data_K8Q # _chem_comp.id K8Q _chem_comp.name "4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 Br I N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-03 _chem_comp.pdbx_modified_date 2020-07-17 _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 541.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K8Q _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 6RLW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 K8Q C10 C1 C 0 1 N N N -23.418 13.889 35.837 -0.636 1.808 -1.428 C10 K8Q 1 K8Q C13 C2 C 0 1 N N N -22.195 11.310 35.009 -1.711 0.589 1.027 C13 K8Q 2 K8Q C17 C3 C 0 1 Y N N -23.477 13.074 39.990 3.535 0.262 0.447 C17 K8Q 3 K8Q C20 C4 C 0 1 Y N N -23.101 12.773 42.698 6.254 -0.188 0.201 C20 K8Q 4 K8Q C22 C5 C 0 1 Y N N -22.738 13.961 42.115 5.449 -0.195 -0.924 C22 K8Q 5 K8Q C24 C6 C 0 1 Y N N -19.123 12.107 35.786 -5.150 0.901 0.120 C24 K8Q 6 K8Q C26 C7 C 0 1 Y N N -18.201 11.503 38.010 -6.975 2.398 0.531 C26 K8Q 7 K8Q BR1 BR1 BR 0 0 N N N -14.983 11.907 35.198 -8.630 -1.373 0.056 BR1 K8Q 8 K8Q C02 C8 C 0 1 Y N N -16.707 11.841 36.042 -7.408 0.064 0.184 C02 K8Q 9 K8Q C03 C9 C 0 1 Y N N -17.860 12.115 35.253 -6.049 -0.163 0.024 C03 K8Q 10 K8Q N04 N1 N 0 1 N N N -17.929 12.434 33.882 -5.294 -1.306 -0.233 N04 K8Q 11 K8Q C05 C10 C 0 1 N N N -19.287 12.636 33.561 -3.996 -0.952 -0.291 C05 K8Q 12 K8Q O06 O1 O 0 1 N N N -19.661 12.933 32.468 -3.071 -1.714 -0.501 O06 K8Q 13 K8Q N07 N2 N 0 1 N N N -20.047 12.455 34.694 -3.878 0.373 -0.087 N07 K8Q 14 K8Q C08 C11 C 0 1 N N N -21.507 12.571 34.701 -2.624 1.130 -0.075 C08 K8Q 15 K8Q C09 C12 C 0 1 N N N -21.888 13.779 35.626 -1.929 0.987 -1.432 C09 K8Q 16 K8Q N11 N3 N 0 1 N N N -23.682 12.555 36.288 0.185 1.392 -0.283 N11 K8Q 17 K8Q C12 C13 C 0 1 N N N -23.700 11.572 35.225 -0.415 1.405 1.058 C12 K8Q 18 K8Q C14 C14 C 0 1 N N N -23.636 12.180 37.660 1.464 1.005 -0.460 C14 K8Q 19 K8Q O15 O2 O 0 1 N N N -23.714 11.030 37.943 1.991 1.127 -1.548 O15 K8Q 20 K8Q N16 N4 N 0 1 N N N -23.560 13.278 38.644 2.159 0.484 0.571 N16 K8Q 21 K8Q C18 C15 C 0 1 Y N N -23.860 11.840 40.633 4.346 0.269 1.574 C18 K8Q 22 K8Q C19 C16 C 0 1 Y N N -23.688 11.724 41.987 5.703 0.044 1.449 C19 K8Q 23 K8Q I21 I1 I 0 1 N N N -22.852 12.569 44.734 8.313 -0.528 0.016 I21 K8Q 24 K8Q C23 C17 C 0 1 Y N N -22.914 14.081 40.694 4.092 0.029 -0.804 C23 K8Q 25 K8Q C25 C18 C 0 1 Y N N -19.300 11.768 37.241 -5.620 2.181 0.374 C25 K8Q 26 K8Q C27 C19 C 0 1 Y N N -16.881 11.521 37.418 -7.866 1.342 0.436 C27 K8Q 27 K8Q H1 H1 H 0 1 N N N -23.676 14.640 36.598 -0.088 1.631 -2.354 H1 K8Q 28 K8Q H2 H2 H 0 1 N N N -23.947 14.120 34.901 -0.874 2.868 -1.341 H2 K8Q 29 K8Q H3 H3 H 0 1 N N N -22.063 10.609 34.172 -2.215 0.669 1.990 H3 K8Q 30 K8Q H4 H4 H 0 1 N N N -21.766 10.874 35.923 -1.477 -0.457 0.825 H4 K8Q 31 K8Q H5 H5 H 0 1 N N N -22.336 14.774 42.701 5.883 -0.376 -1.896 H5 K8Q 32 K8Q H6 H6 H 0 1 N N N -18.318 11.280 39.060 -7.340 3.394 0.728 H6 K8Q 33 K8Q H7 H7 H 0 1 N N N -17.156 12.504 33.252 -5.644 -2.203 -0.350 H7 K8Q 34 K8Q H8 H8 H 0 1 N N N -21.812 12.863 33.685 -2.836 2.183 0.114 H8 K8Q 35 K8Q H9 H9 H 0 1 N N N -21.404 13.644 36.604 -2.589 1.352 -2.219 H9 K8Q 36 K8Q H10 H10 H 0 1 N N N -21.526 14.709 35.163 -1.694 -0.062 -1.611 H10 K8Q 37 K8Q H11 H11 H 0 1 N N N -24.171 11.974 34.316 -0.637 2.432 1.349 H11 K8Q 38 K8Q H12 H12 H 0 1 N N N -24.225 10.657 35.535 0.279 0.962 1.773 H12 K8Q 39 K8Q H13 H13 H 0 1 N N N -23.570 14.219 38.306 1.705 0.262 1.399 H13 K8Q 40 K8Q H14 H14 H 0 1 N N N -24.274 11.025 40.058 3.915 0.450 2.548 H14 K8Q 41 K8Q H15 H15 H 0 1 N N N -24.004 10.828 42.501 6.333 0.049 2.325 H15 K8Q 42 K8Q H16 H16 H 0 1 N N N -22.595 14.979 40.186 3.464 0.022 -1.683 H16 K8Q 43 K8Q H17 H17 H 0 1 N N N -20.288 11.734 37.675 -4.928 3.006 0.449 H17 K8Q 44 K8Q H18 H18 H 0 1 N N N -16.019 11.289 38.026 -8.924 1.520 0.561 H18 K8Q 45 # # 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 K8Q O06 C05 DOUB N N 1 K8Q C05 N04 SING N N 2 K8Q C05 N07 SING N N 3 K8Q N04 C03 SING N N 4 K8Q N07 C08 SING N N 5 K8Q N07 C24 SING N N 6 K8Q C08 C13 SING N N 7 K8Q C08 C09 SING N N 8 K8Q C13 C12 SING N N 9 K8Q BR1 C02 SING N N 10 K8Q C12 N11 SING N N 11 K8Q C03 C24 DOUB Y N 12 K8Q C03 C02 SING Y N 13 K8Q C09 C10 SING N N 14 K8Q C24 C25 SING Y N 15 K8Q C10 N11 SING N N 16 K8Q C02 C27 DOUB Y N 17 K8Q N11 C14 SING N N 18 K8Q C25 C26 DOUB Y N 19 K8Q C27 C26 SING Y N 20 K8Q C14 O15 DOUB N N 21 K8Q C14 N16 SING N N 22 K8Q N16 C17 SING N N 23 K8Q C17 C18 DOUB Y N 24 K8Q C17 C23 SING Y N 25 K8Q C18 C19 SING Y N 26 K8Q C23 C22 DOUB Y N 27 K8Q C19 C20 DOUB Y N 28 K8Q C22 C20 SING Y N 29 K8Q C20 I21 SING N N 30 K8Q C10 H1 SING N N 31 K8Q C10 H2 SING N N 32 K8Q C13 H3 SING N N 33 K8Q C13 H4 SING N N 34 K8Q C22 H5 SING N N 35 K8Q C26 H6 SING N N 36 K8Q N04 H7 SING N N 37 K8Q C08 H8 SING N N 38 K8Q C09 H9 SING N N 39 K8Q C09 H10 SING N N 40 K8Q C12 H11 SING N N 41 K8Q C12 H12 SING N N 42 K8Q N16 H13 SING N N 43 K8Q C18 H14 SING N N 44 K8Q C19 H15 SING N N 45 K8Q C23 H16 SING N N 46 K8Q C25 H17 SING N N 47 K8Q C27 H18 SING N N 48 # # 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 K8Q InChI InChI 1.03 "InChI=1S/C19H18BrIN4O2/c20-15-2-1-3-16-17(15)23-19(27)25(16)14-8-10-24(11-9-14)18(26)22-13-6-4-12(21)5-7-13/h1-7,14H,8-11H2,(H,22,26)(H,23,27)" K8Q InChIKey InChI 1.03 FZLKVWWPFOLPKF-UHFFFAOYSA-N K8Q SMILES_CANONICAL CACTVS 3.385 "Brc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C(=O)Nc12" K8Q SMILES CACTVS 3.385 "Brc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C(=O)Nc12" K8Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)Br)NC(=O)N2C3CCN(CC3)C(=O)Nc4ccc(cc4)I" K8Q SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)Br)NC(=O)N2C3CCN(CC3)C(=O)Nc4ccc(cc4)I" # _pdbx_chem_comp_identifier.comp_id K8Q _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K8Q "Create component" 2019-05-03 PDBE K8Q "Initial release" 2020-07-22 RCSB ##