data_O91 # _chem_comp.id O91 _chem_comp.name "[2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-18 _chem_comp.pdbx_modified_date 2020-04-17 _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 352.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O91 _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 6PC4 _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 O91 C10 C1 C 0 1 Y N N 18.349 -67.408 -38.771 3.249 1.123 0.053 C10 O91 1 O91 C20 C2 C 0 1 N N N 15.109 -64.964 -37.267 4.444 -3.023 -1.051 C20 O91 2 O91 C24 C3 C 0 1 N N N 19.096 -68.046 -41.099 1.042 2.275 0.071 C24 O91 3 O91 C28 C4 C 0 1 Y N N 19.388 -68.281 -43.658 -1.289 3.238 -0.148 C28 O91 4 O91 C01 C5 C 0 1 Y N N 15.760 -66.943 -39.662 1.995 -1.357 0.217 C01 O91 5 O91 C03 C6 C 0 1 N N N 14.329 -66.401 -41.455 -0.039 -2.582 0.349 C03 O91 6 O91 C07 C7 C 0 1 Y N N 16.735 -67.359 -40.552 1.231 -0.205 0.178 C07 O91 7 O91 C09 C8 C 0 1 Y N N 18.027 -67.595 -40.107 1.855 1.043 0.101 C09 O91 8 O91 C12 C9 C 0 1 Y N N 17.373 -66.997 -37.878 4.008 -0.032 0.080 C12 O91 9 O91 C14 C10 C 0 1 N N N 19.048 -66.780 -36.232 5.938 1.351 -0.056 C14 O91 10 O91 C18 C11 C 0 1 Y N N 16.083 -66.770 -38.327 3.384 -1.275 0.162 C18 O91 11 O91 C30 C12 C 0 1 Y N N 18.981 -67.595 -42.554 -0.425 2.187 -0.012 C30 O91 12 O91 C32 C13 C 0 1 Y N N 18.516 -66.416 -44.285 -2.428 1.365 -0.060 C32 O91 13 O91 C33 C14 C 0 1 Y N N 17.126 -63.144 -46.690 -5.660 -1.392 -0.028 C33 O91 14 O91 C34 C15 C 0 1 N N N 16.633 -61.977 -47.540 -6.806 -2.371 -0.023 C34 O91 15 O91 C38 C16 C 0 1 Y N N 17.654 -64.272 -47.300 -4.360 -1.854 0.078 C38 O91 16 O91 C40 C17 C 0 1 Y N N 18.100 -65.335 -46.529 -3.306 -0.964 0.068 C40 O91 17 O91 C42 C18 C 0 1 Y N N 18.019 -65.261 -45.147 -3.553 0.405 -0.049 C42 O91 18 O91 C43 C19 C 0 1 Y N N 17.493 -64.133 -44.536 -4.866 0.863 -0.155 C43 O91 19 O91 C45 C20 C 0 1 Y N N 17.044 -63.072 -45.307 -5.912 -0.037 -0.144 C45 O91 20 O91 N26 N1 N 0 1 Y N N 19.105 -67.546 -44.713 -2.539 2.722 -0.178 N26 O91 21 O91 N31 N2 N 0 1 Y N N 18.452 -66.459 -42.950 -1.157 1.054 0.033 N31 O91 22 O91 O02 O1 O 0 1 N N N 14.450 -66.709 -40.096 1.389 -2.572 0.297 O02 O91 23 O91 O13 O2 O 0 1 N N N 17.680 -66.811 -36.522 5.365 0.045 0.027 O13 O91 24 O91 O19 O3 O 0 1 N N N 15.101 -66.349 -37.435 4.133 -2.408 0.201 O19 O91 25 O91 O25 O4 O 0 1 N N N 19.994 -68.733 -40.746 1.585 3.363 0.115 O25 O91 26 O91 H1 H1 H 0 1 N N N 19.358 -67.582 -38.428 3.734 2.086 -0.011 H1 O91 27 O91 H2 H2 H 0 1 N N N 14.320 -64.676 -36.557 5.045 -3.916 -0.877 H2 O91 28 O91 H3 H3 H 0 1 N N N 16.087 -64.648 -36.876 3.521 -3.299 -1.560 H3 O91 29 O91 H4 H4 H 0 1 N N N 14.926 -64.476 -38.236 5.005 -2.322 -1.670 H4 O91 30 O91 H5 H5 H 0 1 N N N 19.858 -69.253 -43.666 -1.023 4.283 -0.215 H5 O91 31 O91 H6 H6 H 0 1 N N N 13.270 -66.235 -41.701 -0.375 -2.029 1.227 H6 O91 32 O91 H7 H7 H 0 1 N N N 14.904 -65.490 -41.677 -0.439 -2.114 -0.550 H7 O91 33 O91 H8 H8 H 0 1 N N N 14.718 -67.236 -42.056 -0.393 -3.611 0.412 H8 O91 34 O91 H9 H9 H 0 1 N N N 16.489 -67.500 -41.594 0.154 -0.270 0.215 H9 O91 35 O91 H10 H10 H 0 1 N N N 19.191 -66.631 -35.152 5.581 1.847 -0.958 H10 O91 36 O91 H11 H11 H 0 1 N N N 19.509 -67.732 -36.535 5.646 1.933 0.818 H11 O91 37 O91 H12 H12 H 0 1 N N N 19.521 -65.953 -36.782 7.024 1.270 -0.091 H12 O91 38 O91 H13 H13 H 0 1 N N N 15.569 -62.120 -47.779 -7.022 -2.683 -1.045 H13 O91 39 O91 H14 H14 H 0 1 N N N 16.760 -61.038 -46.982 -6.537 -3.242 0.574 H14 O91 40 O91 H15 H15 H 0 1 N N N 17.215 -61.931 -48.472 -7.688 -1.895 0.406 H15 O91 41 O91 H16 H16 H 0 1 N N N 17.718 -64.323 -48.377 -4.170 -2.913 0.168 H16 O91 42 O91 H17 H17 H 0 1 N N N 18.508 -66.216 -47.003 -2.292 -1.325 0.150 H17 O91 43 O91 H18 H18 H 0 1 N N N 17.433 -64.081 -43.459 -5.064 1.921 -0.247 H18 O91 44 O91 H19 H19 H 0 1 N N N 16.632 -62.193 -44.833 -6.929 0.317 -0.231 H19 O91 45 O91 H20 H20 H 0 1 N N N 19.295 -67.786 -45.665 -3.365 3.224 -0.264 H20 O91 46 # # 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 O91 C34 C33 SING N N 1 O91 C38 C33 DOUB Y N 2 O91 C38 C40 SING Y N 3 O91 C33 C45 SING Y N 4 O91 C40 C42 DOUB Y N 5 O91 C45 C43 DOUB Y N 6 O91 C42 C43 SING Y N 7 O91 C42 C32 SING N N 8 O91 N26 C32 SING Y N 9 O91 N26 C28 SING Y N 10 O91 C32 N31 DOUB Y N 11 O91 C28 C30 DOUB Y N 12 O91 N31 C30 SING Y N 13 O91 C30 C24 SING N N 14 O91 C03 O02 SING N N 15 O91 C24 O25 DOUB N N 16 O91 C24 C09 SING N N 17 O91 C07 C09 DOUB Y N 18 O91 C07 C01 SING Y N 19 O91 C09 C10 SING Y N 20 O91 O02 C01 SING N N 21 O91 C01 C18 DOUB Y N 22 O91 C10 C12 DOUB Y N 23 O91 C18 C12 SING Y N 24 O91 C18 O19 SING N N 25 O91 C12 O13 SING N N 26 O91 O19 C20 SING N N 27 O91 O13 C14 SING N N 28 O91 C10 H1 SING N N 29 O91 C20 H2 SING N N 30 O91 C20 H3 SING N N 31 O91 C20 H4 SING N N 32 O91 C28 H5 SING N N 33 O91 C03 H6 SING N N 34 O91 C03 H7 SING N N 35 O91 C03 H8 SING N N 36 O91 C07 H9 SING N N 37 O91 C14 H10 SING N N 38 O91 C14 H11 SING N N 39 O91 C14 H12 SING N N 40 O91 C34 H13 SING N N 41 O91 C34 H14 SING N N 42 O91 C34 H15 SING N N 43 O91 C38 H16 SING N N 44 O91 C40 H17 SING N N 45 O91 C43 H18 SING N N 46 O91 C45 H19 SING N N 47 O91 N26 H20 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 O91 SMILES ACDLabs 12.01 "c1c(OC)c(c(cc1C(=O)c2cnc(n2)c3ccc(cc3)C)OC)OC" O91 InChI InChI 1.03 "InChI=1S/C20H20N2O4/c1-12-5-7-13(8-6-12)20-21-11-15(22-20)18(23)14-9-16(24-2)19(26-4)17(10-14)25-3/h5-11H,1-4H3,(H,21,22)" O91 InChIKey InChI 1.03 NQHVDNDKHQBFKP-UHFFFAOYSA-N O91 SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3ccc(C)cc3" O91 SMILES CACTVS 3.385 "COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3ccc(C)cc3" O91 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)c2[nH]cc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC" O91 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)c2[nH]cc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC" # # 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 O91 "SYSTEMATIC NAME" ACDLabs 12.01 "[2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone" O91 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[2-(4-methylphenyl)-1~{H}-imidazol-4-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 O91 "Create component" 2019-06-18 RCSB O91 "Initial release" 2020-04-22 RCSB ##