data_4EO # _chem_comp.id 4EO _chem_comp.name "1-(5-ethyl-2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-11 _chem_comp.pdbx_modified_date 2016-03-04 _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 270.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4EO _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 4YKQ _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 4EO O1 O1 O 0 1 N N N 2.832 33.924 27.840 0.681 -2.798 0.179 O1 4EO 1 4EO C6 C1 C 0 1 N N N 2.471 35.029 27.466 1.354 -1.796 0.026 C6 4EO 2 4EO N2 N1 N 0 1 N N N 2.429 36.185 28.195 2.685 -1.781 -0.181 N2 4EO 3 4EO C7 C2 C 0 1 Y N N 1.982 37.233 27.405 3.093 -0.456 -0.310 C7 4EO 4 4EO C12 C3 C 0 1 Y N N 1.724 36.719 26.141 1.950 0.335 -0.171 C12 4EO 5 4EO C11 C4 C 0 1 Y N N 1.283 37.538 25.108 2.051 1.715 -0.256 C11 4EO 6 4EO C10 C5 C 0 1 Y N N 1.115 38.897 25.373 3.282 2.303 -0.468 C10 4EO 7 4EO C9 C6 C 0 1 Y N N 1.369 39.415 26.639 4.417 1.520 -0.596 C9 4EO 8 4EO C8 C7 C 0 1 Y N N 1.799 38.589 27.672 4.324 0.144 -0.530 C8 4EO 9 4EO N1 N2 N 0 1 N N N 2.031 35.350 26.162 0.881 -0.536 0.031 N1 4EO 10 4EO C5 C8 C 0 1 Y N N 1.957 34.407 25.074 -0.460 -0.162 0.218 C5 4EO 11 4EO C4 C9 C 0 1 Y N N 0.695 34.106 24.572 -1.302 -0.031 -0.876 C4 4EO 12 4EO C13 C10 C 0 1 Y N N 3.105 33.860 24.496 -0.946 0.073 1.502 C13 4EO 13 4EO O2 O2 O 0 1 N N N 4.363 34.133 24.981 -0.123 -0.060 2.576 O2 4EO 14 4EO C14 C11 C 0 1 Y N N 2.967 33.031 23.394 -2.269 0.442 1.682 C14 4EO 15 4EO C15 C12 C 0 1 Y N N 1.707 32.747 22.882 -3.106 0.576 0.585 C15 4EO 16 4EO O3 O3 O 0 1 N N N 1.588 32.050 21.724 -4.404 0.939 0.762 O3 4EO 17 4EO C3 C13 C 0 1 Y N N 0.551 33.267 23.473 -2.622 0.337 -0.692 C3 4EO 18 4EO C2 C14 C 0 1 N N N -0.853 33.033 22.950 -3.534 0.484 -1.883 C2 4EO 19 4EO C1 C15 C 0 1 N N N -1.642 32.208 23.862 -4.402 -0.768 -2.018 C1 4EO 20 4EO H7 H1 H 0 1 N N N 2.684 36.263 29.159 3.260 -2.560 -0.232 H7 4EO 21 4EO H11 H2 H 0 1 N N N 1.076 37.134 24.128 1.168 2.329 -0.157 H11 4EO 22 4EO H10 H3 H 0 1 N N N 0.783 39.556 24.585 3.361 3.378 -0.534 H10 4EO 23 4EO H9 H4 H 0 1 N N N 1.231 40.470 26.822 5.377 1.987 -0.762 H9 4EO 24 4EO H8 H5 H 0 1 N N N 1.987 38.989 28.658 5.211 -0.464 -0.637 H8 4EO 25 4EO H6 H6 H 0 1 N N N -0.182 34.528 25.041 -0.927 -0.217 -1.872 H6 4EO 26 4EO H12 H7 H 0 1 N N N 4.295 34.711 25.732 0.343 0.753 2.817 H12 4EO 27 4EO H13 H8 H 0 1 N N N 3.844 32.603 22.931 -2.648 0.624 2.677 H13 4EO 28 4EO H14 H9 H 0 1 N N N 0.668 31.941 21.513 -4.552 1.894 0.744 H14 4EO 29 4EO H5 H10 H 0 1 N N N -1.353 34.005 22.826 -4.173 1.356 -1.745 H5 4EO 30 4EO H4 H11 H 0 1 N N N -0.790 32.526 21.976 -2.936 0.611 -2.785 H4 4EO 31 4EO H2 H12 H 0 1 N N N -2.650 32.063 23.447 -5.062 -0.662 -2.879 H2 4EO 32 4EO H1 H13 H 0 1 N N N -1.153 31.231 23.988 -3.763 -1.641 -2.156 H1 4EO 33 4EO H3 H14 H 0 1 N N N -1.716 32.709 24.838 -5.000 -0.895 -1.115 H3 4EO 34 # 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 4EO O3 C15 SING N N 1 4EO C15 C14 DOUB Y N 2 4EO C15 C3 SING Y N 3 4EO C2 C3 SING N N 4 4EO C2 C1 SING N N 5 4EO C14 C13 SING Y N 6 4EO C3 C4 DOUB Y N 7 4EO C13 O2 SING N N 8 4EO C13 C5 DOUB Y N 9 4EO C4 C5 SING Y N 10 4EO C5 N1 SING N N 11 4EO C11 C10 DOUB Y N 12 4EO C11 C12 SING Y N 13 4EO C10 C9 SING Y N 14 4EO C12 N1 SING N N 15 4EO C12 C7 DOUB Y N 16 4EO N1 C6 SING N N 17 4EO C9 C8 DOUB Y N 18 4EO C7 C8 SING Y N 19 4EO C7 N2 SING N N 20 4EO C6 O1 DOUB N N 21 4EO C6 N2 SING N N 22 4EO N2 H7 SING N N 23 4EO C11 H11 SING N N 24 4EO C10 H10 SING N N 25 4EO C9 H9 SING N N 26 4EO C8 H8 SING N N 27 4EO C4 H6 SING N N 28 4EO O2 H12 SING N N 29 4EO C14 H13 SING N N 30 4EO O3 H14 SING N N 31 4EO C2 H5 SING N N 32 4EO C2 H4 SING N N 33 4EO C1 H2 SING N N 34 4EO C1 H1 SING N N 35 4EO C1 H3 SING N N 36 # 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 4EO SMILES ACDLabs 12.01 "O=C2Nc1ccccc1N2c3cc(c(cc3O)O)CC" 4EO InChI InChI 1.03 "InChI=1S/C15H14N2O3/c1-2-9-7-12(14(19)8-13(9)18)17-11-6-4-3-5-10(11)16-15(17)20/h3-8,18-19H,2H2,1H3,(H,16,20)" 4EO InChIKey InChI 1.03 ZNBISFUDIQEGEX-UHFFFAOYSA-N 4EO SMILES_CANONICAL CACTVS 3.385 "CCc1cc(N2C(=O)Nc3ccccc23)c(O)cc1O" 4EO SMILES CACTVS 3.385 "CCc1cc(N2C(=O)Nc3ccccc23)c(O)cc1O" 4EO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCc1cc(c(cc1O)O)N2c3ccccc3NC2=O" 4EO SMILES "OpenEye OEToolkits" 1.9.2 "CCc1cc(c(cc1O)O)N2c3ccccc3NC2=O" # 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 4EO "SYSTEMATIC NAME" ACDLabs 12.01 "1-(5-ethyl-2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one" 4EO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[5-ethyl-2,4-bis(oxidanyl)phenyl]-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 4EO "Create component" 2015-03-11 RCSB 4EO "Initial release" 2016-03-09 RCSB #