data_8RU
# 
_chem_comp.id                                    8RU 
_chem_comp.name                                  4-ethylbenzene-1,2-diol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-10-28 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        138.164 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8RU 
_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        7Q2A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
8RU O01 O1  O 0 1 N N N -20.502 4.237 -10.003 -1.859 1.832  0.021  O01 8RU 1  
8RU O02 O2  O 0 1 N N N -21.718 5.184 -7.825  -2.832 -0.734 -0.226 O02 8RU 2  
8RU C03 C1  C 0 1 Y N N -18.780 7.481 -9.706  1.211  -0.098 0.324  C03 8RU 3  
8RU C04 C2  C 0 1 N N N -17.699 8.378 -10.334 2.688  0.130  0.518  C04 8RU 4  
8RU C05 C3  C 0 1 Y N N -19.165 6.247 -10.196 0.348  0.980  0.264  C05 8RU 5  
8RU C06 C4  C 0 1 Y N N -19.420 7.926 -8.567  0.723  -1.386 0.200  C06 8RU 6  
8RU C07 C5  C 0 1 Y N N -20.143 5.505 -9.554  -1.009 0.772  0.079  C07 8RU 7  
8RU C08 C6  C 0 1 N N N -16.996 7.859 -11.583 3.365  0.278  -0.846 C08 8RU 8  
8RU C09 C7  C 0 1 Y N N -20.411 7.189 -7.922  -0.631 -1.601 0.021  C09 8RU 9  
8RU C10 C8  C 0 1 Y N N -20.771 5.979 -8.436  -1.500 -0.524 -0.045 C10 8RU 10 
8RU H1  H1  H 0 1 N N N -21.183 3.884 -9.443  -1.993 2.180  -0.872 H1  8RU 11 
8RU H2  H2  H 0 1 N N N -22.070 5.635 -7.067  -3.105 -0.753 -1.153 H2  8RU 12 
8RU H3  H3  H 0 1 N N N -16.928 8.550 -9.569  2.842  1.039  1.100  H3  8RU 13 
8RU H4  H4  H 0 1 N N N -18.175 9.334 -10.597 3.121  -0.718 1.048  H4  8RU 14 
8RU H5  H5  H 0 1 N N N -18.698 5.857 -11.089 0.732  1.985  0.361  H5  8RU 15 
8RU H6  H6  H 0 1 N N N -19.141 8.886 -8.158  1.401  -2.226 0.243  H6  8RU 16 
8RU H7  H7  H 0 1 N N N -16.254 8.598 -11.920 3.211  -0.631 -1.428 H7  8RU 17 
8RU H8  H8  H 0 1 N N N -16.490 6.910 -11.351 2.933  1.126  -1.377 H8  8RU 18 
8RU H9  H9  H 0 1 N N N -17.737 7.694 -12.379 4.433  0.443  -0.706 H9  8RU 19 
8RU H10 H10 H 0 1 N N N -20.886 7.570 -7.030  -1.010 -2.608 -0.075 H10 8RU 20 
# 
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 
8RU C08 C04 SING N N 1  
8RU C04 C03 SING N N 2  
8RU C05 C03 DOUB Y N 3  
8RU C05 C07 SING Y N 4  
8RU O01 C07 SING N N 5  
8RU C03 C06 SING Y N 6  
8RU C07 C10 DOUB Y N 7  
8RU C06 C09 DOUB Y N 8  
8RU C10 C09 SING Y N 9  
8RU C10 O02 SING N N 10 
8RU O01 H1  SING N N 11 
8RU O02 H2  SING N N 12 
8RU C04 H3  SING N N 13 
8RU C04 H4  SING N N 14 
8RU C05 H5  SING N N 15 
8RU C06 H6  SING N N 16 
8RU C08 H7  SING N N 17 
8RU C08 H8  SING N N 18 
8RU C08 H9  SING N N 19 
8RU C09 H10 SING N N 20 
# 
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 
8RU InChI            InChI                1.06  "InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3" 
8RU InChIKey         InChI                1.06  HFLGBNBLMBSXEM-UHFFFAOYSA-N                                   
8RU SMILES_CANONICAL CACTVS               3.385 "CCc1ccc(O)c(O)c1"                                            
8RU SMILES           CACTVS               3.385 "CCc1ccc(O)c(O)c1"                                            
8RU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1ccc(c(c1)O)O"                                            
8RU SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1ccc(c(c1)O)O"                                            
# 
_pdbx_chem_comp_identifier.comp_id           8RU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        4-ethylbenzene-1,2-diol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8RU "Create component"  2021-10-28 PDBE 
8RU "Initial release"   2022-04-06 RCSB 
8RU "Modify descriptor" 2022-08-22 RCSB 
# 
