data_EI8 # _chem_comp.id EI8 _chem_comp.name "3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H16 F N3 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-14 _chem_comp.pdbx_modified_date 2019-10-11 _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 497.519 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EI8 _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 6U06 _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 EI8 C1 C1 C 0 1 N N N 0.149 -0.166 -19.106 4.802 4.814 -0.008 C1 EI8 1 EI8 C10 C2 C 0 1 Y N N -0.762 4.434 -26.175 2.609 -3.092 1.150 C10 EI8 2 EI8 C11 C3 C 0 1 N N N -0.107 5.548 -26.687 3.418 -4.275 1.452 C11 EI8 3 EI8 C12 C4 C 0 1 N N N 1.278 5.552 -26.825 4.416 -4.622 0.624 C12 EI8 4 EI8 C13 C5 C 0 1 N N N 1.446 3.378 -25.965 4.019 -2.811 -0.864 C13 EI8 5 EI8 C14 C6 C 0 1 Y N N -0.026 3.322 -25.798 2.909 -2.355 -0.019 C14 EI8 6 EI8 C15 C7 C 0 1 Y N N -0.646 2.189 -25.278 2.155 -1.228 -0.339 C15 EI8 7 EI8 C16 C8 C 0 1 Y N N -4.481 0.294 -26.145 -2.063 -0.470 -0.887 C16 EI8 8 EI8 C17 C9 C 0 1 Y N N -5.652 -0.025 -25.478 -3.139 0.268 -0.430 C17 EI8 9 EI8 C18 C10 C 0 1 Y N N -6.870 0.328 -26.032 -4.345 -0.356 -0.171 C18 EI8 10 EI8 C19 C11 C 0 1 Y N N -6.932 1.001 -27.242 -4.476 -1.717 -0.370 C19 EI8 11 EI8 C2 C12 C 0 1 Y N N -0.634 0.120 -20.083 3.684 3.962 0.266 C2 EI8 12 EI8 C20 C13 C 0 1 Y N N -5.757 1.331 -27.902 -3.401 -2.456 -0.828 C20 EI8 13 EI8 C21 C14 C 0 1 Y N N -4.530 0.982 -27.351 -2.196 -1.831 -1.093 C21 EI8 14 EI8 C22 C15 C 0 1 Y N N -2.599 1.244 -20.902 2.720 2.111 1.454 C22 EI8 15 EI8 C23 C16 C 0 1 Y N N -1.754 0.911 -19.849 3.801 2.927 1.195 C23 EI8 16 EI8 C3 C17 C 0 1 Y N N -0.349 -0.324 -21.370 2.469 4.167 -0.392 C3 EI8 17 EI8 C4 C18 C 0 1 Y N N -1.193 0.012 -22.420 1.394 3.346 -0.119 C4 EI8 18 EI8 C5 C19 C 0 1 Y N N -2.315 0.800 -22.186 1.518 2.322 0.803 C5 EI8 19 EI8 C6 C20 C 0 1 N N N -3.280 1.197 -23.278 0.339 1.430 1.095 C6 EI8 20 EI8 C7 C21 C 0 1 Y N N -2.030 2.190 -25.145 1.119 -0.846 0.497 C7 EI8 21 EI8 C8 C22 C 0 1 Y N N -2.766 3.307 -25.522 0.829 -1.579 1.648 C8 EI8 22 EI8 C9 C23 C 0 1 Y N N -2.140 4.431 -26.037 1.559 -2.686 1.975 C9 EI8 23 EI8 N1 N1 N 0 1 N N N 0.849 -0.502 -18.251 5.689 5.490 -0.225 N1 EI8 24 EI8 N2 N2 N 0 1 N N N -2.749 1.107 -24.629 0.357 0.283 0.184 N2 EI8 25 EI8 N3 N3 N 0 1 N N N 2.021 4.492 -26.472 4.713 -3.909 -0.503 N3 EI8 26 EI8 O1 O1 O 0 1 N N N 2.140 2.396 -25.640 4.311 -2.205 -1.879 O1 EI8 27 EI8 O2 O2 O 0 1 N N N -2.080 -0.328 -26.492 0.161 -0.500 -2.148 O2 EI8 28 EI8 O3 O3 O 0 1 N N N -3.238 -1.260 -24.665 -0.825 1.692 -1.462 O3 EI8 29 EI8 O4 O4 O 0 1 N N N -8.086 0.326 -23.879 -5.203 1.472 1.396 O4 EI8 30 EI8 O5 O5 O 0 1 N N N -9.349 0.556 -25.862 -6.421 1.025 -0.740 O5 EI8 31 EI8 S1 S1 S 0 1 N N N -3.086 -0.095 -25.492 -0.526 0.324 -1.216 S1 EI8 32 EI8 S2 S2 S 0 1 N N N -8.199 -0.060 -25.259 -5.716 0.585 0.412 S2 EI8 33 EI8 H1 H1 H 0 1 N N N -0.677 6.417 -26.980 3.213 -4.863 2.335 H1 EI8 34 EI8 H3 H3 H 0 1 N N N 1.766 6.428 -27.225 5.005 -5.496 0.858 H3 EI8 35 EI8 H4 H4 H 0 1 N N N -0.064 1.328 -24.984 2.376 -0.658 -1.229 H4 EI8 36 EI8 H5 H5 H 0 1 N N N -5.615 -0.545 -24.532 -3.036 1.331 -0.274 H5 EI8 37 EI8 H6 H6 H 0 1 N N N -7.888 1.267 -27.668 -5.418 -2.205 -0.168 H6 EI8 38 EI8 H7 H7 H 0 1 N N N -5.796 1.859 -28.843 -3.504 -3.519 -0.988 H7 EI8 39 EI8 H8 H8 H 0 1 N N N -3.615 1.246 -27.860 -1.356 -2.408 -1.450 H8 EI8 40 EI8 H9 H9 H 0 1 N N N -3.476 1.848 -20.721 2.810 1.309 2.172 H9 EI8 41 EI8 H10 H10 H 0 1 N N N -1.967 1.266 -18.851 4.737 2.766 1.710 H10 EI8 42 EI8 H11 H11 H 0 1 N N N 0.527 -0.929 -21.552 2.371 4.966 -1.112 H11 EI8 43 EI8 H12 H12 H 0 1 N N N -0.978 -0.339 -23.419 0.452 3.506 -0.623 H12 EI8 44 EI8 H13 H13 H 0 1 N N N -3.587 2.238 -23.100 0.397 1.077 2.125 H13 EI8 45 EI8 H14 H14 H 0 1 N N N -4.159 0.539 -23.212 -0.585 1.991 0.956 H14 EI8 46 EI8 H15 H15 H 0 1 N N N -3.840 3.299 -25.412 0.018 -1.266 2.289 H15 EI8 47 EI8 H16 H16 H 0 1 N N N -2.720 5.295 -26.327 1.325 -3.245 2.869 H16 EI8 48 EI8 F1 F1 F 0 1 N N N -8.401 -1.629 -25.309 -6.697 -0.432 1.184 F1 EI8 49 EI8 H2 H2 H 0 1 N N N 3.014 4.526 -26.585 5.446 -4.206 -1.065 H2 EI8 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 EI8 C20 C21 DOUB Y N 1 EI8 C20 C19 SING Y N 2 EI8 C21 C16 SING Y N 3 EI8 C19 C18 DOUB Y N 4 EI8 C12 C11 DOUB N N 5 EI8 C12 N3 SING N N 6 EI8 C11 C10 SING N N 7 EI8 O2 S1 DOUB N N 8 EI8 N3 C13 SING N N 9 EI8 C10 C9 DOUB Y N 10 EI8 C10 C14 SING Y N 11 EI8 C16 S1 SING N N 12 EI8 C16 C17 DOUB Y N 13 EI8 C9 C8 SING Y N 14 EI8 C18 C17 SING Y N 15 EI8 C18 S2 SING N N 16 EI8 C13 C14 SING N N 17 EI8 C13 O1 DOUB N N 18 EI8 O5 S2 DOUB N N 19 EI8 C14 C15 DOUB Y N 20 EI8 C8 C7 DOUB Y N 21 EI8 S1 O3 DOUB N N 22 EI8 S1 N2 SING N N 23 EI8 C15 C7 SING Y N 24 EI8 S2 O4 DOUB N N 25 EI8 C7 N2 SING N N 26 EI8 N2 C6 SING N N 27 EI8 C6 C5 SING N N 28 EI8 C4 C5 DOUB Y N 29 EI8 C4 C3 SING Y N 30 EI8 C5 C22 SING Y N 31 EI8 C3 C2 DOUB Y N 32 EI8 C22 C23 DOUB Y N 33 EI8 C2 C23 SING Y N 34 EI8 C2 C1 SING N N 35 EI8 C1 N1 TRIP N N 36 EI8 C11 H1 SING N N 37 EI8 C12 H3 SING N N 38 EI8 C15 H4 SING N N 39 EI8 C17 H5 SING N N 40 EI8 C19 H6 SING N N 41 EI8 C20 H7 SING N N 42 EI8 C21 H8 SING N N 43 EI8 C22 H9 SING N N 44 EI8 C23 H10 SING N N 45 EI8 C3 H11 SING N N 46 EI8 C4 H12 SING N N 47 EI8 C6 H13 SING N N 48 EI8 C6 H14 SING N N 49 EI8 C8 H15 SING N N 50 EI8 C9 H16 SING N N 51 EI8 S2 F1 SING N N 52 EI8 N3 H2 SING N N 53 # # 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 EI8 SMILES ACDLabs 12.01 "C(#N)c1ccc(cc1)CN(c2cc3c(cc2)C=CNC3=O)S(c4cc(S(=O)(=O)F)ccc4)(=O)=O" EI8 InChI InChI 1.03 "InChI=1S/C23H16FN3O5S2/c24-33(29,30)20-2-1-3-21(13-20)34(31,32)27(15-17-6-4-16(14-25)5-7-17)19-9-8-18-10-11-26-23(28)22(18)12-19/h1-13H,15H2,(H,26,28)" EI8 InChIKey InChI 1.03 VDEDGNULGMBOAN-UHFFFAOYSA-N EI8 SMILES_CANONICAL CACTVS 3.385 "F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4C=CNC(=O)c4c3" EI8 SMILES CACTVS 3.385 "F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4C=CNC(=O)c4c3" EI8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4c(c3)C(=O)NC=C4" EI8 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4c(c3)C(=O)NC=C4" # # 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 EI8 "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride" EI8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(4-cyanophenyl)methyl-(1-oxidanylidene-2~{H}-isoquinolin-7-yl)sulfamoyl]benzenesulfonyl fluoride" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EI8 "Create component" 2019-08-14 RCSB EI8 "Initial release" 2019-10-16 RCSB ##