data_ILW
# 
_chem_comp.id                                    ILW 
_chem_comp.name                                  1,3,5-trimethoxybenzene 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-01 
_chem_comp.pdbx_modified_date                    2024-08-09 
_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                        168.190 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ILW 
_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        8Q22 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
ILW C4  C1  C 0 1 Y N N N N N 16.944 -5.280 44.332 0.831  -1.135 -0.002 C4  ILW 1  
ILW C5  C2  C 0 1 Y N N N N N 17.850 -5.613 45.336 -0.502 -1.518 -0.002 C5  ILW 2  
ILW C6  C3  C 0 1 Y N N N N N 17.848 -6.898 45.874 -1.499 -0.554 -0.001 C6  ILW 3  
ILW C8  C4  C 0 1 N N N N N N 13.789 -8.155 44.265 1.890  2.814  -0.000 C8  ILW 4  
ILW C10 C5  C 0 1 N N N N N N 16.459 -3.035 44.716 3.160  -1.614 0.001  C10 ILW 5  
ILW C12 C6  C 0 1 N N N N N N 19.877 -7.866 46.301 -3.780 0.116  0.001  C12 ILW 6  
ILW O11 O1  O 0 1 N N N N N N 18.730 -7.220 46.855 -2.805 -0.929 -0.000 O11 ILW 7  
ILW C1  C7  C 0 1 Y N N N N N 16.947 -7.856 45.414 -1.164 0.791  0.001  C1  ILW 8  
ILW C2  C8  C 0 1 Y N N N N N 16.040 -7.527 44.411 0.169  1.173  0.000  C2  ILW 9  
ILW O7  O2  O 0 1 N N N N N N 15.158 -8.462 43.955 0.498  2.492  0.001  O7  ILW 10 
ILW C3  C9  C 0 1 Y N N N N N 16.047 -6.242 43.874 1.167  0.210  -0.002 C3  ILW 11 
ILW O9  O3  O 0 1 N N N N N N 16.933 -4.027 43.794 1.809  -2.079 0.002  O9  ILW 12 
ILW H1  H1  H 0 1 N N N N N N 18.553 -4.876 45.697 -0.763 -2.566 -0.002 H1  ILW 13 
ILW H2  H2  H 0 1 N N N N N N 13.136 -8.947 43.869 2.013  3.897  0.000  H2  ILW 14 
ILW H3  H3  H 0 1 N N N N N N 13.666 -8.090 45.356 2.360  2.394  0.889  H3  ILW 15 
ILW H4  H4  H 0 1 N N N N N N 13.516 -7.193 43.807 2.359  2.395  -0.891 H4  ILW 16 
ILW H5  H5  H 0 1 N N N N N N 16.471 -2.048 44.231 3.838  -2.467 0.005  H5  ILW 17 
ILW H6  H6  H 0 1 N N N N N N 15.431 -3.280 45.022 3.337  -1.013 -0.891 H6  ILW 18 
ILW H7  H7  H 0 1 N N N N N N 17.111 -3.017 45.602 3.336  -1.006 0.889  H7  ILW 19 
ILW H8  H8  H 0 1 N N N N N N 20.581 -8.120 47.107 -3.652 0.731  0.891  H8  ILW 20 
ILW H9  H9  H 0 1 N N N N N N 19.566 -8.785 45.783 -3.653 0.733  -0.888 H9  ILW 21 
ILW H10 H10 H 0 1 N N N N N N 20.368 -7.190 45.585 -4.780 -0.319 0.001  H10 ILW 22 
ILW H11 H11 H 0 1 N N N N N N 16.952 -8.851 45.834 -1.941 1.541  0.002  H11 ILW 23 
ILW H12 H12 H 0 1 N N N N N N 15.347 -5.988 43.092 2.205  0.508  -0.002 H12 ILW 24 
# 
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 
ILW O9  C4  SING N N 1  
ILW O9  C10 SING N N 2  
ILW C3  C4  DOUB Y N 3  
ILW C3  C2  SING Y N 4  
ILW O7  C8  SING N N 5  
ILW O7  C2  SING N N 6  
ILW C4  C5  SING Y N 7  
ILW C2  C1  DOUB Y N 8  
ILW C5  C6  DOUB Y N 9  
ILW C1  C6  SING Y N 10 
ILW C6  O11 SING N N 11 
ILW C12 O11 SING N N 12 
ILW C5  H1  SING N N 13 
ILW C8  H2  SING N N 14 
ILW C8  H3  SING N N 15 
ILW C8  H4  SING N N 16 
ILW C10 H5  SING N N 17 
ILW C10 H6  SING N N 18 
ILW C10 H7  SING N N 19 
ILW C12 H8  SING N N 20 
ILW C12 H9  SING N N 21 
ILW C12 H10 SING N N 22 
ILW C1  H11 SING N N 23 
ILW C3  H12 SING N N 24 
# 
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 
ILW InChI            InChI                1.06  "InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3" 
ILW InChIKey         InChI                1.06  LKUDPHPHKOZXCD-UHFFFAOYSA-N                                  
ILW SMILES_CANONICAL CACTVS               3.385 "COc1cc(OC)cc(OC)c1"                                         
ILW SMILES           CACTVS               3.385 "COc1cc(OC)cc(OC)c1"                                         
ILW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1)OC)OC"                                         
ILW SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1)OC)OC"                                         
# 
_pdbx_chem_comp_identifier.comp_id           ILW 
_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        1,3,5-trimethoxybenzene 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ILW "Create component" 2023-08-01 PDBE 
ILW "Initial release"  2024-08-14 RCSB 
# 
