data_8US # _chem_comp.id 8US _chem_comp.name "N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 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 409.455 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8US _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 5UZ0 _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 8US C7 C1 C 0 1 Y N N -28.445 -53.593 -52.724 -2.413 -0.974 0.280 C7 8US 1 8US C6 C2 C 0 1 Y N N -29.481 -54.571 -55.147 -3.056 1.637 0.984 C6 8US 2 8US C1 C3 C 0 1 Y N N -24.628 -56.422 -50.379 2.488 -1.947 1.086 C1 8US 3 8US C5 C4 C 0 1 Y N N -28.173 -54.028 -55.102 -2.560 1.347 -0.309 C5 8US 4 8US C4 C5 C 0 1 Y N N -30.265 -54.590 -53.973 -3.230 0.606 1.908 C4 8US 5 8US C3 C6 C 0 1 Y N N -27.655 -53.553 -53.882 -2.240 0.033 -0.651 C3 8US 6 8US C2 C7 C 0 1 Y N N -24.747 -55.142 -50.985 1.408 -2.653 0.582 C2 8US 7 8US C8 C8 C 0 1 Y N N -29.769 -54.001 -52.805 -2.909 -0.687 1.555 C8 8US 8 8US C9 C9 C 0 1 Y N N -25.647 -56.643 -49.474 2.586 -0.683 0.648 C9 8US 9 8US C10 C10 C 0 1 Y N N -25.852 -54.454 -50.546 0.632 -1.970 -0.259 C10 8US 10 8US C11 C11 C 0 1 N N N -30.024 -55.047 -56.431 -3.382 3.028 1.308 C11 8US 11 8US C12 C12 C 0 1 N N N -29.239 -55.022 -57.517 -3.192 3.983 0.383 C12 8US 12 8US C13 C13 C 0 1 N N N -27.362 -53.963 -56.356 -2.391 2.456 -1.253 C13 8US 13 8US C14 C14 C 0 1 N N N -25.680 -60.008 -48.037 5.821 0.972 0.601 C14 8US 14 8US C15 C15 C 0 1 N N N -24.874 -58.917 -48.743 4.928 -0.286 0.647 C15 8US 15 8US C16 C16 C 0 1 N N N -26.898 -58.006 -47.778 3.452 1.495 0.260 C16 8US 16 8US C17 C17 C 0 1 N N R -26.454 -59.233 -46.983 4.850 2.144 0.347 C17 8US 17 8US N18 N1 N 0 1 N N N -27.944 -54.541 -57.496 -2.712 3.707 -0.866 N18 8US 18 8US N19 N2 N 0 1 N N N -25.802 -57.781 -48.715 3.582 0.223 1.017 N19 8US 19 8US N20 N3 N 0 1 N N N -28.032 -53.051 -51.474 -2.094 -2.293 -0.059 N20 8US 20 8US O21 O1 O 0 1 N N N -26.220 -53.496 -56.374 -1.966 2.249 -2.376 O21 8US 21 8US O22 O2 O 0 1 N N N -25.532 -52.403 -51.986 -1.001 -1.817 -2.220 O22 8US 22 8US O23 O3 O 0 1 N N N -26.501 -52.074 -49.704 -0.657 -4.017 -1.085 O23 8US 23 8US O24 O4 O 0 1 N N N -25.561 -58.808 -45.950 5.172 2.797 -0.882 O24 8US 24 8US F25 F1 F 0 1 N N N -30.486 -54.017 -51.688 -3.076 -1.686 2.449 F25 8US 25 8US S26 S1 S 0 1 Y N N -26.730 -55.309 -49.354 1.265 -0.342 -0.462 S26 8US 26 8US S27 S2 S 0 1 N N N -26.426 -52.830 -50.941 -0.807 -2.605 -1.053 S27 8US 27 8US H1 H1 H 0 1 N N N -23.842 -57.130 -50.598 3.194 -2.379 1.780 H1 8US 28 8US H2 H2 H 0 1 N N N -31.240 -55.055 -53.977 -3.609 0.821 2.896 H2 8US 29 8US H3 H3 H 0 1 N N N -26.651 -53.158 -53.838 -1.860 -0.195 -1.636 H3 8US 30 8US H4 H4 H 0 1 N N N -24.047 -54.754 -51.710 1.209 -3.680 0.850 H4 8US 31 8US H5 H5 H 0 1 N N N -31.039 -55.410 -56.496 -3.763 3.284 2.285 H5 8US 32 8US H6 H6 H 0 1 N N N -29.636 -55.394 -58.450 -3.431 5.005 0.635 H6 8US 33 8US H7 H7 H 0 1 N N N -26.362 -60.512 -48.738 6.335 1.106 1.553 H7 8US 34 8US H8 H8 H 0 1 N N N -25.016 -60.752 -47.573 6.544 0.896 -0.211 H8 8US 35 8US H9 H9 H 0 1 N N N -24.629 -59.207 -49.775 4.897 -0.766 -0.332 H9 8US 36 8US H10 H10 H 0 1 N N N -23.947 -58.689 -48.196 5.291 -0.984 1.401 H10 8US 37 8US H11 H11 H 0 1 N N N -27.032 -57.138 -47.116 2.705 2.138 0.724 H11 8US 38 8US H12 H12 H 0 1 N N N -27.837 -58.206 -48.315 3.189 1.296 -0.779 H12 8US 39 8US H13 H13 H 0 1 N N N -27.314 -59.805 -46.605 4.888 2.852 1.174 H13 8US 40 8US H14 H14 H 0 1 N N N -27.396 -54.607 -58.330 -2.598 4.436 -1.496 H14 8US 41 8US H15 H15 H 0 1 N N N -28.445 -52.141 -51.437 -2.627 -3.026 0.288 H15 8US 42 8US H16 H16 H 0 1 N N N -26.045 -58.324 -45.292 6.057 3.185 -0.902 H16 8US 43 # 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 8US C12 N18 SING N N 1 8US C12 C11 DOUB N N 2 8US N18 C13 SING N N 3 8US C11 C6 SING N N 4 8US O21 C13 DOUB N N 5 8US C13 C5 SING N N 6 8US C6 C5 DOUB Y N 7 8US C6 C4 SING Y N 8 8US C5 C3 SING Y N 9 8US C4 C8 DOUB Y N 10 8US C3 C7 DOUB Y N 11 8US C8 C7 SING Y N 12 8US C8 F25 SING N N 13 8US C7 N20 SING N N 14 8US O22 S27 DOUB N N 15 8US N20 S27 SING N N 16 8US C2 C10 DOUB Y N 17 8US C2 C1 SING Y N 18 8US S27 C10 SING N N 19 8US S27 O23 DOUB N N 20 8US C10 S26 SING Y N 21 8US C1 C9 DOUB Y N 22 8US C9 S26 SING Y N 23 8US C9 N19 SING N N 24 8US C15 N19 SING N N 25 8US C15 C14 SING N N 26 8US N19 C16 SING N N 27 8US C14 C17 SING N N 28 8US C16 C17 SING N N 29 8US C17 O24 SING N N 30 8US C1 H1 SING N N 31 8US C4 H2 SING N N 32 8US C3 H3 SING N N 33 8US C2 H4 SING N N 34 8US C11 H5 SING N N 35 8US C12 H6 SING N N 36 8US C14 H7 SING N N 37 8US C14 H8 SING N N 38 8US C15 H9 SING N N 39 8US C15 H10 SING N N 40 8US C16 H11 SING N N 41 8US C16 H12 SING N N 42 8US C17 H13 SING N N 43 8US N18 H14 SING N N 44 8US N20 H15 SING N N 45 8US O24 H16 SING N N 46 # 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 8US SMILES ACDLabs 12.01 "c3(NS(c1ccc(s1)N2CCC(C2)O)(=O)=O)cc4c(cc3F)C=CNC4=O" 8US InChI InChI 1.03 "InChI=1S/C17H16FN3O4S2/c18-13-7-10-3-5-19-17(23)12(10)8-14(13)20-27(24,25)16-2-1-15(26-16)21-6-4-11(22)9-21/h1-3,5,7-8,11,20,22H,4,6,9H2,(H,19,23)/t11-/m1/s1" 8US InChIKey InChI 1.03 DSUZLJDXUJUTGI-LLVKDONJSA-N 8US SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1CCN(C1)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F" 8US SMILES CACTVS 3.385 "O[CH]1CCN(C1)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F" 8US SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(sc1N2CC[C@H](C2)O)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O" 8US SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(sc1N2CCC(C2)O)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O" # 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 8US "SYSTEMATIC NAME" ACDLabs 12.01 "N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide" 8US "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(6-fluoranyl-1-oxidanylidene-2~{H}-isoquinolin-7-yl)-5-[(3~{R})-3-oxidanylpyrrolidin-1-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 8US "Create component" 2017-03-03 RCSB 8US "Initial release" 2018-01-10 RCSB #