data_RCO
# 
_chem_comp.id                                    RCO 
_chem_comp.name                                  RESORCINOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1,3-BENZENEDIOL; 1,3-DIHYDROXYBENZENE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        110.111 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RCO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1QIZ 
_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 
RCO C1 C1 C 0 1 Y N N 8.990  4.044 11.600 -0.289 -0.020 1.199  C1 RCO 1  
RCO C2 C2 C 0 1 Y N N 8.192  4.790 12.467 -0.983 -0.004 -0.000 C2 RCO 2  
RCO C3 C3 C 0 1 Y N N 7.049  5.435 11.995 -0.289 0.022  -1.199 C3 RCO 3  
RCO C4 C4 C 0 1 Y N N 6.687  5.337 10.648 1.098  0.021  -1.197 C4 RCO 4  
RCO C5 C5 C 0 1 Y N N 7.498  4.573 9.794  1.787  -0.000 0.000  C5 RCO 5  
RCO C6 C6 C 0 1 Y N N 8.645  3.930 10.254 1.098  -0.021 1.197  C6 RCO 6  
RCO O1 O1 O 0 1 N N N 10.124 3.416 12.069 -0.967 -0.041 2.377  O1 RCO 7  
RCO O3 O3 O 0 1 N N N 6.291  6.176 12.887 -0.967 0.044  -2.377 O3 RCO 8  
RCO H2 H2 H 0 1 N N N 8.466  4.870 13.532 -2.063 -0.004 -0.000 H2 RCO 9  
RCO H4 H4 H 0 1 N N N 5.786  5.848 10.269 1.639  0.038  -2.131 H4 RCO 10 
RCO H5 H5 H 0 1 N N N 7.225  4.475 8.729  2.867  -0.001 0.000  H5 RCO 11 
RCO H6 H6 H 0 1 N N N 9.270  3.339 9.563  1.639  -0.038 2.131  H6 RCO 12 
RCO H1 H1 H 0 1 N N N 10.667 2.907 11.478 -1.106 0.879  2.636  H1 RCO 13 
RCO H3 H3 H 0 1 N N N 5.512  6.615 12.565 -1.107 -0.877 -2.636 H3 RCO 14 
# 
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 
RCO C1 C2 DOUB Y N 1  
RCO C1 C6 SING Y N 2  
RCO C1 O1 SING N N 3  
RCO C2 C3 SING Y N 4  
RCO C2 H2 SING N N 5  
RCO C3 C4 DOUB Y N 6  
RCO C3 O3 SING N N 7  
RCO C4 C5 SING Y N 8  
RCO C4 H4 SING N N 9  
RCO C5 C6 DOUB Y N 10 
RCO C5 H5 SING N N 11 
RCO C6 H6 SING N N 12 
RCO O1 H1 SING N N 13 
RCO O3 H3 SING N N 14 
# 
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 
RCO SMILES           ACDLabs              10.04 Oc1cccc(O)c1                                
RCO InChI            InChI                1.02b InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H 
RCO InChIKey         InChI                1.02b GHMLBKRAJCXXBS-UHFFFAOYAB                   
RCO SMILES_CANONICAL CACTVS               3.341 Oc1cccc(O)c1                                
RCO SMILES           CACTVS               3.341 Oc1cccc(O)c1                                
RCO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)O)O                              
RCO SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)O)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 
RCO "SYSTEMATIC NAME" ACDLabs              10.04 benzene-1,3-diol 
RCO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 benzene-1,3-diol 
# 
