data_JR4 # _chem_comp.id JR4 _chem_comp.name "~{N}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 F N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-16 _chem_comp.pdbx_modified_date 2017-09-08 _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 363.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JR4 _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 5OR8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 JR4 C01 C1 C 0 1 N N N 34.442 -37.862 29.247 -5.088 2.047 -1.688 C01 JR4 1 JR4 C03 C2 C 0 1 N N N 33.998 -40.039 27.917 -4.899 1.166 0.648 C03 JR4 2 JR4 C06 C3 C 0 1 N N N 34.418 -42.344 26.778 -4.217 0.031 2.772 C06 JR4 3 JR4 C07 C4 C 0 1 Y N N 36.174 -40.930 28.034 -3.024 -0.018 0.525 C07 JR4 4 JR4 C08 C5 C 0 1 Y N N 37.348 -41.700 27.941 -1.903 -0.811 0.717 C08 JR4 5 JR4 C09 C6 C 0 1 Y N N 38.534 -41.243 28.540 -1.033 -1.038 -0.332 C09 JR4 6 JR4 C10 C7 C 0 1 Y N N 38.571 -40.002 29.222 -1.276 -0.476 -1.574 C10 JR4 7 JR4 C11 C8 C 0 1 N N N 39.876 -39.499 29.859 -0.320 -0.730 -2.711 C11 JR4 8 JR4 C12 C9 C 0 1 Y N N 37.395 -39.237 29.307 -2.390 0.315 -1.775 C12 JR4 9 JR4 C13 C10 C 0 1 Y N N 36.197 -39.700 28.724 -3.268 0.549 -0.728 C13 JR4 10 JR4 C18 C11 C 0 1 N N N 40.934 -41.884 25.877 1.982 0.022 0.627 C18 JR4 11 JR4 C19 C12 C 0 1 Y N N 41.808 -43.101 25.543 3.409 0.481 0.470 C19 JR4 12 JR4 C20 C13 C 0 1 Y N N 41.255 -44.209 24.906 4.409 -0.100 1.227 C20 JR4 13 JR4 C21 C14 C 0 1 Y N N 42.059 -45.298 24.590 5.718 0.317 1.080 C21 JR4 14 JR4 C22 C15 C 0 1 Y N N 43.411 -45.284 24.919 6.028 1.316 0.174 C22 JR4 15 JR4 C24 C16 C 0 1 Y N N 43.965 -44.183 25.562 5.026 1.897 -0.585 C24 JR4 16 JR4 C25 C17 C 0 1 Y N N 43.164 -43.092 25.875 3.717 1.479 -0.436 C25 JR4 17 JR4 F23 F1 F 0 1 N N N 44.202 -46.359 24.619 7.308 1.725 0.029 F23 JR4 18 JR4 N02 N1 N 0 1 N N N 34.839 -39.129 28.659 -4.448 1.281 -0.615 N02 JR4 19 JR4 N05 N2 N 0 1 N N N 34.809 -41.167 27.526 -4.062 0.389 1.360 N05 JR4 20 JR4 N17 N3 N 0 1 N N N 41.069 -41.501 27.270 1.718 -1.079 -0.303 N17 JR4 21 JR4 O04 O1 O 0 1 N N N 32.841 -39.876 27.689 -5.909 1.689 1.081 O04 JR4 22 JR4 O15 O2 O 0 1 N N N 40.643 -42.548 29.697 0.387 -2.421 1.283 O15 JR4 23 JR4 O16 O3 O 0 1 N N N 39.689 -43.618 27.874 0.403 -2.987 -1.152 O16 JR4 24 JR4 S14 S1 S 0 1 N N N 40.027 -42.273 28.380 0.391 -2.046 -0.088 S14 JR4 25 JR4 H1 H1 H 0 1 N N N 35.307 -37.402 29.747 -5.995 2.516 -1.309 H1 JR4 26 JR4 H2 H2 H 0 1 N N N 34.075 -37.190 28.457 -4.402 2.816 -2.044 H2 JR4 27 JR4 H3 H3 H 0 1 N N N 33.642 -38.034 29.983 -5.341 1.378 -2.510 H3 JR4 28 JR4 H4 H4 H 0 1 N N N 35.287 -43.007 26.656 -5.122 0.493 3.167 H4 JR4 29 JR4 H5 H5 H 0 1 N N N 33.624 -42.877 27.322 -4.291 -1.053 2.866 H5 JR4 30 JR4 H6 H6 H 0 1 N N N 34.045 -42.042 25.788 -3.353 0.385 3.333 H6 JR4 31 JR4 H7 H7 H 0 1 N N N 37.338 -42.641 27.410 -1.711 -1.250 1.685 H7 JR4 32 JR4 H8 H8 H 0 1 N N N 40.435 -38.900 29.126 -0.571 -1.676 -3.192 H8 JR4 33 JR4 H9 H9 H 0 1 N N N 39.640 -38.878 30.736 -0.397 0.079 -3.437 H9 JR4 34 JR4 H10 H10 H 0 1 N N N 40.487 -40.359 30.172 0.698 -0.777 -2.326 H10 JR4 35 JR4 H11 H11 H 0 1 N N N 37.409 -38.288 29.822 -2.576 0.751 -2.745 H11 JR4 36 JR4 H12 H12 H 0 1 N N N 41.240 -41.039 25.242 1.821 -0.320 1.649 H12 JR4 37 JR4 H13 H13 H 0 1 N N N 39.882 -42.133 25.675 1.308 0.850 0.410 H13 JR4 38 JR4 H14 H14 H 0 1 N N N 40.204 -44.222 24.658 4.166 -0.879 1.935 H14 JR4 39 JR4 H15 H15 H 0 1 N N N 41.634 -46.155 24.089 6.499 -0.137 1.673 H15 JR4 40 JR4 H16 H16 H 0 1 N N N 45.014 -44.176 25.817 5.267 2.677 -1.292 H16 JR4 41 JR4 H17 H17 H 0 1 N N N 43.591 -42.236 26.376 2.936 1.929 -1.030 H17 JR4 42 JR4 H18 H18 H 0 1 N N N 42.009 -41.698 27.549 2.321 -1.241 -1.046 H18 JR4 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 JR4 C21 C20 DOUB Y N 1 JR4 C21 C22 SING Y N 2 JR4 F23 C22 SING N N 3 JR4 C20 C19 SING Y N 4 JR4 C22 C24 DOUB Y N 5 JR4 C19 C25 DOUB Y N 6 JR4 C19 C18 SING N N 7 JR4 C24 C25 SING Y N 8 JR4 C18 N17 SING N N 9 JR4 C06 N05 SING N N 10 JR4 N17 S14 SING N N 11 JR4 N05 C03 SING N N 12 JR4 N05 C07 SING N N 13 JR4 O04 C03 DOUB N N 14 JR4 O16 S14 DOUB N N 15 JR4 C03 N02 SING N N 16 JR4 C08 C07 DOUB Y N 17 JR4 C08 C09 SING Y N 18 JR4 C07 C13 SING Y N 19 JR4 S14 C09 SING N N 20 JR4 S14 O15 DOUB N N 21 JR4 C09 C10 DOUB Y N 22 JR4 N02 C13 SING N N 23 JR4 N02 C01 SING N N 24 JR4 C13 C12 DOUB Y N 25 JR4 C10 C12 SING Y N 26 JR4 C10 C11 SING N N 27 JR4 C01 H1 SING N N 28 JR4 C01 H2 SING N N 29 JR4 C01 H3 SING N N 30 JR4 C06 H4 SING N N 31 JR4 C06 H5 SING N N 32 JR4 C06 H6 SING N N 33 JR4 C08 H7 SING N N 34 JR4 C11 H8 SING N N 35 JR4 C11 H9 SING N N 36 JR4 C11 H10 SING N N 37 JR4 C12 H11 SING N N 38 JR4 C18 H12 SING N N 39 JR4 C18 H13 SING N N 40 JR4 C20 H14 SING N N 41 JR4 C21 H15 SING N N 42 JR4 C24 H16 SING N N 43 JR4 C25 H17 SING N N 44 JR4 N17 H18 SING N N 45 # 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 JR4 InChI InChI 1.03 "InChI=1S/C17H18FN3O3S/c1-11-8-14-15(21(3)17(22)20(14)2)9-16(11)25(23,24)19-10-12-4-6-13(18)7-5-12/h4-9,19H,10H2,1-3H3" JR4 InChIKey InChI 1.03 HJRSXSGULYKETP-UHFFFAOYSA-N JR4 SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(C)c2cc(c(C)cc12)[S](=O)(=O)NCc3ccc(F)cc3" JR4 SMILES CACTVS 3.385 "CN1C(=O)N(C)c2cc(c(C)cc12)[S](=O)(=O)NCc3ccc(F)cc3" JR4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1S(=O)(=O)NCc3ccc(cc3)F)N(C(=O)N2C)C" JR4 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1S(=O)(=O)NCc3ccc(cc3)F)N(C(=O)N2C)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 JR4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-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 JR4 "Create component" 2017-08-16 EBI JR4 "Initial release" 2017-09-13 RCSB #