data_A1D7Y
# 
_chem_comp.id                                    A1D7Y 
_chem_comp.name                                  2-methoxy-6-methyl-benzene-1,4-diol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         62AA03E1HR 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-19 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        154.163 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D7Y 
_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        8Z4R 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1D7Y CAK C1  C 0 1 N N N N N N 44.477 39.037 7.633 -3.235 0.166  -0.007 CAK A1D7Y 1  
A1D7Y OAJ O1  O 0 1 N N N N N N 45.197 39.201 6.394 -2.152 -0.766 -0.009 OAJ A1D7Y 2  
A1D7Y CAC C2  C 0 1 Y N N N N N 44.342 39.145 5.303 -0.894 -0.249 -0.011 CAC A1D7Y 3  
A1D7Y CAB C3  C 0 1 Y N N N N N 43.005 38.763 5.376 -0.707 1.123  -0.012 CAB A1D7Y 4  
A1D7Y CAA C4  C 0 1 Y N N N N N 42.265 38.744 4.197 0.577  1.648  -0.014 CAA A1D7Y 5  
A1D7Y OAG O2  O 0 1 N N N N N N 41.047 38.407 4.380 0.761  2.995  -0.015 OAG A1D7Y 6  
A1D7Y CAF C5  C 0 1 Y N N N N N 42.732 39.100 2.945 1.673  0.798  -0.016 CAF A1D7Y 7  
A1D7Y CAE C6  C 0 1 Y N N N N N 44.082 39.503 2.862 1.489  -0.572 -0.015 CAE A1D7Y 8  
A1D7Y CAI C7  C 0 1 N N N N N N 44.651 39.892 1.631 2.682  -1.492 -0.015 CAI A1D7Y 9  
A1D7Y CAD C8  C 0 1 Y N N N N N 44.852 39.510 4.053 0.208  -1.099 -0.008 CAD A1D7Y 10 
A1D7Y OAH O3  O 0 1 N N N N N N 46.163 39.858 3.986 0.027  -2.448 -0.006 OAH A1D7Y 11 
A1D7Y H1  H1  H 0 1 N N N N N N 45.182 39.086 8.476 -4.181 -0.376 -0.005 H1  A1D7Y 12 
A1D7Y H2  H2  H 0 1 N N N N N N 43.730 39.839 7.732 -3.174 0.793  0.883  H2  A1D7Y 13 
A1D7Y H3  H3  H 0 1 N N N N N N 43.970 38.061 7.636 -3.178 0.792  -0.897 H3  A1D7Y 14 
A1D7Y H4  H4  H 0 1 N N N N N N 42.555 38.490 6.319 -1.561 1.785  -0.011 H4  A1D7Y 15 
A1D7Y H6  H6  H 0 1 N N N N N N 42.095 39.071 2.073 2.672  1.208  -0.017 H6  A1D7Y 16 
A1D7Y H7  H7  H 0 1 N N N N N N 44.516 40.974 1.490 2.971  -1.713 1.012  H7  A1D7Y 17 
A1D7Y H8  H8  H 0 1 N N N N N N 45.725 39.654 1.632 2.426  -2.419 -0.529 H8  A1D7Y 18 
A1D7Y H9  H9  H 0 1 N N N N N N 44.156 39.351 0.811 3.513  -1.009 -0.530 H9  A1D7Y 19 
A1D7Y H10 H10 H 0 1 N N N N N N 46.547 39.817 4.854 -0.020 -2.838 0.877  H10 A1D7Y 20 
A1D7Y H5  H5  H 0 1 N N N N N N 40.910 38.197 5.296 0.815  3.385  0.868  H5  A1D7Y 21 
# 
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 
A1D7Y CAI CAE SING N N 1  
A1D7Y CAE CAF DOUB Y N 2  
A1D7Y CAE CAD SING Y N 3  
A1D7Y CAF CAA SING Y N 4  
A1D7Y OAH CAD SING N N 5  
A1D7Y CAD CAC DOUB Y N 6  
A1D7Y CAA OAG SING N N 7  
A1D7Y CAA CAB DOUB Y N 8  
A1D7Y CAC CAB SING Y N 9  
A1D7Y CAC OAJ SING N N 10 
A1D7Y OAJ CAK SING N N 11 
A1D7Y CAK H1  SING N N 12 
A1D7Y CAK H2  SING N N 13 
A1D7Y CAK H3  SING N N 14 
A1D7Y CAB H4  SING N N 15 
A1D7Y CAF H6  SING N N 16 
A1D7Y CAI H7  SING N N 17 
A1D7Y CAI H8  SING N N 18 
A1D7Y CAI H9  SING N N 19 
A1D7Y OAH H10 SING N N 20 
A1D7Y OAG H5  SING N N 21 
# 
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 
A1D7Y InChI            InChI                1.06  "InChI=1S/C8H10O3/c1-5-3-6(9)4-7(11-2)8(5)10/h3-4,9-10H,1-2H3" 
A1D7Y InChIKey         InChI                1.06  RNDWEMBYMPZABZ-UHFFFAOYSA-N                                    
A1D7Y SMILES_CANONICAL CACTVS               3.385 "COc1cc(O)cc(C)c1O"                                            
A1D7Y SMILES           CACTVS               3.385 "COc1cc(O)cc(C)c1O"                                            
A1D7Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1O)OC)O"                                            
A1D7Y SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1O)OC)O"                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1D7Y 
_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        2-methoxy-6-methyl-benzene-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 
A1D7Y "Create component" 2024-04-19 PDBC 
A1D7Y "Initial release"  2024-09-11 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D7Y 
_pdbx_chem_comp_synonyms.name         62AA03E1HR 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
