data_9J7 # _chem_comp.id 9J7 _chem_comp.name "1-(2,3-difluoro-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 H22 F2 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms AMF2alpha _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 408.462 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9J7 _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 5VS5 _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 9J7 C1 C1 C 0 1 Y N N -18.207 -12.196 10.960 2.999 -0.363 0.413 C1 9J7 1 9J7 C2 C2 C 0 1 Y N N -18.286 -10.994 11.679 4.220 0.198 0.744 C2 9J7 2 9J7 C3 C3 C 0 1 Y N N -19.374 -12.802 10.488 2.921 -1.702 0.079 C3 9J7 3 9J7 C4 C4 C 0 1 N N N -16.826 -12.890 10.669 1.753 0.485 0.423 C4 9J7 4 9J7 C5 C5 C 0 1 Y N N -19.507 -10.407 11.921 5.365 -0.584 0.740 C5 9J7 5 9J7 C6 C6 C 0 1 Y N N -20.634 -11.017 11.453 5.284 -1.924 0.405 C6 9J7 6 9J7 C7 C7 C 0 1 Y N N -20.594 -12.200 10.745 4.062 -2.482 0.075 C7 9J7 7 9J7 C8 C8 C 0 1 N N N -17.994 -11.361 17.545 -4.760 -2.657 -0.289 C8 9J7 8 9J7 C9 C9 C 0 1 N N N -18.541 -12.846 17.735 -5.259 -1.290 -0.762 C9 9J7 9 9J7 C10 C10 C 0 1 Y N N -18.522 -14.808 13.086 -1.075 1.559 -0.758 C10 9J7 10 9J7 C11 C11 C 0 1 Y N N -17.565 -14.553 14.065 -1.765 0.870 -1.748 C11 9J7 11 9J7 C12 C12 C 0 1 Y N N -19.910 -14.524 13.384 -1.604 1.646 0.523 C12 9J7 12 9J7 C13 C13 C 0 1 Y N N -20.305 -14.002 14.625 -2.814 1.048 0.812 C13 9J7 13 9J7 C14 C14 C 0 1 Y N N -19.330 -13.735 15.594 -3.503 0.360 -0.178 C14 9J7 14 9J7 C15 C15 C 0 1 N N N -21.793 -13.719 14.967 -3.390 1.140 2.201 C15 9J7 15 9J7 C16 C16 C 0 1 Y N N -17.966 -14.051 15.278 -2.975 0.272 -1.459 C16 9J7 16 9J7 C17 C17 C 0 1 N N N -21.922 -10.372 11.731 6.527 -2.776 0.400 C17 9J7 17 9J7 C18 C18 C 0 1 N N N -21.972 -12.469 15.790 -4.916 1.208 2.119 C18 9J7 18 9J7 C19 C19 C 0 1 N N N -20.823 -12.223 16.761 -5.429 0.125 1.208 C19 9J7 19 9J7 C20 C20 C 0 1 N N N -16.960 -11.045 18.696 -5.311 -3.748 -1.210 C20 9J7 20 9J7 F1 F1 F 0 1 N N N -19.626 -9.256 12.596 6.558 -0.039 1.062 F1 9J7 21 9J7 F2 F2 F 0 1 N N N -17.204 -10.415 12.124 4.296 1.507 1.070 F2 9J7 22 9J7 N1 N1 N 0 1 N N N -19.738 -13.263 16.930 -4.731 -0.246 0.119 N1 9J7 23 9J7 N2 N2 N 0 1 N N N -18.151 -15.357 11.772 0.154 2.159 -1.051 N2 9J7 24 9J7 O1 O1 O 0 1 N N N -15.634 -15.324 11.068 2.546 2.161 -1.495 O1 9J7 25 9J7 O2 O2 O 0 1 N N N -20.879 -11.184 17.439 -6.483 -0.419 1.459 O2 9J7 26 9J7 O3 O3 O 0 1 N N N -17.341 -15.191 9.315 1.145 0.235 -2.162 O3 9J7 27 9J7 S S1 S 0 1 N N N -16.980 -14.721 10.714 1.513 1.227 -1.214 S 9J7 28 9J7 H1 H1 H 0 1 N N N -19.325 -13.726 9.931 1.968 -2.139 -0.179 H1 9J7 29 9J7 H2 H2 H 0 1 N N N -16.097 -12.572 11.429 0.892 -0.137 0.670 H2 9J7 30 9J7 H3 H3 H 0 1 N N N -16.473 -12.584 9.673 1.856 1.274 1.168 H3 9J7 31 9J7 H4 H4 H 0 1 N N N -21.509 -12.654 10.393 4.000 -3.528 -0.187 H4 9J7 32 9J7 H5 H5 H 0 1 N N N -17.497 -11.273 16.568 -3.670 -2.675 -0.317 H5 9J7 33 9J7 H6 H6 H 0 1 N N N -18.832 -10.650 17.596 -5.101 -2.836 0.730 H6 9J7 34 9J7 H7 H7 H 0 1 N N N -18.803 -12.965 18.797 -4.918 -1.112 -1.782 H7 9J7 35 9J7 H8 H8 H 0 1 N N N -17.720 -13.532 17.481 -6.349 -1.272 -0.735 H8 9J7 36 9J7 H9 H9 H 0 1 N N N -16.520 -14.748 13.872 -1.354 0.802 -2.745 H9 9J7 37 9J7 H10 H10 H 0 1 N N N -20.660 -14.719 12.632 -1.068 2.181 1.293 H10 9J7 38 9J7 H11 H11 H 0 1 N N N -22.355 -13.606 14.028 -3.097 0.261 2.775 H11 9J7 39 9J7 H12 H12 H 0 1 N N N -22.193 -14.573 15.533 -3.013 2.037 2.692 H12 9J7 40 9J7 H13 H13 H 0 1 N N N -17.214 -13.885 16.036 -3.511 -0.263 -2.228 H13 9J7 41 9J7 H14 H14 H 0 1 N N N -22.321 -10.745 12.686 6.668 -3.219 1.386 H14 9J7 42 9J7 H15 H15 H 0 1 N N N -21.781 -9.283 11.793 6.422 -3.568 -0.342 H15 9J7 43 9J7 H16 H16 H 0 1 N N N -22.630 -10.604 10.922 7.390 -2.158 0.153 H16 9J7 44 9J7 H17 H17 H 0 1 N N N -22.045 -11.609 15.109 -5.338 1.074 3.114 H17 9J7 45 9J7 H18 H18 H 0 1 N N N -22.904 -12.560 16.367 -5.214 2.181 1.728 H18 9J7 46 9J7 H19 H19 H 0 1 N N N -16.576 -10.021 18.574 -6.401 -3.730 -1.183 H19 9J7 47 9J7 H20 H20 H 0 1 N N N -17.459 -11.135 19.672 -4.970 -3.569 -2.230 H20 9J7 48 9J7 H21 H21 H 0 1 N N N -16.124 -11.758 18.644 -4.955 -4.721 -0.873 H21 9J7 49 9J7 H22 H22 H 0 1 N N N -19.001 -15.370 11.245 0.210 3.122 -1.157 H22 9J7 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 9J7 O3 S DOUB N N 1 9J7 C3 C7 DOUB Y N 2 9J7 C3 C1 SING Y N 3 9J7 C4 S SING N N 4 9J7 C4 C1 SING N N 5 9J7 S O1 DOUB N N 6 9J7 S N2 SING N N 7 9J7 C7 C6 SING Y N 8 9J7 C1 C2 DOUB Y N 9 9J7 C6 C17 SING N N 10 9J7 C6 C5 DOUB Y N 11 9J7 C2 C5 SING Y N 12 9J7 C2 F2 SING N N 13 9J7 N2 C10 SING N N 14 9J7 C5 F1 SING N N 15 9J7 C10 C12 DOUB Y N 16 9J7 C10 C11 SING Y N 17 9J7 C12 C13 SING Y N 18 9J7 C11 C16 DOUB Y N 19 9J7 C13 C15 SING N N 20 9J7 C13 C14 DOUB Y N 21 9J7 C15 C18 SING N N 22 9J7 C16 C14 SING Y N 23 9J7 C14 N1 SING N N 24 9J7 C18 C19 SING N N 25 9J7 C19 N1 SING N N 26 9J7 C19 O2 DOUB N N 27 9J7 N1 C9 SING N N 28 9J7 C8 C9 SING N N 29 9J7 C8 C20 SING N N 30 9J7 C3 H1 SING N N 31 9J7 C4 H2 SING N N 32 9J7 C4 H3 SING N N 33 9J7 C7 H4 SING N N 34 9J7 C8 H5 SING N N 35 9J7 C8 H6 SING N N 36 9J7 C9 H7 SING N N 37 9J7 C9 H8 SING N N 38 9J7 C11 H9 SING N N 39 9J7 C12 H10 SING N N 40 9J7 C15 H11 SING N N 41 9J7 C15 H12 SING N N 42 9J7 C16 H13 SING N N 43 9J7 C17 H14 SING N N 44 9J7 C17 H15 SING N N 45 9J7 C17 H16 SING N N 46 9J7 C18 H17 SING N N 47 9J7 C18 H18 SING N N 48 9J7 C20 H19 SING N N 49 9J7 C20 H20 SING N N 50 9J7 C20 H21 SING N N 51 9J7 N2 H22 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 9J7 SMILES ACDLabs 12.01 "c1(c(c(F)c(C)cc1)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O" 9J7 InChI InChI 1.03 "InChI=1S/C20H22F2N2O3S/c1-3-10-24-17-8-7-16(11-14(17)6-9-18(24)25)23-28(26,27)12-15-5-4-13(2)19(21)20(15)22/h4-5,7-8,11,23H,3,6,9-10,12H2,1-2H3" 9J7 InChIKey InChI 1.03 ALRQVTHBKYJOCS-UHFFFAOYSA-N 9J7 SMILES_CANONICAL CACTVS 3.385 "CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(F)c3F)ccc12" 9J7 SMILES CACTVS 3.385 "CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(F)c3F)ccc12" 9J7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3F)F)C" 9J7 SMILES "OpenEye OEToolkits" 2.0.6 "CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3F)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 9J7 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2,3-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide" 9J7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[2,3-bis(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 9J7 "Create component" 2017-05-15 RCSB 9J7 "Initial release" 2017-11-15 RCSB 9J7 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 9J7 _pdbx_chem_comp_synonyms.name AMF2alpha _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##