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 
# 
