data_AF0 # _chem_comp.id AF0 _chem_comp.name "N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 F4 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms AMF4 _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 444.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AF0 _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 5VSR _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 AF0 C1 C1 C 0 1 Y N N -18.570 -12.098 10.581 2.772 0.043 0.446 C1 AF0 1 AF0 C2 C2 C 0 1 Y N N -17.994 -10.881 10.994 2.794 -1.310 0.157 C2 AF0 2 AF0 C3 C3 C 0 1 Y N N -19.939 -12.318 10.761 3.946 0.702 0.764 C3 AF0 3 AF0 C4 C4 C 0 1 N N N -17.690 -13.155 9.871 1.469 0.800 0.409 C4 AF0 4 AF0 C5 C5 C 0 1 Y N N -18.785 -9.917 11.610 3.993 -2.005 0.186 C5 AF0 5 AF0 C6 C6 C 0 1 Y N N -20.138 -10.153 11.801 5.168 -1.346 0.504 C6 AF0 6 AF0 C7 C7 C 0 1 Y N N -20.727 -11.344 11.383 5.145 0.007 0.793 C7 AF0 7 AF0 C8 C8 C 0 1 N N N -17.962 -11.091 17.511 -4.880 -2.685 -0.163 C8 AF0 8 AF0 C9 C9 C 0 1 N N N -18.300 -12.598 17.620 -5.444 -1.367 -0.698 C9 AF0 9 AF0 C10 C10 C 0 1 Y N N -18.674 -14.746 13.096 -1.405 1.680 -0.822 C10 AF0 10 AF0 C11 C11 C 0 1 Y N N -17.645 -14.597 14.027 -2.057 0.914 -1.780 C11 AF0 11 AF0 C12 C12 C 0 1 Y N N -19.967 -14.354 13.425 -1.940 1.799 0.454 C12 AF0 12 AF0 C13 C13 C 0 1 Y N N -20.238 -13.795 14.671 -3.120 1.157 0.770 C13 AF0 13 AF0 C14 C14 C 0 1 Y N N -19.225 -13.617 15.604 -3.773 0.391 -0.188 C14 AF0 14 AF0 C15 C15 C 0 1 N N N -21.674 -13.350 15.002 -3.704 1.283 2.153 C15 AF0 15 AF0 C16 C16 C 0 1 Y N N -17.922 -14.031 15.280 -3.237 0.272 -1.464 C16 AF0 16 AF0 C17 C17 C 0 1 N N N -20.971 -9.055 12.484 6.471 -2.102 0.537 C17 AF0 17 AF0 C18 C18 C 0 1 N N N -21.577 -11.962 15.651 -5.231 1.273 2.067 C18 AF0 18 AF0 C19 C19 C 0 1 N N N -20.656 -12.039 16.882 -5.688 0.126 1.206 C19 AF0 19 AF0 C20 C20 C 0 1 N N N -17.312 -10.622 18.834 -5.375 -3.842 -1.033 C20 AF0 20 AF0 F1 F1 F 0 1 N N N -18.251 -8.750 12.027 4.015 -3.327 -0.095 F1 AF0 21 AF0 F2 F2 F 0 1 N N N -16.679 -10.644 10.815 1.647 -1.953 -0.153 F2 AF0 22 AF0 F3 F3 F 0 1 N N N -20.496 -13.476 10.356 3.924 2.023 1.046 F3 AF0 23 AF0 F4 F4 F 0 1 N N N -22.044 -11.554 11.577 6.292 0.651 1.102 F4 AF0 24 AF0 N1 N1 N 0 1 N N N -19.545 -13.034 16.930 -4.970 -0.259 0.135 N1 AF0 25 AF0 N2 N2 N 0 1 N N N -18.476 -15.350 11.763 -0.205 2.326 -1.140 N2 AF0 26 AF0 O1 O1 O 0 1 N N N -16.005 -14.523 11.455 2.185 2.424 -1.583 O1 AF0 27 AF0 O2 O2 O 0 1 N N N -20.901 -11.295 17.832 -6.715 -0.457 1.481 O2 AF0 28 AF0 O3 O3 O 0 1 N N N -16.992 -15.685 9.708 0.881 0.403 -2.163 O3 AF0 29 AF0 S S1 S 0 1 N N N -17.229 -14.700 10.723 1.198 1.455 -1.261 S AF0 30 AF0 H1 H1 H 0 1 N N N -18.226 -13.448 8.956 0.651 0.130 0.674 H1 AF0 31 AF0 H2 H2 H 0 1 N N N -16.750 -12.652 9.600 1.508 1.625 1.120 H2 AF0 32 AF0 H3 H3 H 0 1 N N N -17.261 -10.930 16.679 -3.791 -2.651 -0.189 H3 AF0 33 AF0 H4 H4 H 0 1 N N N -18.884 -10.519 17.330 -5.214 -2.834 0.863 H4 AF0 34 AF0 H5 H5 H 0 1 N N N -18.401 -12.845 18.687 -5.110 -1.219 -1.724 H5 AF0 35 AF0 H6 H6 H 0 1 N N N -17.460 -13.164 17.191 -6.534 -1.401 -0.672 H6 AF0 36 AF0 H7 H7 H 0 1 N N N -16.642 -14.915 13.784 -1.641 0.821 -2.772 H7 AF0 37 AF0 H8 H8 H 0 1 N N N -20.766 -14.484 12.710 -1.433 2.394 1.199 H8 AF0 38 AF0 H9 H9 H 0 1 N N N -22.274 -13.295 14.082 -3.369 0.447 2.766 H9 AF0 39 AF0 H10 H10 H 0 1 N N N -22.138 -14.062 15.700 -3.372 2.219 2.603 H10 AF0 40 AF0 H11 H11 H 0 1 N N N -17.127 -13.912 16.002 -3.744 -0.324 -2.208 H11 AF0 41 AF0 H12 H12 H 0 1 N N N -20.968 -9.215 13.572 6.934 -2.070 -0.450 H12 AF0 42 AF0 H13 H13 H 0 1 N N N -20.536 -8.070 12.257 7.139 -1.645 1.266 H13 AF0 43 AF0 H14 H14 H 0 1 N N N -22.005 -9.094 12.111 6.283 -3.139 0.816 H14 AF0 44 AF0 H15 H15 H 0 1 N N N -21.163 -11.246 14.926 -5.649 1.164 3.068 H15 AF0 45 AF0 H16 H16 H 0 1 N N N -22.579 -11.631 15.962 -5.575 2.212 1.632 H16 AF0 46 AF0 H17 H17 H 0 1 N N N -17.069 -9.551 18.764 -6.465 -3.876 -1.007 H17 AF0 47 AF0 H18 H18 H 0 1 N N N -18.014 -10.785 19.665 -5.041 -3.694 -2.060 H18 AF0 48 AF0 H19 H19 H 0 1 N N N -16.391 -11.196 19.014 -4.973 -4.781 -0.652 H19 AF0 49 AF0 H20 H20 H 0 1 N N N -19.342 -15.267 11.271 -0.196 3.284 -1.291 H20 AF0 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 AF0 O3 S DOUB N N 1 AF0 C4 C1 SING N N 2 AF0 C4 S SING N N 3 AF0 F3 C3 SING N N 4 AF0 C1 C3 DOUB Y N 5 AF0 C1 C2 SING Y N 6 AF0 S O1 DOUB N N 7 AF0 S N2 SING N N 8 AF0 C3 C7 SING Y N 9 AF0 F2 C2 SING N N 10 AF0 C2 C5 DOUB Y N 11 AF0 C7 F4 SING N N 12 AF0 C7 C6 DOUB Y N 13 AF0 C5 C6 SING Y N 14 AF0 C5 F1 SING N N 15 AF0 N2 C10 SING N N 16 AF0 C6 C17 SING N N 17 AF0 C10 C12 DOUB Y N 18 AF0 C10 C11 SING Y N 19 AF0 C12 C13 SING Y N 20 AF0 C11 C16 DOUB Y N 21 AF0 C13 C15 SING N N 22 AF0 C13 C14 DOUB Y N 23 AF0 C15 C18 SING N N 24 AF0 C16 C14 SING Y N 25 AF0 C14 N1 SING N N 26 AF0 C18 C19 SING N N 27 AF0 C19 N1 SING N N 28 AF0 C19 O2 DOUB N N 29 AF0 N1 C9 SING N N 30 AF0 C8 C9 SING N N 31 AF0 C8 C20 SING N N 32 AF0 C4 H1 SING N N 33 AF0 C4 H2 SING N N 34 AF0 C8 H3 SING N N 35 AF0 C8 H4 SING N N 36 AF0 C9 H5 SING N N 37 AF0 C9 H6 SING N N 38 AF0 C11 H7 SING N N 39 AF0 C12 H8 SING N N 40 AF0 C15 H9 SING N N 41 AF0 C15 H10 SING N N 42 AF0 C16 H11 SING N N 43 AF0 C17 H12 SING N N 44 AF0 C17 H13 SING N N 45 AF0 C17 H14 SING N N 46 AF0 C18 H15 SING N N 47 AF0 C18 H16 SING N N 48 AF0 C20 H17 SING N N 49 AF0 C20 H18 SING N N 50 AF0 C20 H19 SING N N 51 AF0 N2 H20 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 AF0 SMILES ACDLabs 12.01 "c1(c(c(c(c(c1F)F)C)F)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O" AF0 InChI InChI 1.03 "InChI=1S/C20H20F4N2O3S/c1-3-8-26-15-6-5-13(9-12(15)4-7-16(26)27)25-30(28,29)10-14-19(23)17(21)11(2)18(22)20(14)24/h5-6,9,25H,3-4,7-8,10H2,1-2H3" AF0 InChIKey InChI 1.03 RHRMCQAKLLGSMI-UHFFFAOYSA-N AF0 SMILES_CANONICAL CACTVS 3.385 "CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)ccc12" AF0 SMILES CACTVS 3.385 "CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)ccc12" AF0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3c(c(c(c(c3F)F)C)F)F" AF0 SMILES "OpenEye OEToolkits" 2.0.6 "CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3c(c(c(c(c3F)F)C)F)F" # # 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 AF0 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide" AF0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2-oxidanylidene-1-propyl-3,4-dihydroquinolin-6-yl)-1-[2,3,5,6-tetrakis(fluoranyl)-4-methyl-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 AF0 "Create component" 2017-05-15 RCSB AF0 "Initial release" 2017-11-15 RCSB AF0 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AF0 _pdbx_chem_comp_synonyms.name AMF4 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##