data_TIK
# 
_chem_comp.id                                    TIK 
_chem_comp.name                                  "dimethyl benzene-1,2-dicarboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Dimethyl phthalate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-22 
_chem_comp.pdbx_modified_date                    2024-12-20 
_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                        194.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TIK 
_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        8IZX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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 
TIK C1  C1  C 0 1 N N N N N N 20.347 21.929 -26.777 -3.349 1.814  0.433  C1  TIK 1  
TIK C3  C2  C 0 1 Y N N N N N 21.881 21.196 -24.317 -0.657 -0.757 -0.122 C3  TIK 2  
TIK C4  C3  C 0 1 Y N N N N N 23.177 20.767 -24.605 -1.221 -2.029 -0.151 C4  TIK 3  
TIK C5  C4  C 0 1 Y N N N N N 24.279 21.312 -23.967 -0.414 -3.146 -0.034 C5  TIK 4  
TIK C6  C5  C 0 1 Y N N N N N 24.104 22.326 -23.044 0.955  -3.008 0.112  C6  TIK 5  
TIK O1  O1  O 0 1 N N N N N N 19.873 21.384 -25.525 -2.547 0.616  0.609  O1  TIK 6  
TIK O4  O2  O 0 1 N N N N N N 19.442 21.817 -22.754 2.690  0.857  0.075  O4  TIK 7  
TIK C2  C6  C 0 1 N N N N N N 20.730 20.521 -25.011 -1.517 0.440  -0.241 C2  TIK 8  
TIK O2  O3  O 0 1 N N N N N N 20.550 19.333 -25.076 -1.294 1.265  -1.104 O2  TIK 9  
TIK C7  C7  C 0 1 Y N N N N N 22.827 22.760 -22.732 1.533  -1.752 0.143  C7  TIK 10 
TIK C8  C8  C 0 1 Y N N N N N 21.700 22.208 -23.351 0.736  -0.617 0.026  C8  TIK 11 
TIK C9  C9  C 0 1 N N N N N N 20.361 22.771 -22.962 1.349  0.728  0.058  C9  TIK 12 
TIK O3  O4  O 0 1 N N N N N N 20.127 23.955 -22.881 0.644  1.717  0.069  O3  TIK 13 
TIK C10 C10 C 0 1 N N N N N N 18.050 22.229 -22.771 3.222  2.208  0.107  C10 TIK 14 
TIK H3  H1  H 0 1 N N N N N N 19.607 22.641 -27.171 -3.788 1.815  -0.564 H3  TIK 15 
TIK H1  H2  H 0 1 N N N N N N 21.303 22.447 -26.613 -4.142 1.833  1.180  H1  TIK 16 
TIK H2  H3  H 0 1 N N N N N N 20.492 21.113 -27.500 -2.717 2.695  0.553  H2  TIK 17 
TIK H4  H4  H 0 1 N N N N N N 23.324 19.992 -25.343 -2.289 -2.145 -0.265 H4  TIK 18 
TIK H5  H5  H 0 1 N N N N N N 25.271 20.946 -24.190 -0.854 -4.131 -0.057 H5  TIK 19 
TIK H6  H6  H 0 1 N N N N N N 24.961 22.778 -22.568 1.576  -3.887 0.202  H6  TIK 20 
TIK H7  H7  H 0 1 N N N N N N 22.698 23.540 -21.996 2.602  -1.652 0.258  H7  TIK 21 
TIK H10 H8  H 0 1 N N N N N N 17.406 21.356 -22.589 2.887  2.751  -0.777 H10 TIK 22 
TIK H8  H9  H 0 1 N N N N N N 17.880 22.980 -21.985 2.867  2.718  1.002  H8  TIK 23 
TIK H9  H10 H 0 1 N N N N N N 17.808 22.664 -23.752 4.311  2.169  0.118  H9  TIK 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 
TIK C1  O1  SING N N 1  
TIK O1  C2  SING N N 2  
TIK O2  C2  DOUB N N 3  
TIK C2  C3  SING N N 4  
TIK C4  C3  DOUB Y N 5  
TIK C4  C5  SING Y N 6  
TIK C3  C8  SING Y N 7  
TIK C5  C6  DOUB Y N 8  
TIK C8  C9  SING N N 9  
TIK C8  C7  DOUB Y N 10 
TIK C6  C7  SING Y N 11 
TIK C9  O3  DOUB N N 12 
TIK C9  O4  SING N N 13 
TIK C10 O4  SING N N 14 
TIK C1  H3  SING N N 15 
TIK C1  H1  SING N N 16 
TIK C1  H2  SING N N 17 
TIK C4  H4  SING N N 18 
TIK C5  H5  SING N N 19 
TIK C6  H6  SING N N 20 
TIK C7  H7  SING N N 21 
TIK C10 H10 SING N N 22 
TIK C10 H8  SING N N 23 
TIK C10 H9  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 
TIK InChI            InChI                1.06  "InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3" 
TIK InChIKey         InChI                1.06  NIQCNGHVCWTJSM-UHFFFAOYSA-N                                         
TIK SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1ccccc1C(=O)OC"                                            
TIK SMILES           CACTVS               3.385 "COC(=O)c1ccccc1C(=O)OC"                                            
TIK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1ccccc1C(=O)OC"                                            
TIK SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)c1ccccc1C(=O)OC"                                            
# 
_pdbx_chem_comp_identifier.comp_id           TIK 
_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        "dimethyl benzene-1,2-dicarboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TIK "Create component" 2023-04-22 PDBJ 
TIK "Initial release"  2024-12-25 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      TIK 
_pdbx_chem_comp_synonyms.name         "Dimethyl phthalate" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
