data_KUM # _chem_comp.id KUM _chem_comp.name "[2-(1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-17 _chem_comp.pdbx_modified_date 2019-07-05 _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 377.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KUM _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 6C47 _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 KUM C01 C1 C 0 1 Y N N 15.480 -66.935 -39.775 -3.441 -1.355 0.191 C01 KUM 1 KUM C03 C2 C 0 1 N N N 13.801 -67.132 -41.393 -2.180 -3.275 0.808 C03 KUM 2 KUM C07 C3 C 0 1 Y N N 15.777 -66.883 -38.426 -4.622 -0.728 -0.199 C07 KUM 3 KUM C09 C4 C 0 1 N N N 15.096 -65.123 -37.096 -6.599 -1.619 0.774 C09 KUM 4 KUM C13 C5 C 0 1 Y N N 17.022 -67.270 -37.965 -4.643 0.647 -0.418 C13 KUM 5 KUM C15 C6 C 0 1 N N N 18.614 -66.769 -36.325 -5.747 2.669 -1.008 C15 KUM 6 KUM C19 C7 C 0 1 Y N N 17.969 -67.719 -38.861 -3.492 1.393 -0.248 C19 KUM 7 KUM C21 C8 C 0 1 Y N N 17.675 -67.777 -40.211 -2.306 0.766 0.144 C21 KUM 8 KUM C22 C9 C 0 1 Y N N 16.429 -67.386 -40.681 -2.287 -0.614 0.363 C22 KUM 9 KUM C24 C10 C 0 1 N N N 18.765 -68.288 -41.139 -1.075 1.561 0.327 C24 KUM 10 KUM C26 C11 C 0 1 Y N N 18.326 -67.261 -44.614 2.408 0.570 0.078 C26 KUM 11 KUM C28 C12 C 0 1 Y N N 18.716 -68.050 -42.652 0.233 0.936 0.139 C28 KUM 12 KUM C29 C13 C 0 1 Y N N 19.330 -68.843 -43.571 0.483 -0.336 -0.341 C29 KUM 13 KUM C33 C14 C 0 1 Y N N 17.177 -65.202 -45.717 4.902 -0.248 -0.143 C33 KUM 14 KUM C34 C15 C 0 1 Y N N 16.942 -64.782 -46.996 6.133 0.374 0.126 C34 KUM 15 KUM C35 C16 C 0 1 Y N N 17.841 -66.409 -45.781 3.865 0.744 0.194 C35 KUM 16 KUM C36 C17 C 0 1 Y N N 18.016 -66.723 -47.113 4.520 1.855 0.635 C36 KUM 17 KUM C40 C18 C 0 1 Y N N 16.259 -63.557 -47.226 7.313 -0.324 -0.103 C40 KUM 18 KUM C42 C19 C 0 1 Y N N 15.837 -62.786 -46.147 7.267 -1.613 -0.589 C42 KUM 19 KUM C44 C20 C 0 1 Y N N 16.075 -63.215 -44.845 6.051 -2.225 -0.854 C44 KUM 20 KUM C46 C21 C 0 1 Y N N 16.738 -64.413 -44.618 4.870 -1.551 -0.634 C46 KUM 21 KUM N27 N1 N 0 1 Y N N 18.106 -67.075 -43.301 1.471 1.505 0.397 N27 KUM 22 KUM N31 N2 N 0 1 Y N N 19.087 -68.355 -44.758 1.798 -0.518 -0.359 N31 KUM 23 KUM N38 N3 N 0 1 Y N N 17.465 -65.734 -47.867 5.861 1.642 0.596 N38 KUM 24 KUM O02 O1 O 0 1 N N N 14.212 -66.530 -40.201 -3.425 -2.697 0.409 O02 KUM 25 KUM O08 O2 O 0 1 N N N 14.822 -66.422 -37.527 -5.755 -1.459 -0.367 O08 KUM 26 KUM O14 O3 O 0 1 N N N 17.323 -67.219 -36.602 -5.797 1.256 -0.800 O14 KUM 27 KUM O25 O4 O 0 1 N N N 19.662 -68.896 -40.650 -1.149 2.737 0.636 O25 KUM 28 KUM H1 H1 H 0 1 N N N 12.799 -66.766 -41.663 -1.432 -3.095 0.036 H1 KUM 29 KUM H2 H2 H 0 1 N N N 14.511 -66.881 -42.194 -1.853 -2.822 1.744 H2 KUM 30 KUM H3 H3 H 0 1 N N N 13.769 -68.223 -41.260 -2.306 -4.349 0.948 H3 KUM 31 KUM H4 H4 H 0 1 N N N 14.318 -64.799 -36.389 -7.466 -2.222 0.504 H4 KUM 32 KUM H5 H5 H 0 1 N N N 16.077 -65.101 -36.598 -6.045 -2.117 1.570 H5 KUM 33 KUM H6 H6 H 0 1 N N N 15.109 -64.445 -37.962 -6.931 -0.640 1.120 H6 KUM 34 KUM H7 H7 H 0 1 N N N 18.773 -66.757 -35.237 -5.448 3.162 -0.082 H7 KUM 35 KUM H8 H8 H 0 1 N N N 19.346 -67.442 -36.795 -5.023 2.896 -1.790 H8 KUM 36 KUM H9 H9 H 0 1 N N N 18.741 -65.752 -36.725 -6.731 3.027 -1.308 H9 KUM 37 KUM H10 H10 H 0 1 N N N 18.942 -68.026 -38.508 -3.509 2.459 -0.418 H10 KUM 38 KUM H11 H11 H 0 1 N N N 16.202 -67.432 -41.736 -1.372 -1.100 0.667 H11 KUM 39 KUM H12 H12 H 0 1 N N N 19.917 -69.724 -43.356 -0.262 -1.055 -0.647 H12 KUM 40 KUM H13 H13 H 0 1 N N N 18.508 -67.606 -47.493 4.044 2.768 0.961 H13 KUM 41 KUM H14 H14 H 0 1 N N N 16.068 -63.225 -48.236 8.266 0.143 0.100 H14 KUM 42 KUM H15 H15 H 0 1 N N N 15.323 -61.852 -46.321 8.187 -2.151 -0.766 H15 KUM 43 KUM H16 H16 H 0 1 N N N 15.744 -62.615 -44.010 6.030 -3.235 -1.236 H16 KUM 44 KUM H17 H17 H 0 1 N N N 16.921 -64.746 -43.607 3.924 -2.029 -0.841 H17 KUM 45 KUM H18 H18 H 0 1 N N N 17.576 -66.333 -42.890 1.638 2.397 0.739 H18 KUM 46 KUM H20 H20 H 0 1 N N N 17.440 -65.697 -48.866 6.533 2.290 0.862 H20 KUM 47 # # 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 KUM N38 C36 SING Y N 1 KUM N38 C34 SING Y N 2 KUM C40 C34 DOUB Y N 3 KUM C40 C42 SING Y N 4 KUM C36 C35 DOUB Y N 5 KUM C34 C33 SING Y N 6 KUM C42 C44 DOUB Y N 7 KUM C35 C33 SING Y N 8 KUM C35 C26 SING N N 9 KUM C33 C46 DOUB Y N 10 KUM C44 C46 SING Y N 11 KUM N31 C26 DOUB Y N 12 KUM N31 C29 SING Y N 13 KUM C26 N27 SING Y N 14 KUM C29 C28 DOUB Y N 15 KUM N27 C28 SING Y N 16 KUM C28 C24 SING N N 17 KUM C03 O02 SING N N 18 KUM C24 O25 DOUB N N 19 KUM C24 C21 SING N N 20 KUM C22 C21 DOUB Y N 21 KUM C22 C01 SING Y N 22 KUM C21 C19 SING Y N 23 KUM O02 C01 SING N N 24 KUM C01 C07 DOUB Y N 25 KUM C19 C13 DOUB Y N 26 KUM C07 C13 SING Y N 27 KUM C07 O08 SING N N 28 KUM C13 O14 SING N N 29 KUM O08 C09 SING N N 30 KUM O14 C15 SING N N 31 KUM C03 H1 SING N N 32 KUM C03 H2 SING N N 33 KUM C03 H3 SING N N 34 KUM C09 H4 SING N N 35 KUM C09 H5 SING N N 36 KUM C09 H6 SING N N 37 KUM C15 H7 SING N N 38 KUM C15 H8 SING N N 39 KUM C15 H9 SING N N 40 KUM C19 H10 SING N N 41 KUM C22 H11 SING N N 42 KUM C29 H12 SING N N 43 KUM C36 H13 SING N N 44 KUM C40 H14 SING N N 45 KUM C42 H15 SING N N 46 KUM C44 H16 SING N N 47 KUM C46 H17 SING N N 48 KUM N27 H18 SING N N 49 KUM N38 H20 SING N N 50 # # 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 KUM SMILES ACDLabs 12.01 "c1(c(c(OC)cc(c1)C(=O)c2cnc(n2)c4c3ccccc3nc4)OC)OC" KUM InChI InChI 1.03 "InChI=1S/C21H19N3O4/c1-26-17-8-12(9-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-10-22-15-7-5-4-6-13(14)15/h4-11,22H,1-3H3,(H,23,24)" KUM InChIKey InChI 1.03 WQGVHOVEXMOLOK-UHFFFAOYSA-N KUM SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4ccccc34" KUM SMILES CACTVS 3.385 "COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4ccccc34" KUM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1OC)OC)C(=O)c2cnc([nH]2)c3c[nH]c4c3cccc4" KUM SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1OC)OC)C(=O)c2cnc([nH]2)c3c[nH]c4c3cccc4" # # 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 KUM "SYSTEMATIC NAME" ACDLabs 12.01 "[2-(1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone" KUM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2-(1~{H}-indol-3-yl)-1~{H}-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KUM "Create component" 2018-01-17 RCSB KUM "Initial release" 2019-07-10 RCSB ##