Y N 20 A7S C15 C18 SING N N 21 A7S C16 C14 SING Y N 22 A7S C18 C19 SING N N 23 A7S C14 N1 SING N N 24 A7S C19 N1 SING N N 25 A7S C19 O2 DOUB N N 26 A7S N1 C9 SING N N 27 A7S C9 C8 SING N N 28 A7S C8 C20 SING N N 29 A7S C2 H1 SING N N 30 A7S C3 H2 SING N N 31 A7S C4 H3 SING N N 32 A7S C4 H4 SING N N 33 A7S C7 H5 SING N N 34 A7S C8 H6 SING N N 35 A7S C8 H7 SING N N 36 A7S C9 H8 SING N N 37 A7S C9 H9 SING N N 38 A7S C11 H10 SING N N 39 A7S C12 H11 SING N N 40 A7S C15 H12 SING N N 41 A7S C15 H13 SING N N 42 A7S C16 H14 SING N N 43 A7S C17 H15 SING N N 44 A7S C17 H16 SING N N 45 A7S C17 H17 SING N N 46 A7S C18 H18 SING N N 47 A7S C18 H19 SING N N 48 A7S C20 H20 SING N N 49 A7S C20 H21 SING N N 50 A7S C20 H22 SING N N 51 A7S N2 H23 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 A7S SMILES ACDLabs 12.01 "c1(cc(F)c(C)cc1)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O" A7S InChI InChI 1.03 "InChI=1S/C20H23FN2O3S/c1-3-10-23-19-8-7-17(12-16(19)6-9-20(23)24)22-27(25,26)13-15-5-4-14(2)18(21)11-15/h4-5,7-8,11-12,22H,3,6,9-10,13H2,1-2H3" A7S InChIKey InChI 1.03 FXANTWUOZJIPKO-UHFFFAOYSA-N A7S SMILES_CANONICAL CACTVS 3.385 "CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(F)c3)ccc12" A7S SMILES CACTVS 3.385 "CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(F)c3)ccc12" A7S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3)F)C" A7S SMILES "OpenEye OEToolkits" 2.0.6 "CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3)F)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 A7S "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide" A7S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(3-fluoranyl-4-methyl-phenyl)-~{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 A7S "Create component" 2017-07-10 RCSB A7S "Initial release" 2017-11-15 RCSB A7S "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A7S _pdbx_chem_comp_synonyms.name AMF1beta _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##