data_8UM # _chem_comp.id 8UM _chem_comp.name "5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 F N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2018-01-05 _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 461.530 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8UM _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 5UY8 _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 8UM C7 C1 C 0 1 Y N N -28.288 -26.529 -53.753 -3.212 -0.352 0.490 C7 8UM 1 8UM C6 C2 C 0 1 Y N N -29.421 -25.858 -56.219 -2.881 2.365 0.977 C6 8UM 2 8UM C1 C3 C 0 1 Y N N -29.341 -23.522 -49.403 1.182 -2.843 0.823 C1 8UM 3 8UM C5 C4 C 0 1 Y N N -30.241 -26.222 -55.142 -2.696 1.845 -0.325 C5 8UM 4 8UM C4 C5 C 0 1 Y N N -28.028 -25.859 -56.072 -3.237 1.511 2.021 C4 8UM 5 8UM C3 C6 C 0 1 Y N N -29.675 -26.541 -53.891 -2.864 0.481 -0.558 C3 8UM 6 8UM C2 C7 C 0 1 Y N N -29.644 -24.817 -49.907 -0.123 -3.177 0.528 C2 8UM 7 8UM C8 C8 C 0 1 Y N N -27.479 -26.255 -54.854 -3.400 0.165 1.775 C8 8UM 8 8UM C9 C9 C 0 1 Y N N -27.995 -23.239 -49.512 1.616 -1.702 0.242 C9 8UM 9 8UM C10 C10 C 0 1 Y N N -28.525 -25.485 -50.350 -0.756 -2.329 -0.288 C10 8UM 10 8UM C11 C11 C 0 1 N N N -30.040 -25.509 -57.494 -2.695 3.803 1.184 C11 8UM 11 8UM C12 C12 C 0 1 N N N -31.378 -25.545 -57.600 -2.347 4.580 0.146 C12 8UM 12 8UM C13 C13 C 0 1 N N N -26.010 -21.880 -49.082 4.020 -1.789 -0.067 C13 8UM 13 8UM C14 C14 C 0 1 N N N -31.719 -26.256 -55.326 -2.322 2.773 -1.398 C14 8UM 14 8UM C15 C15 C 0 1 N N N -27.365 -22.003 -49.097 2.959 -1.127 0.398 C15 8UM 15 8UM C16 C16 C 0 1 N N N -25.975 -19.582 -48.234 5.485 0.033 0.344 C16 8UM 16 8UM C17 C17 C 0 1 N N N -28.221 -20.864 -48.567 3.125 0.205 1.083 C17 8UM 17 8UM C18 C18 C 0 1 N N S -27.526 -19.517 -48.267 4.301 0.960 0.461 C18 8UM 18 8UM C19 C19 C 0 1 N N N -28.047 -18.830 -46.982 4.670 2.150 1.347 C19 8UM 19 8UM C20 C20 C 0 1 N N N -27.282 -19.003 -50.702 5.083 2.216 -1.553 C20 8UM 20 8UM C21 C21 C 0 1 N N N -27.975 -18.615 -49.428 3.907 1.461 -0.930 C21 8UM 21 8UM N22 N1 N 0 1 N N N -32.198 -25.838 -56.549 -2.167 4.081 -1.113 N22 8UM 22 8UM N23 N2 N 0 1 N N N -25.357 -20.741 -48.682 5.298 -1.265 0.042 N23 8UM 23 8UM N24 N3 N 0 1 N N N -27.622 -26.918 -52.541 -3.383 -1.721 0.261 N24 8UM 24 8UM O25 O1 O 0 1 N N N -32.452 -26.595 -54.414 -2.152 2.366 -2.533 O25 8UM 25 8UM O26 O2 O 0 1 N N N -25.316 -18.589 -47.954 6.607 0.458 0.523 O26 8UM 26 8UM O27 O3 O 0 1 N N N -29.724 -27.536 -51.081 -2.521 -1.772 -2.051 O27 8UM 27 8UM O28 O4 O 0 1 N N N -27.423 -27.871 -50.178 -2.735 -3.885 -0.733 O28 8UM 28 8UM F29 F1 F 0 1 N N N -26.145 -26.297 -54.696 -3.745 -0.663 2.785 F29 8UM 29 8UM S30 S1 S 0 1 Y N N -27.106 -24.551 -50.193 0.323 -1.014 -0.732 S30 8UM 30 8UM S31 S2 S 0 1 N N N -28.336 -27.107 -50.989 -2.421 -2.503 -0.836 S31 8UM 31 8UM H1 H1 H 0 1 N N N -30.073 -22.845 -48.987 1.806 -3.442 1.469 H1 8UM 32 8UM H2 H2 H 0 1 N N N -27.390 -25.558 -56.889 -3.380 1.902 3.018 H2 8UM 33 8UM H3 H3 H 0 1 N N N -30.307 -26.791 -53.052 -2.724 0.076 -1.550 H3 8UM 34 8UM H4 H4 H 0 1 N N N -30.641 -25.230 -49.939 -0.600 -4.061 0.928 H4 8UM 35 8UM H5 H5 H 0 1 N N N -29.431 -25.226 -58.340 -2.833 4.234 2.165 H5 8UM 36 8UM H6 H6 H 0 1 N N N -31.825 -25.333 -58.560 -2.213 5.639 0.311 H6 8UM 37 8UM H7 H7 H 0 1 N N N -25.417 -22.724 -49.402 3.881 -2.753 -0.534 H7 8UM 38 8UM H8 H8 H 0 1 N N N -29.005 -20.669 -49.313 2.214 0.790 0.963 H8 8UM 39 8UM H9 H9 H 0 1 N N N -28.683 -21.210 -47.631 3.317 0.046 2.144 H9 8UM 40 8UM H10 H10 H 0 1 N N N -27.759 -19.427 -46.104 4.952 1.792 2.338 H10 8UM 41 8UM H11 H11 H 0 1 N N N -27.609 -17.824 -46.901 5.508 2.688 0.904 H11 8UM 42 8UM H12 H12 H 0 1 N N N -29.143 -18.750 -47.028 3.814 2.819 1.433 H12 8UM 43 8UM H13 H13 H 0 1 N N N -27.618 -18.346 -51.518 4.803 2.573 -2.543 H13 8UM 44 8UM H14 H14 H 0 1 N N N -26.194 -18.901 -50.573 5.345 3.065 -0.921 H14 8UM 45 8UM H15 H15 H 0 1 N N N -27.526 -20.047 -50.949 5.940 1.548 -1.637 H15 8UM 46 8UM H16 H16 H 0 1 N N N -27.731 -17.570 -49.188 3.645 0.612 -1.562 H16 8UM 47 8UM H17 H17 H 0 1 N N N -29.062 -18.716 -49.563 3.050 2.130 -0.846 H17 8UM 48 8UM H18 H18 H 0 1 N N N -33.186 -25.746 -56.671 -1.920 4.690 -1.827 H18 8UM 49 8UM H19 H19 H 0 1 N N N -24.358 -20.747 -48.716 6.066 -1.840 -0.097 H19 8UM 50 8UM H20 H20 H 0 1 N N N -27.210 -27.806 -52.746 -4.065 -2.212 0.745 H20 8UM 51 # 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 8UM C12 C11 DOUB N N 1 8UM C12 N22 SING N N 2 8UM C11 C6 SING N N 3 8UM N22 C14 SING N N 4 8UM C6 C4 DOUB Y N 5 8UM C6 C5 SING Y N 6 8UM C4 C8 SING Y N 7 8UM C14 C5 SING N N 8 8UM C14 O25 DOUB N N 9 8UM C5 C3 DOUB Y N 10 8UM C8 F29 SING N N 11 8UM C8 C7 DOUB Y N 12 8UM C3 C7 SING Y N 13 8UM C7 N24 SING N N 14 8UM N24 S31 SING N N 15 8UM O27 S31 DOUB N N 16 8UM S31 C10 SING N N 17 8UM S31 O28 DOUB N N 18 8UM C20 C21 SING N N 19 8UM C10 S30 SING Y N 20 8UM C10 C2 DOUB Y N 21 8UM S30 C9 SING Y N 22 8UM C2 C1 SING Y N 23 8UM C9 C1 DOUB Y N 24 8UM C9 C15 SING N N 25 8UM C21 C18 SING N N 26 8UM C15 C13 DOUB N N 27 8UM C15 C17 SING N N 28 8UM C13 N23 SING N N 29 8UM N23 C16 SING N N 30 8UM C17 C18 SING N N 31 8UM C18 C16 SING N N 32 8UM C18 C19 SING N N 33 8UM C16 O26 DOUB N N 34 8UM C1 H1 SING N N 35 8UM C4 H2 SING N N 36 8UM C3 H3 SING N N 37 8UM C2 H4 SING N N 38 8UM C11 H5 SING N N 39 8UM C12 H6 SING N N 40 8UM C13 H7 SING N N 41 8UM C17 H8 SING N N 42 8UM C17 H9 SING N N 43 8UM C19 H10 SING N N 44 8UM C19 H11 SING N N 45 8UM C19 H12 SING N N 46 8UM C20 H13 SING N N 47 8UM C20 H14 SING N N 48 8UM C20 H15 SING N N 49 8UM C21 H16 SING N N 50 8UM C21 H17 SING N N 51 8UM N22 H18 SING N N 52 8UM N23 H19 SING N N 53 8UM N24 H20 SING N N 54 # 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 8UM SMILES ACDLabs 12.01 "c3(NS(c2ccc(C1=CNC(=O)C(C1)(C)CC)s2)(=O)=O)cc4c(cc3F)C=CNC4=O" 8UM InChI InChI 1.03 "InChI=1S/C21H20FN3O4S2/c1-3-21(2)10-13(11-24-20(21)27)17-4-5-18(30-17)31(28,29)25-16-9-14-12(8-15(16)22)6-7-23-19(14)26/h4-9,11,25H,3,10H2,1-2H3,(H,23,26)(H,24,27)/t21-/m0/s1" 8UM InChIKey InChI 1.03 SNANFQWFSNYTEC-NRFANRHFSA-N 8UM SMILES_CANONICAL CACTVS 3.385 "CC[C@@]1(C)CC(=CNC1=O)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F" 8UM SMILES CACTVS 3.385 "CC[C]1(C)CC(=CNC1=O)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F" 8UM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@]1(CC(=CNC1=O)c2ccc(s2)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O)C" 8UM SMILES "OpenEye OEToolkits" 2.0.6 "CCC1(CC(=CNC1=O)c2ccc(s2)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O)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 8UM "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide" 8UM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[(5~{S})-5-ethyl-5-methyl-6-oxidanylidene-1,4-dihydropyridin-3-yl]-~{N}-(6-fluoranyl-1-oxidanylidene-2~{H}-isoquinolin-7-yl)thiophene-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8UM "Create component" 2017-03-03 RCSB 8UM "Initial release" 2018-01-10 RCSB #