data_EI9 # _chem_comp.id EI9 _chem_comp.name "3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 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 2019-08-20 _chem_comp.pdbx_modified_date 2019-10-18 _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 473.497 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EI9 _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 6U09 _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 EI9 C1 C1 C 0 1 N N N -2.780 -4.816 25.301 3.069 3.134 1.355 C1 EI9 1 EI9 C10 C2 C 0 1 Y N N -0.455 -1.196 20.030 2.749 -2.886 1.341 C10 EI9 2 EI9 C11 C3 C 0 1 Y N N 0.296 -2.164 19.374 3.510 -4.033 1.219 C11 EI9 3 EI9 C12 C4 C 0 1 Y N N 0.910 -3.104 21.425 1.742 -5.185 0.294 C12 EI9 4 EI9 C13 C5 C 0 1 Y N N 0.170 -2.153 22.120 0.922 -4.076 0.380 C13 EI9 5 EI9 C14 C6 C 0 1 Y N N -1.501 1.620 25.152 -1.650 0.201 -1.172 C14 EI9 6 EI9 C15 C7 C 0 1 Y N N -2.392 1.390 26.193 -1.495 1.438 -1.769 C15 EI9 7 EI9 C16 C8 C 0 1 Y N N -3.117 2.438 26.749 -2.458 2.414 -1.597 C16 EI9 8 EI9 C17 C9 C 0 1 Y N N -2.953 3.725 26.255 -3.577 2.154 -0.828 C17 EI9 9 EI9 C18 C10 C 0 1 Y N N -2.064 3.973 25.214 -3.732 0.917 -0.230 C18 EI9 10 EI9 C19 C11 C 0 1 Y N N -1.340 2.916 24.658 -2.768 -0.059 -0.402 C19 EI9 11 EI9 C2 C12 C 0 1 N N N -5.031 -5.316 25.608 4.995 3.822 0.144 C2 EI9 12 EI9 C20 C13 C 0 1 Y N N -2.156 -2.563 24.415 1.846 1.093 0.582 C20 EI9 13 EI9 C21 C14 C 0 1 Y N N -3.141 -3.463 24.807 2.893 2.001 0.439 C21 EI9 14 EI9 C3 C15 C 0 1 N N N -5.425 -4.059 25.152 4.912 2.811 -0.735 C3 EI9 15 EI9 C4 C16 C 0 1 Y N N -4.480 -3.123 24.748 3.823 1.839 -0.614 C4 EI9 16 EI9 C5 C17 C 0 1 Y N N -4.849 -1.865 24.288 3.684 0.773 -1.503 C5 EI9 17 EI9 C6 C18 C 0 1 Y N N -3.869 -0.958 23.893 2.652 -0.108 -1.350 C6 EI9 18 EI9 C7 C19 C 0 1 Y N N -2.520 -1.300 23.956 1.730 0.044 -0.314 C7 EI9 19 EI9 C8 C20 C 0 1 N N N -1.355 -0.113 22.114 0.564 -1.674 1.040 C8 EI9 20 EI9 C9 C21 C 0 1 Y N N -0.530 -1.181 21.416 1.429 -2.902 0.918 C9 EI9 21 EI9 N1 N1 N 0 1 N N N -3.740 -5.668 25.673 4.099 3.982 1.164 N1 EI9 22 EI9 N2 N2 N 0 1 N N N -1.544 -0.372 23.540 0.682 -0.870 -0.179 N2 EI9 23 EI9 N3 N3 N 0 1 Y N N 0.955 -3.088 20.084 2.993 -5.134 0.707 N3 EI9 24 EI9 O1 O1 O 0 1 N N N -1.579 -5.147 25.372 2.290 3.309 2.275 O1 EI9 25 EI9 O2 O2 O 0 1 N N N -0.257 -0.482 25.597 -1.074 -2.290 -1.173 O2 EI9 26 EI9 O3 O3 O 0 1 N N N 0.483 0.892 23.859 0.252 -0.729 -2.605 O3 EI9 27 EI9 O4 O4 O 0 1 N N N -2.808 6.351 25.382 -5.373 1.740 1.550 O4 EI9 28 EI9 O5 O5 O 0 1 N N N -2.195 5.528 23.267 -6.138 0.057 -0.132 O5 EI9 29 EI9 S1 S1 S 0 1 N N N -0.680 0.392 24.536 -0.426 -1.046 -1.397 S1 EI9 30 EI9 S2 S2 S 0 1 N N N -1.918 5.475 24.674 -5.157 0.585 0.750 S2 EI9 31 EI9 H1 H1 H 0 1 N N N -0.985 -0.449 19.457 3.176 -1.989 1.765 H1 EI9 32 EI9 H2 H2 H 0 1 N N N 0.348 -2.171 18.295 4.539 -4.029 1.545 H2 EI9 33 EI9 H3 H3 H 0 1 N N N 1.453 -3.862 21.970 1.355 -6.103 -0.123 H3 EI9 34 EI9 H4 H4 H 0 1 N N N 0.140 -2.170 23.199 -0.099 -4.122 0.033 H4 EI9 35 EI9 H5 H5 H 0 1 N N N -2.523 0.388 26.574 -0.621 1.642 -2.370 H5 EI9 36 EI9 H6 H6 H 0 1 N N N -3.804 2.252 27.561 -2.337 3.381 -2.064 H6 EI9 37 EI9 H7 H7 H 0 1 N N N -3.520 4.539 26.682 -4.329 2.917 -0.693 H7 EI9 38 EI9 H8 H8 H 0 1 N N N -0.654 3.101 23.844 -2.890 -1.026 0.064 H8 EI9 39 EI9 H9 H9 H 0 1 N N N -5.786 -6.024 25.917 5.800 4.535 0.043 H9 EI9 40 EI9 H10 H10 H 0 1 N N N -1.114 -2.842 24.466 1.130 1.207 1.383 H10 EI9 41 EI9 H11 H11 H 0 1 N N N -6.475 -3.810 25.112 5.639 2.718 -1.528 H11 EI9 42 EI9 H13 H13 H 0 1 N N N -5.893 -1.591 24.237 4.391 0.645 -2.310 H13 EI9 43 EI9 H14 H14 H 0 1 N N N -4.157 0.019 23.535 2.546 -0.932 -2.041 H14 EI9 44 EI9 H15 H15 H 0 1 N N N -0.844 0.854 21.999 -0.475 -1.973 1.179 H15 EI9 45 EI9 H16 H16 H 0 1 N N N -2.343 -0.065 21.633 0.890 -1.084 1.897 H16 EI9 46 EI9 F1 F1 F 0 1 N Y N -0.429 6.003 24.901 -4.772 -0.604 1.765 F1 EI9 47 EI9 H12 H12 H 0 1 N Y N -3.492 -6.579 26.004 4.208 4.731 1.770 H12 EI9 48 # # 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 EI9 C11 C10 DOUB Y N 1 EI9 C11 N3 SING Y N 2 EI9 C10 C9 SING Y N 3 EI9 N3 C12 DOUB Y N 4 EI9 C9 C8 SING N N 5 EI9 C9 C13 DOUB Y N 6 EI9 C12 C13 SING Y N 7 EI9 C8 N2 SING N N 8 EI9 O5 S2 DOUB N N 9 EI9 N2 C7 SING N N 10 EI9 N2 S1 SING N N 11 EI9 O3 S1 DOUB N N 12 EI9 C6 C7 DOUB Y N 13 EI9 C6 C5 SING Y N 14 EI9 C7 C20 SING Y N 15 EI9 C5 C4 DOUB Y N 16 EI9 C20 C21 DOUB Y N 17 EI9 S1 C14 SING N N 18 EI9 S1 O2 DOUB N N 19 EI9 C19 C14 DOUB Y N 20 EI9 C19 C18 SING Y N 21 EI9 S2 C18 SING N N 22 EI9 S2 O4 DOUB N N 23 EI9 C4 C21 SING Y N 24 EI9 C4 C3 SING N N 25 EI9 C21 C1 SING N N 26 EI9 C3 C2 DOUB N N 27 EI9 C14 C15 SING Y N 28 EI9 C18 C17 DOUB Y N 29 EI9 C1 O1 DOUB N N 30 EI9 C1 N1 SING N N 31 EI9 C2 N1 SING N N 32 EI9 C15 C16 DOUB Y N 33 EI9 C17 C16 SING Y N 34 EI9 C10 H1 SING N N 35 EI9 C11 H2 SING N N 36 EI9 C12 H3 SING N N 37 EI9 C13 H4 SING N N 38 EI9 C15 H5 SING N N 39 EI9 C16 H6 SING N N 40 EI9 C17 H7 SING N N 41 EI9 C19 H8 SING N N 42 EI9 C2 H9 SING N N 43 EI9 C20 H10 SING N N 44 EI9 C3 H11 SING N N 45 EI9 C5 H13 SING N N 46 EI9 C6 H14 SING N N 47 EI9 C8 H15 SING N N 48 EI9 C8 H16 SING N N 49 EI9 S2 F1 SING N N 50 EI9 N1 H12 SING N N 51 # # 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 EI9 SMILES ACDLabs 12.01 "C1(=O)NC=Cc2c1cc(cc2)N(Cc3ccncc3)S(c4cccc(c4)S(=O)(=O)F)(=O)=O" EI9 InChI InChI 1.03 "InChI=1S/C21H16FN3O5S2/c22-31(27,28)18-2-1-3-19(13-18)32(29,30)25(14-15-6-9-23-10-7-15)17-5-4-16-8-11-24-21(26)20(16)12-17/h1-13H,14H2,(H,24,26)" EI9 InChIKey InChI 1.03 YZXHBGDGBOTODO-UHFFFAOYSA-N EI9 SMILES_CANONICAL CACTVS 3.385 "F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccncc2)c3ccc4C=CNC(=O)c4c3" EI9 SMILES CACTVS 3.385 "F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccncc2)c3ccc4C=CNC(=O)c4c3" EI9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccncc2)c3ccc4c(c3)C(=O)NC=C4" EI9 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccncc2)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 EI9 "SYSTEMATIC NAME" ACDLabs 12.01 "3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride" EI9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(1-oxidanylidene-2~{H}-isoquinolin-7-yl)-(pyridin-4-ylmethyl)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 EI9 "Create component" 2019-08-20 RCSB EI9 "Initial release" 2019-10-23 RCSB ##