data_MEX # _chem_comp.id MEX _chem_comp.name "1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-20 _chem_comp.pdbx_modified_date 2011-09-16 _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 242.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MEX _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 3OW6 _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 MEX C1 C1 C 0 1 Y N N -0.329 -11.536 -2.825 -1.551 -0.010 1.398 C1 MEX 1 MEX C2 C2 C 0 1 Y N N -1.499 -11.533 -3.563 -0.906 0.192 0.187 C2 MEX 2 MEX C3 C3 C 0 1 Y N N -2.650 -12.077 -3.034 -1.610 0.052 -1.007 C3 MEX 3 MEX C4 C4 C 0 1 Y N N -2.718 -12.571 -1.745 -2.952 -0.289 -0.981 C4 MEX 4 MEX C5 C5 C 0 1 Y N N -1.536 -12.553 -1.013 -3.592 -0.491 0.233 C5 MEX 5 MEX C6 C6 C 0 1 Y N N -0.358 -12.057 -1.544 -2.890 -0.351 1.420 C6 MEX 6 MEX O7 O7 O 0 1 N N N -1.529 -13.003 0.309 -4.910 -0.825 0.258 O7 MEX 7 MEX O8 O8 O 0 1 N N N -3.781 -12.046 -3.828 -0.981 0.250 -2.196 O8 MEX 8 MEX N9 N9 N 0 1 N N N -1.574 -10.967 -4.870 0.455 0.538 0.164 N9 MEX 9 MEX C10 C10 C 0 1 Y N N -1.413 -9.601 -5.141 1.523 -0.356 0.116 C10 MEX 10 MEX C11 C11 C 0 1 Y N N -1.455 -9.451 -6.502 2.690 0.411 0.109 C11 MEX 11 MEX N12 N12 N 0 1 N N N -1.638 -10.703 -7.082 2.295 1.746 0.153 N12 MEX 12 MEX C13 C13 C 0 1 N N N -1.735 -11.648 -6.054 0.950 1.790 0.179 C13 MEX 13 MEX C14 C14 C 0 1 Y N N -1.273 -8.532 -4.297 1.605 -1.740 0.078 C14 MEX 14 MEX C15 C15 C 0 1 Y N N -1.168 -7.295 -4.894 2.841 -2.354 0.034 C15 MEX 15 MEX C16 C16 C 0 1 Y N N -1.197 -7.143 -6.269 3.999 -1.594 0.026 C16 MEX 16 MEX C17 C17 C 0 1 Y N N -1.343 -8.223 -7.114 3.927 -0.215 0.064 C17 MEX 17 MEX O18 O18 O 0 1 N N N -1.886 -12.853 -6.164 0.283 2.807 0.220 O18 MEX 18 MEX H1 H1 H 0 1 N N N 0.586 -11.140 -3.240 -1.005 0.094 2.324 H1 MEX 19 MEX H4 H4 H 0 1 N N N -3.639 -12.951 -1.329 -3.500 -0.398 -1.906 H4 MEX 20 MEX H6 H6 H 0 1 N N N 0.546 -12.077 -0.953 -3.390 -0.512 2.364 H6 MEX 21 MEX HO7 HO7 H 0 1 N N N -0.652 -12.926 0.666 -5.074 -1.778 0.238 HO7 MEX 22 MEX HO8 HO8 H 0 1 N N N -4.506 -12.446 -3.363 -0.581 -0.549 -2.567 HO8 MEX 23 MEX HN12 HN12 H 0 0 N N N -1.691 -10.894 -8.062 2.888 2.513 0.159 HN12 MEX 24 MEX H14 H14 H 0 1 N N N -1.246 -8.652 -3.224 0.705 -2.336 0.084 H14 MEX 25 MEX H15 H15 H 0 1 N N N -1.060 -6.419 -4.271 2.906 -3.431 0.004 H15 MEX 26 MEX H16 H16 H 0 1 N N N -1.103 -6.153 -6.691 4.962 -2.081 -0.009 H16 MEX 27 MEX H17 H17 H 0 1 N N N -1.368 -8.112 -8.188 4.832 0.375 0.059 H17 MEX 28 # 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 MEX C2 C1 DOUB Y N 1 MEX C1 C6 SING Y N 2 MEX C1 H1 SING N N 3 MEX N9 C2 SING N N 4 MEX C2 C3 SING Y N 5 MEX O8 C3 SING N N 6 MEX C3 C4 DOUB Y N 7 MEX C4 C5 SING Y N 8 MEX C4 H4 SING N N 9 MEX C6 C5 DOUB Y N 10 MEX C5 O7 SING N N 11 MEX C6 H6 SING N N 12 MEX O7 HO7 SING N N 13 MEX O8 HO8 SING N N 14 MEX C13 N9 SING N N 15 MEX C10 N9 SING N N 16 MEX C11 C10 DOUB Y N 17 MEX C10 C14 SING Y N 18 MEX C17 C11 SING Y N 19 MEX N12 C11 SING N N 20 MEX N12 C13 SING N N 21 MEX N12 HN12 SING N N 22 MEX O18 C13 DOUB N N 23 MEX C15 C14 DOUB Y N 24 MEX C14 H14 SING N N 25 MEX C16 C15 SING Y N 26 MEX C15 H15 SING N N 27 MEX C17 C16 DOUB Y N 28 MEX C16 H16 SING N N 29 MEX C17 H17 SING N N 30 # 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 MEX SMILES ACDLabs 12.01 "O=C2Nc1ccccc1N2c3ccc(O)cc3O" MEX SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(N2C(=O)Nc3ccccc23)c(O)c1" MEX SMILES CACTVS 3.370 "Oc1ccc(N2C(=O)Nc3ccccc23)c(O)c1" MEX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)NC(=O)N2c3ccc(cc3O)O" MEX SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)NC(=O)N2c3ccc(cc3O)O" MEX InChI InChI 1.03 "InChI=1S/C13H10N2O3/c16-8-5-6-11(12(17)7-8)15-10-4-2-1-3-9(10)14-13(15)18/h1-7,16-17H,(H,14,18)" MEX InChIKey InChI 1.03 VCZFDVVMKKLXAN-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 MEX "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one" MEX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-(2,4-dihydroxyphenyl)-1H-benzimidazol-2-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 MEX "Create component" 2010-09-20 RCSB MEX "Modify aromatic_flag" 2011-06-04 RCSB MEX "Modify descriptor" 2011-06-04 RCSB #