data_DKU # _chem_comp.id DKU _chem_comp.name "3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-09 _chem_comp.pdbx_modified_date 2020-03-27 _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 380.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DKU _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 6KO0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 DKU C12 C1 C 0 1 N N N 20.215 24.831 -37.325 -0.672 1.081 -0.628 C12 DKU 1 DKU C13 C2 C 0 1 N N N 21.547 24.916 -38.017 0.051 0.870 0.703 C13 DKU 2 DKU C14 C3 C 0 1 Y N N 21.536 24.259 -39.353 1.539 0.824 0.465 C14 DKU 3 DKU C20 C4 C 0 1 Y N N 21.936 22.895 -43.642 5.938 0.067 -0.324 C20 DKU 4 DKU O11 O1 O 0 1 N N N 21.310 24.435 -34.742 -2.383 -1.163 -0.480 O11 DKU 5 DKU C10 C5 C 0 1 N N N 20.669 25.472 -34.912 -2.913 -0.075 -0.339 C10 DKU 6 DKU C5 C6 C 0 1 Y N N 20.416 26.429 -33.829 -4.364 0.049 -0.102 C5 DKU 7 DKU C6 C7 C 0 1 Y N N 20.859 26.187 -32.531 -5.188 -1.073 -0.029 C6 DKU 8 DKU C1 C8 C 0 1 Y N N 20.507 27.055 -31.507 -6.538 -0.911 0.195 C1 DKU 9 DKU C2 C9 C 0 1 Y N N 19.726 28.169 -31.769 -7.075 0.359 0.347 C2 DKU 10 DKU C3 C10 C 0 1 Y N N 19.310 28.446 -33.061 -6.271 1.476 0.277 C3 DKU 11 DKU C4 C11 C 0 1 Y N N 19.667 27.578 -34.076 -4.906 1.335 0.052 C4 DKU 12 DKU O7 O2 O 0 1 N N N 19.197 27.874 -35.332 -4.099 2.413 -0.019 O7 DKU 13 DKU C8 C12 C 0 1 N N N 19.435 26.998 -36.331 -2.783 2.310 -0.233 C8 DKU 14 DKU C9 C13 C 0 1 N N N 20.094 25.833 -36.217 -2.159 1.128 -0.390 C9 DKU 15 DKU N18 N1 N 0 1 Y N N 21.049 23.064 -39.594 2.330 1.856 0.484 N18 DKU 16 DKU C17 C14 C 0 1 Y N N 21.283 22.848 -40.950 3.604 1.462 0.231 C17 DKU 17 DKU C22 C15 C 0 1 Y N N 20.969 21.762 -41.760 4.821 2.141 0.136 C22 DKU 18 DKU C21 C16 C 0 1 Y N N 21.291 21.775 -43.114 5.975 1.442 -0.140 C21 DKU 19 DKU C29 C17 C 0 1 N N N 20.951 20.599 -43.995 7.287 2.176 -0.243 C29 DKU 20 DKU C19 C18 C 0 1 Y N N 22.256 23.990 -42.856 4.746 -0.619 -0.234 C19 DKU 21 DKU C16 C19 C 0 1 Y N N 21.920 23.945 -41.512 3.573 0.069 0.044 C16 DKU 22 DKU N15 N2 N 0 1 Y N N 22.074 24.855 -40.467 2.252 -0.307 0.203 N15 DKU 23 DKU C23 C20 C 0 1 Y N N 22.682 26.157 -40.582 1.742 -1.609 0.111 C23 DKU 24 DKU C28 C21 C 0 1 Y N N 21.941 27.300 -40.305 2.125 -2.573 1.035 C28 DKU 25 DKU C27 C22 C 0 1 Y N N 22.543 28.545 -40.382 1.620 -3.855 0.942 C27 DKU 26 DKU C26 C23 C 0 1 Y N N 23.873 28.657 -40.735 0.735 -4.180 -0.070 C26 DKU 27 DKU C25 C24 C 0 1 Y N N 24.605 27.523 -41.025 0.353 -3.222 -0.992 C25 DKU 28 DKU C24 C25 C 0 1 Y N N 24.018 26.272 -40.951 0.849 -1.937 -0.900 C24 DKU 29 DKU H1 H1 H 0 1 N N N 19.419 25.018 -38.061 -0.346 2.021 -1.074 H1 DKU 30 DKU H2 H2 H 0 1 N N N 20.096 23.821 -36.905 -0.438 0.258 -1.303 H2 DKU 31 DKU H3 H3 H 0 1 N N N 22.304 24.424 -37.388 -0.183 1.694 1.378 H3 DKU 32 DKU H4 H4 H 0 1 N N N 21.810 25.976 -38.147 -0.275 -0.069 1.149 H4 DKU 33 DKU H5 H5 H 0 1 N N N 22.192 22.908 -44.691 6.851 -0.469 -0.540 H5 DKU 34 DKU H6 H6 H 0 1 N N N 21.475 25.325 -32.322 -4.771 -2.063 -0.148 H6 DKU 35 DKU H7 H7 H 0 1 N N N 20.844 26.861 -30.499 -7.181 -1.777 0.252 H7 DKU 36 DKU H8 H8 H 0 1 N N N 19.440 28.826 -30.961 -8.134 0.474 0.521 H8 DKU 37 DKU H9 H9 H 0 1 N N N 18.718 29.324 -33.271 -6.700 2.460 0.396 H9 DKU 38 DKU H10 H10 H 0 1 N N N 19.062 27.257 -37.311 -2.194 3.214 -0.275 H10 DKU 39 DKU H11 H11 H 0 1 N N N 20.472 20.902 -41.335 4.857 3.211 0.278 H11 DKU 40 DKU H12 H12 H 0 1 N N N 21.788 19.885 -43.994 7.447 2.491 -1.274 H12 DKU 41 DKU H13 H13 H 0 1 N N N 20.047 20.104 -43.612 7.265 3.051 0.406 H13 DKU 42 DKU H14 H14 H 0 1 N N N 20.770 20.950 -45.022 8.097 1.515 0.065 H14 DKU 43 DKU H15 H15 H 0 1 N N N 22.752 24.852 -43.277 4.724 -1.689 -0.378 H15 DKU 44 DKU H16 H16 H 0 1 N N N 20.900 27.218 -40.031 2.816 -2.320 1.825 H16 DKU 45 DKU H17 H17 H 0 1 N N N 21.969 29.433 -40.165 1.917 -4.605 1.660 H17 DKU 46 DKU H18 H18 H 0 1 N N N 24.340 29.630 -40.784 0.342 -5.183 -0.141 H18 DKU 47 DKU H19 H19 H 0 1 N N N 25.642 27.613 -41.311 -0.342 -3.477 -1.778 H19 DKU 48 DKU H20 H20 H 0 1 N N N 24.595 25.388 -41.179 0.550 -1.189 -1.620 H20 DKU 49 # # 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 DKU C29 C21 SING N N 1 DKU C20 C21 DOUB Y N 2 DKU C20 C19 SING Y N 3 DKU C21 C22 SING Y N 4 DKU C19 C16 DOUB Y N 5 DKU C22 C17 DOUB Y N 6 DKU C16 C17 SING Y N 7 DKU C16 N15 SING Y N 8 DKU C25 C24 DOUB Y N 9 DKU C25 C26 SING Y N 10 DKU C24 C23 SING Y N 11 DKU C17 N18 SING Y N 12 DKU C26 C27 DOUB Y N 13 DKU C23 N15 SING N N 14 DKU C23 C28 DOUB Y N 15 DKU N15 C14 SING Y N 16 DKU C27 C28 SING Y N 17 DKU N18 C14 DOUB Y N 18 DKU C14 C13 SING N N 19 DKU C13 C12 SING N N 20 DKU C12 C9 SING N N 21 DKU C8 C9 DOUB N N 22 DKU C8 O7 SING N N 23 DKU C9 C10 SING N N 24 DKU O7 C4 SING N N 25 DKU C10 O11 DOUB N N 26 DKU C10 C5 SING N N 27 DKU C4 C5 DOUB Y N 28 DKU C4 C3 SING Y N 29 DKU C5 C6 SING Y N 30 DKU C3 C2 DOUB Y N 31 DKU C6 C1 DOUB Y N 32 DKU C2 C1 SING Y N 33 DKU C12 H1 SING N N 34 DKU C12 H2 SING N N 35 DKU C13 H3 SING N N 36 DKU C13 H4 SING N N 37 DKU C20 H5 SING N N 38 DKU C6 H6 SING N N 39 DKU C1 H7 SING N N 40 DKU C2 H8 SING N N 41 DKU C3 H9 SING N N 42 DKU C8 H10 SING N N 43 DKU C22 H11 SING N N 44 DKU C29 H12 SING N N 45 DKU C29 H13 SING N N 46 DKU C29 H14 SING N N 47 DKU C19 H15 SING N N 48 DKU C28 H16 SING N N 49 DKU C27 H17 SING N N 50 DKU C26 H18 SING N N 51 DKU C25 H19 SING N N 52 DKU C24 H20 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 DKU InChI InChI 1.03 "InChI=1S/C25H20N2O2/c1-17-11-13-22-21(15-17)26-24(27(22)19-7-3-2-4-8-19)14-12-18-16-29-23-10-6-5-9-20(23)25(18)28/h2-11,13,15-16H,12,14H2,1H3" DKU InChIKey InChI 1.03 HMWKWNLDAUQIGF-UHFFFAOYSA-N DKU SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2n(c(CCC3=COc4ccccc4C3=O)nc2c1)c5ccccc5" DKU SMILES CACTVS 3.385 "Cc1ccc2n(c(CCC3=COc4ccccc4C3=O)nc2c1)c5ccccc5" DKU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)nc(n2c3ccccc3)CCC4=COc5ccccc5C4=O" DKU SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)nc(n2c3ccccc3)CCC4=COc5ccccc5C4=O" # _pdbx_chem_comp_identifier.comp_id DKU _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 "3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DKU "Create component" 2019-08-09 PDBJ DKU "Initial release" 2020-04-01 RCSB ##