data_HKN # _chem_comp.id HKN _chem_comp.name "~{N}-[5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-pyridin-3-yl]-2-methyl-1-(phenylmethyl)imidazole-4-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-12 _chem_comp.pdbx_modified_date 2018-12-21 _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 440.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HKN _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 6Q74 _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 HKN N1 N1 N 0 1 N N N -10.481 -30.772 20.960 -1.065 2.137 1.386 N1 HKN 1 HKN N3 N2 N 0 1 Y N N -10.673 -33.802 21.863 1.426 1.294 -0.357 N3 HKN 2 HKN C4 C1 C 0 1 Y N N -9.131 -30.203 22.939 -2.494 0.362 0.578 C4 HKN 3 HKN C5 C2 C 0 1 Y N N -10.364 -30.324 22.305 -1.988 1.647 0.455 C5 HKN 4 HKN C6 C3 C 0 1 Y N N -9.500 -33.258 21.416 1.120 0.591 0.743 C6 HKN 5 HKN C7 C4 C 0 1 Y N N -8.401 -33.920 21.864 1.763 -0.590 0.675 C7 HKN 6 HKN C8 C5 C 0 1 N N N -8.103 -35.882 23.401 3.324 -1.669 -0.998 C8 HKN 7 HKN C10 C6 C 0 1 Y N N -5.702 -36.326 22.766 5.237 -1.893 0.600 C10 HKN 8 HKN C13 C7 C 0 1 Y N N -4.798 -34.271 24.383 6.892 -0.437 -1.069 C13 HKN 9 HKN C15 C8 C 0 1 Y N N -10.288 -34.820 22.595 2.235 0.594 -1.104 C15 HKN 10 HKN C17 C9 C 0 1 N N N -7.744 -29.511 24.923 -3.983 -1.446 -0.297 C17 HKN 11 HKN C20 C10 C 0 1 N N N -6.480 -28.711 26.899 -3.988 -3.849 -0.910 C20 HKN 12 HKN C21 C11 C 0 1 N N N -7.548 -28.353 25.916 -3.664 -2.431 -1.388 C21 HKN 13 HKN O2 O1 O 0 1 N N N -8.174 -31.306 20.293 0.859 1.916 2.915 O2 HKN 14 HKN S S1 S 0 1 N N N -9.488 -31.870 20.296 0.061 1.120 2.049 S HKN 15 HKN O1 O2 O 0 1 N N N -10.076 -32.295 19.067 -0.646 -0.033 2.484 O1 HKN 16 HKN C3 C12 C 0 1 Y N N -9.064 -29.622 24.202 -3.417 -0.083 -0.379 C3 HKN 17 HKN O3 O3 O 0 1 N N N -5.294 -29.092 26.198 -5.297 -3.843 -0.328 O3 HKN 18 HKN C19 C13 C 0 1 N N N -5.458 -30.342 25.535 -5.369 -3.114 0.895 C19 HKN 19 HKN C18 C14 C 0 1 N N N -6.723 -30.421 24.744 -4.752 -1.754 0.726 C18 HKN 20 HKN C2 C15 C 0 1 Y N N -10.254 -29.172 24.766 -3.793 0.777 -1.408 C2 HKN 21 HKN N N3 N 0 1 Y N N -11.461 -29.294 24.190 -3.293 1.995 -1.486 N HKN 22 HKN C1 C16 C 0 1 Y N N -11.526 -29.876 23.005 -2.413 2.446 -0.609 C1 HKN 23 HKN O O4 O 0 1 N N N -12.711 -30.146 22.414 -1.923 3.705 -0.738 O HKN 24 HKN C C17 C 0 1 N N N -13.874 -29.492 22.910 -2.395 4.474 -1.846 C HKN 25 HKN C16 C18 C 0 1 N N N -11.193 -35.754 23.316 2.810 1.032 -2.427 C16 HKN 26 HKN N2 N4 N 0 1 Y N N -8.912 -34.923 22.632 2.470 -0.589 -0.496 N2 HKN 27 HKN C9 C19 C 0 1 Y N N -6.631 -35.540 23.445 4.753 -1.406 -0.600 C9 HKN 28 HKN C14 C20 C 0 1 Y N N -6.161 -34.495 24.240 5.580 -0.678 -1.435 C14 HKN 29 HKN C12 C21 C 0 1 Y N N -3.887 -35.085 23.732 7.376 -0.924 0.130 C12 HKN 30 HKN C11 C22 C 0 1 Y N N -4.339 -36.102 22.913 6.549 -1.652 0.965 C11 HKN 31 HKN H1 H1 H 0 1 N N N -10.404 -29.953 20.391 -1.082 3.073 1.639 H1 HKN 32 HKN H2 H2 H 0 1 N N N -8.233 -30.557 22.455 -2.182 -0.282 1.387 H2 HKN 33 HKN H3 H3 H 0 1 N N N -7.363 -33.702 21.659 1.728 -1.385 1.405 H3 HKN 34 HKN H4 H4 H 0 1 N N N -8.484 -35.909 24.433 2.997 -2.618 -0.572 H4 HKN 35 HKN H5 H5 H 0 1 N N N -8.215 -36.876 22.943 3.252 -1.714 -2.085 H5 HKN 36 HKN H6 H6 H 0 1 N N N -6.046 -37.119 22.118 4.590 -2.458 1.254 H6 HKN 37 HKN H7 H7 H 0 1 N N N -4.448 -33.460 25.004 7.538 0.132 -1.721 H7 HKN 38 HKN H8 H8 H 0 1 N N N -6.265 -27.842 27.539 -3.967 -4.535 -1.757 H8 HKN 39 HKN H9 H9 H 0 1 N N N -6.822 -29.550 27.523 -3.254 -4.162 -0.167 H9 HKN 40 HKN H10 H10 H 0 1 N N N -7.252 -27.447 25.368 -4.260 -2.200 -2.271 H10 HKN 41 HKN H11 H11 H 0 1 N N N -8.491 -28.166 26.451 -2.605 -2.365 -1.639 H11 HKN 42 HKN H12 H12 H 0 1 N N N -5.466 -31.141 26.291 -6.413 -3.010 1.193 H12 HKN 43 HKN H13 H13 H 0 1 N N N -4.608 -30.491 24.853 -4.824 -3.652 1.670 H13 HKN 44 HKN H14 H14 H 0 1 N N N -6.841 -31.209 24.015 -4.947 -0.999 1.474 H14 HKN 45 HKN H15 H15 H 0 1 N N N -10.203 -28.692 25.732 -4.503 0.444 -2.150 H15 HKN 46 HKN H16 H16 H 0 1 N N N -14.752 -29.814 22.330 -1.926 5.458 -1.831 H16 HKN 47 HKN H17 H17 H 0 1 N N N -14.018 -29.754 23.969 -2.141 3.965 -2.776 H17 HKN 48 HKN H18 H18 H 0 1 N N N -13.751 -28.403 22.815 -3.477 4.586 -1.777 H18 HKN 49 HKN H19 H19 H 0 1 N N N -12.239 -35.460 23.141 3.754 1.549 -2.258 H19 HKN 50 HKN H20 H20 H 0 1 N N N -11.033 -36.778 22.946 2.981 0.159 -3.056 H20 HKN 51 HKN H21 H21 H 0 1 N N N -10.976 -35.715 24.394 2.110 1.705 -2.922 H21 HKN 52 HKN H22 H22 H 0 1 N N N -6.864 -33.853 24.750 5.202 -0.298 -2.372 H22 HKN 53 HKN H23 H23 H 0 1 N N N -2.827 -34.926 23.864 8.400 -0.735 0.416 H23 HKN 54 HKN H24 H24 H 0 1 N N N -3.631 -36.724 22.386 6.927 -2.032 1.903 H24 HKN 55 # 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 HKN O1 S DOUB N N 1 HKN O2 S DOUB N N 2 HKN S N1 SING N N 3 HKN S C6 SING N N 4 HKN N1 C5 SING N N 5 HKN C6 N3 SING Y N 6 HKN C6 C7 DOUB Y N 7 HKN N3 C15 DOUB Y N 8 HKN C7 N2 SING Y N 9 HKN C5 C4 DOUB Y N 10 HKN C5 C1 SING Y N 11 HKN O C SING N N 12 HKN O C1 SING N N 13 HKN C15 N2 SING Y N 14 HKN C15 C16 SING N N 15 HKN N2 C8 SING N N 16 HKN C10 C11 DOUB Y N 17 HKN C10 C9 SING Y N 18 HKN C11 C12 SING Y N 19 HKN C4 C3 SING Y N 20 HKN C1 N DOUB Y N 21 HKN C8 C9 SING N N 22 HKN C9 C14 DOUB Y N 23 HKN C12 C13 DOUB Y N 24 HKN N C2 SING Y N 25 HKN C3 C2 DOUB Y N 26 HKN C3 C17 SING N N 27 HKN C14 C13 SING Y N 28 HKN C18 C17 DOUB N N 29 HKN C18 C19 SING N N 30 HKN C17 C21 SING N N 31 HKN C19 O3 SING N N 32 HKN C21 C20 SING N N 33 HKN O3 C20 SING N N 34 HKN N1 H1 SING N N 35 HKN C4 H2 SING N N 36 HKN C7 H3 SING N N 37 HKN C8 H4 SING N N 38 HKN C8 H5 SING N N 39 HKN C10 H6 SING N N 40 HKN C13 H7 SING N N 41 HKN C20 H8 SING N N 42 HKN C20 H9 SING N N 43 HKN C21 H10 SING N N 44 HKN C21 H11 SING N N 45 HKN C19 H12 SING N N 46 HKN C19 H13 SING N N 47 HKN C18 H14 SING N N 48 HKN C2 H15 SING N N 49 HKN C H16 SING N N 50 HKN C H17 SING N N 51 HKN C H18 SING N N 52 HKN C16 H19 SING N N 53 HKN C16 H20 SING N N 54 HKN C16 H21 SING N N 55 HKN C14 H22 SING N N 56 HKN C12 H23 SING N N 57 HKN C11 H24 SING N N 58 # 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 HKN InChI InChI 1.03 "InChI=1S/C22H24N4O4S/c1-16-24-21(15-26(16)14-17-6-4-3-5-7-17)31(27,28)25-20-12-19(13-23-22(20)29-2)18-8-10-30-11-9-18/h3-8,12-13,15,25H,9-11,14H2,1-2H3" HKN InChIKey InChI 1.03 HEYCQGPIBKDOSR-UHFFFAOYSA-N HKN SMILES_CANONICAL CACTVS 3.385 "COc1ncc(cc1N[S](=O)(=O)c2cn(Cc3ccccc3)c(C)n2)C4=CCOCC4" HKN SMILES CACTVS 3.385 "COc1ncc(cc1N[S](=O)(=O)c2cn(Cc3ccccc3)c(C)n2)C4=CCOCC4" HKN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nc(cn1Cc2ccccc2)S(=O)(=O)Nc3cc(cnc3OC)C4=CCOCC4" HKN SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nc(cn1Cc2ccccc2)S(=O)(=O)Nc3cc(cnc3OC)C4=CCOCC4" # 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 HKN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-pyridin-3-yl]-2-methyl-1-(phenylmethyl)imidazole-4-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 HKN "Create component" 2018-12-12 RCSB HKN "Initial release" 2018-12-26 RCSB #