data_7DV
# 
_chem_comp.id                                    7DV 
_chem_comp.name                                  2-methylbenzene-1,4-diol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-12 
_chem_comp.pdbx_modified_date                    2017-09-22 
_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                        124.137 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7DV 
_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        5M26 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
7DV O9 O1 O 0 1 N N N 26.628 -18.299 39.061 2.903  -0.379 -0.044 O9 7DV 1  
7DV C4 C1 C 0 1 Y N N 26.690 -18.670 40.346 1.579  -0.068 -0.022 C4 7DV 2  
7DV C5 C2 C 0 1 Y N N 26.642 -20.025 40.638 1.179  1.259  -0.009 C5 7DV 3  
7DV C6 C3 C 0 1 Y N N 26.686 -20.433 41.972 -0.166 1.574  0.013  C6 7DV 4  
7DV C3 C4 C 0 1 Y N N 26.794 -17.716 41.365 0.630  -1.080 -0.018 C3 7DV 5  
7DV C2 C5 C 0 1 Y N N 26.833 -18.144 42.695 -0.715 -0.765 0.004  C2 7DV 6  
7DV C1 C6 C 0 1 Y N N 26.793 -19.504 43.015 -1.115 0.563  0.023  C1 7DV 7  
7DV O1 O2 O 0 1 N N N 26.830 -19.926 44.320 -2.439 0.874  0.045  O1 7DV 8  
7DV C7 C7 C 0 1 N N N 26.952 -17.129 43.792 -1.746 -1.863 0.009  C7 7DV 9  
7DV H1 H1 H 0 1 N N N 26.671 -17.352 39.002 3.300  -0.473 0.832  H1 7DV 10 
7DV H2 H2 H 0 1 N N N 26.572 -20.754 39.844 1.918  2.047  -0.016 H2 7DV 11 
7DV H3 H3 H 0 1 N N N 26.637 -21.486 42.205 -0.479 2.608  0.023  H3 7DV 12 
7DV H4 H4 H 0 1 N N N 26.843 -16.664 41.127 0.942  -2.113 -0.032 H4 7DV 13 
7DV H5 H5 H 0 1 N N N 26.904 -19.173 44.895 -2.836 0.968  -0.832 H5 7DV 14 
7DV H6 H6 H 0 1 N N N 25.948 -16.824 44.121 -1.980 -2.137 1.037  H6 7DV 15 
7DV H7 H7 H 0 1 N N N 27.498 -17.568 44.640 -2.651 -1.514 -0.489 H7 7DV 16 
7DV H8 H8 H 0 1 N N N 27.498 -16.250 43.420 -1.353 -2.733 -0.519 H8 7DV 17 
# 
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 
7DV O9 C4 SING N N 1  
7DV C4 C5 DOUB Y N 2  
7DV C4 C3 SING Y N 3  
7DV C5 C6 SING Y N 4  
7DV C3 C2 DOUB Y N 5  
7DV C6 C1 DOUB Y N 6  
7DV C2 C1 SING Y N 7  
7DV C2 C7 SING N N 8  
7DV C1 O1 SING N N 9  
7DV O9 H1 SING N N 10 
7DV C5 H2 SING N N 11 
7DV C6 H3 SING N N 12 
7DV C3 H4 SING N N 13 
7DV O1 H5 SING N N 14 
7DV C7 H6 SING N N 15 
7DV C7 H7 SING N N 16 
7DV C7 H8 SING N N 17 
# 
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 
7DV InChI            InChI                1.03  "InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3" 
7DV InChIKey         InChI                1.03  CNHDIAIOKMXOLK-UHFFFAOYSA-N                          
7DV SMILES_CANONICAL CACTVS               3.385 "Cc1cc(O)ccc1O"                                      
7DV SMILES           CACTVS               3.385 "Cc1cc(O)ccc1O"                                      
7DV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1O)O"                                      
7DV SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1O)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 
7DV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 2-methylbenzene-1,4-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 
7DV "Create component" 2016-10-12 EBI  
7DV "Initial release"  2017-09-27 RCSB 
#