data_834 # _chem_comp.id 834 _chem_comp.name "N-[2-(2-chlorophenyl)-4-methyl-5-(1-methylethyl)-1H-imidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 Cl N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(2-(2-chlorophenyl)-5-isopropyl-4-methyl-1H-imidazol-1-yl)-5-methyl-2,3-dihyrobenzo[b][1,4]dioxine-6-carboxamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-18 _chem_comp.pdbx_modified_date 2021-03-13 _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 425.908 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 834 _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 3IXP _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 834 C1 C1 C 0 1 Y N N 8.289 66.087 12.696 1.263 -1.589 1.629 C1 834 1 834 C2 C2 C 0 1 Y N N 8.868 66.520 13.934 0.883 -2.880 1.935 C2 834 2 834 C3 C3 C 0 1 Y N N 8.613 65.781 15.135 1.483 -3.951 1.298 C3 834 3 834 C4 C4 C 0 1 Y N N 7.791 64.613 15.109 2.468 -3.737 0.350 C4 834 4 834 C5 C5 C 0 1 Y N N 7.219 64.179 13.888 2.857 -2.451 0.034 C5 834 5 834 C6 C6 C 0 1 Y N N 7.459 64.914 12.646 2.250 -1.365 0.669 C6 834 6 834 C7 C7 C 0 1 Y N N 6.862 64.523 11.339 2.662 0.016 0.335 C7 834 7 834 CL8 CL8 CL 0 0 N N N 6.236 62.753 13.976 4.093 -2.183 -1.155 CL8 834 8 834 N9 N9 N 0 1 Y N N 7.551 64.124 10.284 3.877 0.401 0.016 N9 834 9 834 C10 C10 C 0 1 Y N N 6.590 63.834 9.225 3.875 1.718 -0.222 C10 834 10 834 C11 C11 C 0 1 Y N N 5.327 64.066 9.687 2.620 2.179 -0.048 C11 834 11 834 N12 N12 N 0 1 Y N N 5.530 64.535 11.095 1.843 1.107 0.301 N12 834 12 834 C13 C13 C 0 1 N N N 7.056 63.360 7.874 5.071 2.544 -0.617 C13 834 13 834 C17 C17 C 0 1 N N N 4.034 63.887 8.916 2.159 3.605 -0.210 C17 834 14 834 N18 N18 N 0 1 N N N 4.741 64.919 12.035 0.470 1.128 0.577 N18 834 15 834 C19 C19 C 0 1 N N N 4.167 66.155 12.126 -0.360 0.285 -0.069 C19 834 16 834 C24 C24 C 0 1 N N N 3.585 65.184 8.268 1.003 3.655 -1.211 C24 834 17 834 C28 C28 C 0 1 N N N 2.941 63.326 9.818 1.688 4.146 1.141 C28 834 18 834 O34 O34 O 0 1 N N N 4.329 67.001 11.268 0.093 -0.564 -0.812 O34 834 19 834 C35 C35 C 0 1 Y N N 3.513 66.424 13.405 -1.819 0.393 0.125 C35 834 20 834 C36 C36 C 0 1 Y N N 4.380 67.150 14.301 -2.336 1.281 1.072 C36 834 21 834 C37 C37 C 0 1 Y N N 3.970 67.524 15.598 -3.698 1.378 1.252 C37 834 22 834 C38 C38 C 0 1 Y N N 2.690 67.185 16.046 -4.563 0.597 0.494 C38 834 23 834 C39 C39 C 0 1 Y N N 1.776 66.455 15.186 -4.054 -0.289 -0.452 C39 834 24 834 C40 C40 C 0 1 Y N N 2.169 66.061 13.844 -2.688 -0.388 -0.641 C40 834 25 834 C41 C41 C 0 1 N N N 1.180 65.306 12.978 -2.136 -1.343 -1.668 C41 834 26 834 O47 O47 O 0 1 N N N 2.341 67.585 17.339 -5.904 0.707 0.692 O47 834 27 834 C48 C48 C 0 1 N N N 1.099 67.079 17.883 -6.751 0.190 -0.339 C48 834 28 834 C49 C49 C 0 1 N N N 0.004 66.927 16.785 -6.233 -1.200 -0.735 C49 834 29 834 O50 O50 O 0 1 N N N 0.492 66.132 15.675 -4.888 -1.058 -1.205 O50 834 30 834 H1 H1 H 0 1 N N N 8.478 66.647 11.792 0.793 -0.754 2.127 H1 834 31 834 H2 H2 H 0 1 N N N 9.494 67.400 13.961 0.115 -3.054 2.675 H2 834 32 834 H3 H3 H 0 1 N N N 9.046 66.110 16.068 1.182 -4.959 1.542 H3 834 33 834 H4 H4 H 0 1 N N N 7.606 64.062 16.019 2.933 -4.578 -0.143 H4 834 34 834 H13 H13 H 0 1 N N N 8.154 63.290 7.868 5.104 2.641 -1.702 H13 834 35 834 H13A H13A H 0 0 N N N 6.625 62.370 7.664 4.995 3.533 -0.166 H13A 834 36 834 H13B H13B H 0 0 N N N 6.730 64.073 7.103 5.982 2.056 -0.269 H13B 834 37 834 H17 H17 H 0 1 N N N 4.226 63.163 8.110 2.984 4.214 -0.578 H17 834 38 834 HN18 HN18 H 0 0 N N N 4.531 64.260 12.757 0.116 1.748 1.233 HN18 834 39 834 H24 H24 H 0 1 N N N 2.647 65.015 7.719 0.142 3.127 -0.800 H24 834 40 834 H24A H24A H 0 0 N N N 3.423 65.945 9.045 0.733 4.694 -1.403 H24A 834 41 834 H24B H24B H 0 0 N N N 4.360 65.532 7.570 1.308 3.181 -2.144 H24B 834 42 834 H28 H28 H 0 1 N N N 2.014 63.204 9.239 1.354 5.177 1.023 H28 834 43 834 H28A H28A H 0 0 N N N 3.257 62.349 10.213 0.862 3.536 1.509 H28A 834 44 834 H28B H28B H 0 0 N N N 2.763 64.019 10.653 2.512 4.110 1.854 H28B 834 45 834 H36 H36 H 0 1 N N N 5.373 67.415 13.969 -1.668 1.890 1.663 H36 834 46 834 H37 H37 H 0 1 N N N 4.643 68.070 16.243 -4.096 2.065 1.985 H37 834 47 834 H41 H41 H 0 1 N N N 1.303 64.225 13.138 -1.856 -2.278 -1.181 H41 834 48 834 H41A H41A H 0 0 N N N 0.156 65.602 13.248 -2.894 -1.540 -2.425 H41A 834 49 834 H41B H41B H 0 0 N N N 1.364 65.544 11.920 -1.257 -0.902 -2.139 H41B 834 50 834 H48 H48 H 0 1 N N N 1.287 66.093 18.332 -7.773 0.108 0.032 H48 834 51 834 H48A H48A H 0 0 N N N 0.737 67.782 18.647 -6.726 0.852 -1.204 H48A 834 52 834 H49 H49 H 0 1 N N N -0.875 66.431 17.222 -6.251 -1.860 0.132 H49 834 53 834 H49A H49A H 0 0 N N N -0.274 67.925 16.416 -6.858 -1.614 -1.526 H49A 834 54 # # 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 834 C6 C1 DOUB Y N 1 834 C1 C2 SING Y N 2 834 C1 H1 SING N N 3 834 C2 C3 DOUB Y N 4 834 C2 H2 SING N N 5 834 C4 C3 SING Y N 6 834 C3 H3 SING N N 7 834 C5 C4 DOUB Y N 8 834 C4 H4 SING N N 9 834 C6 C5 SING Y N 10 834 C5 CL8 SING N N 11 834 C7 C6 SING Y N 12 834 N9 C7 DOUB Y N 13 834 N12 C7 SING Y N 14 834 C10 N9 SING Y N 15 834 C13 C10 SING N N 16 834 C10 C11 DOUB Y N 17 834 C17 C11 SING N N 18 834 C11 N12 SING Y N 19 834 N12 N18 SING N N 20 834 C13 H13 SING N N 21 834 C13 H13A SING N N 22 834 C13 H13B SING N N 23 834 C24 C17 SING N N 24 834 C17 C28 SING N N 25 834 C17 H17 SING N N 26 834 N18 C19 SING N N 27 834 N18 HN18 SING N N 28 834 O34 C19 DOUB N N 29 834 C19 C35 SING N N 30 834 C24 H24 SING N N 31 834 C24 H24A SING N N 32 834 C24 H24B SING N N 33 834 C28 H28 SING N N 34 834 C28 H28A SING N N 35 834 C28 H28B SING N N 36 834 C35 C40 DOUB Y N 37 834 C35 C36 SING Y N 38 834 C36 C37 DOUB Y N 39 834 C36 H36 SING N N 40 834 C37 C38 SING Y N 41 834 C37 H37 SING N N 42 834 C39 C38 DOUB Y N 43 834 C38 O47 SING N N 44 834 C40 C39 SING Y N 45 834 C39 O50 SING N N 46 834 C41 C40 SING N N 47 834 C41 H41 SING N N 48 834 C41 H41A SING N N 49 834 C41 H41B SING N N 50 834 O47 C48 SING N N 51 834 C49 C48 SING N N 52 834 C48 H48 SING N N 53 834 C48 H48A SING N N 54 834 O50 C49 SING N N 55 834 C49 H49 SING N N 56 834 C49 H49A SING N N 57 # # 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 834 SMILES ACDLabs 11.02 "Clc1ccccc1c2nc(c(n2NC(=O)c4ccc3OCCOc3c4C)C(C)C)C" 834 SMILES_CANONICAL CACTVS 3.352 "CC(C)c1n(NC(=O)c2ccc3OCCOc3c2C)c(nc1C)c4ccccc4Cl" 834 SMILES CACTVS 3.352 "CC(C)c1n(NC(=O)c2ccc3OCCOc3c2C)c(nc1C)c4ccccc4Cl" 834 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c(ccc2c1OCCO2)C(=O)Nn3c(c(nc3c4ccccc4Cl)C)C(C)C" 834 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c(ccc2c1OCCO2)C(=O)Nn3c(c(nc3c4ccccc4Cl)C)C(C)C" 834 InChI InChI 1.03 "InChI=1S/C23H24ClN3O3/c1-13(2)20-15(4)25-22(17-7-5-6-8-18(17)24)27(20)26-23(28)16-9-10-19-21(14(16)3)30-12-11-29-19/h5-10,13H,11-12H2,1-4H3,(H,26,28)" 834 InChIKey InChI 1.03 XLNQTHXOKGRTAL-UHFFFAOYSA-N # # 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 834 "SYSTEMATIC NAME" ACDLabs 11.02 "N-[2-(2-chlorophenyl)-4-methyl-5-(propan-2-yl)-1H-imidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide" 834 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[2-(2-chlorophenyl)-4-methyl-5-propan-2-yl-imidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-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 834 "Create component" 2009-09-18 RCSB 834 "Modify aromatic_flag" 2011-06-04 RCSB 834 "Modify descriptor" 2011-06-04 RCSB 834 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 834 _pdbx_chem_comp_synonyms.name "N-(2-(2-chlorophenyl)-5-isopropyl-4-methyl-1H-imidazol-1-yl)-5-methyl-2,3-dihyrobenzo[b][1,4]dioxine-6-carboxamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##