data_A1F # _chem_comp.id A1F _chem_comp.name "1-(2-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 AMF1alpha _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-15 _chem_comp.pdbx_modified_date 2021-03-01 _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 A1F _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 5VR7 _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 A1F C1 C1 C 0 1 Y N N -19.139 -13.186 11.000 3.289 -0.367 0.542 C1 A1F 1 A1F C2 C2 C 0 1 Y N N -19.222 -11.966 11.693 4.503 0.194 0.902 C2 A1F 2 A1F C3 C3 C 0 1 Y N N -20.298 -13.889 10.680 3.219 -1.706 0.208 C3 A1F 3 A1F C4 C4 C 0 1 N N N -17.766 -13.754 10.590 2.044 0.481 0.521 C4 A1F 4 A1F C5 C5 C 0 1 Y N N -20.477 -11.467 12.072 5.645 -0.588 0.926 C5 A1F 5 A1F C6 C6 C 0 1 Y N N -21.625 -12.190 11.755 5.573 -1.928 0.592 C6 A1F 6 A1F C7 C7 C 0 1 Y N N -21.541 -13.395 11.068 4.360 -2.486 0.234 C7 A1F 7 A1F C8 C8 C 0 1 N N N -18.495 -12.477 17.638 -4.453 -2.655 -0.343 C8 A1F 8 A1F C9 C9 C 0 1 N N N -18.782 -13.998 17.683 -4.939 -1.288 -0.830 C9 A1F 9 A1F C10 C10 C 0 1 Y N N -19.090 -15.854 13.062 -0.754 1.556 -0.730 C10 A1F 10 A1F C11 C11 C 0 1 Y N N -18.071 -15.738 14.018 -1.420 0.866 -1.736 C11 A1F 11 A1F C12 C12 C 0 1 Y N N -20.402 -15.522 13.423 -1.313 1.646 0.538 C12 A1F 12 A1F C13 C13 C 0 1 Y N N -20.711 -15.051 14.698 -2.530 1.050 0.799 C13 A1F 13 A1F C14 C14 C 0 1 Y N N -19.698 -14.902 15.651 -3.196 0.361 -0.206 C14 A1F 14 A1F C15 C15 C 0 1 N N N -22.162 -14.666 15.050 -3.140 1.145 2.173 C15 A1F 15 A1F C16 C16 C 0 1 Y N N -18.377 -15.267 15.301 -2.638 0.271 -1.474 C16 A1F 16 A1F C17 C17 C 0 1 N N N -23.017 -11.669 12.168 6.816 -2.779 0.619 C17 A1F 17 A1F C18 C18 C 0 1 N N N -22.074 -13.301 15.755 -4.663 1.214 2.054 C18 A1F 18 A1F C19 C19 C 0 1 N N N -21.133 -13.417 16.973 -5.155 0.131 1.133 C19 A1F 19 A1F C20 C20 C 0 1 N N N -17.787 -12.015 18.937 -4.983 -3.747 -1.275 C20 A1F 20 A1F F1 F1 F 0 1 N N N -18.099 -11.266 11.999 4.573 1.503 1.228 F1 A1F 21 A1F N1 N1 N 0 1 N N N -20.042 -14.434 17.016 -4.432 -0.243 0.062 N1 A1F 22 A1F N2 N2 N 0 1 N N N -18.846 -16.359 11.686 0.483 2.155 -0.994 N2 A1F 23 A1F O1 O1 O 0 1 N N N -16.372 -15.952 11.180 2.885 2.153 -1.381 O1 A1F 24 A1F O2 O2 O 0 1 N N N -21.390 -12.699 17.942 -6.215 -0.412 1.360 O2 A1F 25 A1F O3 O3 O 0 1 N N N -17.835 -16.082 9.351 1.498 0.227 -2.079 O3 A1F 26 A1F S S1 S 0 1 N N N -17.656 -15.577 10.679 1.844 1.221 -1.123 S A1F 27 A1F H1 H1 H 0 1 N N N -20.233 -14.817 10.131 2.272 -2.144 -0.072 H1 A1F 28 A1F H2 H2 H 0 1 N N N -17.003 -13.329 11.258 1.177 -0.140 0.748 H2 A1F 29 A1F H3 H3 H 0 1 N N N -17.560 -13.446 9.554 2.130 1.272 1.267 H3 A1F 30 A1F H4 H4 H 0 1 N N N -20.553 -10.531 12.605 6.593 -0.152 1.206 H4 A1F 31 A1F H5 H5 H 0 1 N N N -22.439 -13.948 10.835 4.304 -3.533 -0.027 H5 A1F 32 A1F H6 H6 H 0 1 N N N -17.848 -12.257 16.776 -3.363 -2.674 -0.344 H6 A1F 33 A1F H7 H7 H 0 1 N N N -19.445 -11.933 17.532 -4.818 -2.831 0.668 H7 A1F 34 A1F H8 H8 H 0 1 N N N -18.835 -14.302 18.739 -4.574 -1.112 -1.842 H8 A1F 35 A1F H9 H9 H 0 1 N N N -17.943 -14.516 17.194 -6.029 -1.269 -0.829 H9 A1F 36 A1F H10 H10 H 0 1 N N N -17.057 -16.010 13.767 -0.985 0.796 -2.722 H10 A1F 37 A1F H11 H11 H 0 1 N N N -21.193 -15.634 12.696 -0.795 2.182 1.319 H11 A1F 38 A1F H12 H12 H 0 1 N N N -22.770 -14.587 14.137 -2.861 0.267 2.755 H12 A1F 39 A1F H13 H13 H 0 1 N N N -22.605 -15.416 15.721 -2.773 2.042 2.672 H13 A1F 40 A1F H14 H14 H 0 1 N N N -17.590 -15.181 16.036 -3.155 -0.266 -2.256 H14 A1F 41 A1F H15 H15 H 0 1 N N N -23.272 -12.055 13.166 6.933 -3.220 1.609 H15 A1F 42 A1F H16 H16 H 0 1 N N N -23.004 -10.569 12.193 6.729 -3.572 -0.124 H16 A1F 43 A1F H17 H17 H 0 1 N N N -23.767 -12.011 11.440 7.684 -2.161 0.391 H17 A1F 44 A1F H18 H18 H 0 1 N N N -21.678 -12.550 15.055 -5.109 1.083 3.039 H18 A1F 45 A1F H19 H19 H 0 1 N N N -23.076 -12.996 16.092 -4.950 2.187 1.655 H19 A1F 46 A1F H20 H20 H 0 1 N N N -17.593 -10.934 18.885 -6.073 -3.727 -1.274 H20 A1F 47 A1F H21 H21 H 0 1 N N N -18.432 -12.230 19.802 -4.618 -3.570 -2.286 H21 A1F 48 A1F H22 H22 H 0 1 N N N -16.834 -12.554 19.047 -4.637 -4.720 -0.928 H22 A1F 49 A1F H23 H23 H 0 1 N N N -19.718 -16.307 11.199 0.543 3.117 -1.101 H23 A1F 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 A1F O3 S DOUB N N 1 A1F C4 S SING N N 2 A1F C4 C1 SING N N 3 A1F S O1 DOUB N N 4 A1F S N2 SING N N 5 A1F C3 C1 DOUB Y N 6 A1F C3 C7 SING Y N 7 A1F C1 C2 SING Y N 8 A1F C7 C6 DOUB Y N 9 A1F N2 C10 SING N N 10 A1F C2 F1 SING N N 11 A1F C2 C5 DOUB Y N 12 A1F C6 C5 SING Y N 13 A1F C6 C17 SING N N 14 A1F C10 C12 DOUB Y N 15 A1F C10 C11 SING Y N 16 A1F C12 C13 SING Y N 17 A1F C11 C16 DOUB Y N 18 A1F C13 C15 SING N N 19 A1F C13 C14 DOUB Y N 20 A1F C15 C18 SING N N 21 A1F C16 C14 SING Y N 22 A1F C14 N1 SING N N 23 A1F C18 C19 SING N N 24 A1F C19 N1 SING N N 25 A1F C19 O2 DOUB N N 26 A1F N1 C9 SING N N 27 A1F C8 C9 SING N N 28 A1F C8 C20 SING N N 29 A1F C3 H1 SING N N 30 A1F C4 H2 SING N N 31 A1F C4 H3 SING N N 32 A1F C5 H4 SING N N 33 A1F C7 H5 SING N N 34 A1F C8 H6 SING N N 35 A1F C8 H7 SING N N 36 A1F C9 H8 SING N N 37 A1F C9 H9 SING N N 38 A1F C11 H10 SING N N 39 A1F C12 H11 SING N N 40 A1F C15 H12 SING N N 41 A1F C15 H13 SING N N 42 A1F C16 H14 SING N N 43 A1F C17 H15 SING N N 44 A1F C17 H16 SING N N 45 A1F C17 H17 SING N N 46 A1F C18 H18 SING N N 47 A1F C18 H19 SING N N 48 A1F C20 H20 SING N N 49 A1F C20 H21 SING N N 50 A1F C20 H22 SING N N 51 A1F 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 A1F SMILES ACDLabs 12.01 "c1(c(F)cc(C)cc1)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O" A1F InChI InChI 1.03 "InChI=1S/C20H23FN2O3S/c1-3-10-23-19-8-7-17(12-15(19)6-9-20(23)24)22-27(25,26)13-16-5-4-14(2)11-18(16)21/h4-5,7-8,11-12,22H,3,6,9-10,13H2,1-2H3" A1F InChIKey InChI 1.03 LLSQEBAUJSDHKF-UHFFFAOYSA-N A1F SMILES_CANONICAL CACTVS 3.385 "CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3F)ccc12" A1F SMILES CACTVS 3.385 "CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3F)ccc12" A1F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3F)C" A1F SMILES "OpenEye OEToolkits" 2.0.6 "CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3F)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 A1F "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide" A1F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(2-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 A1F "Create component" 2017-05-15 RCSB A1F "Initial release" 2017-11-15 RCSB A1F "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A1F _pdbx_chem_comp_synonyms.name AMF1alpha _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##