data_C8X # _chem_comp.id C8X _chem_comp.name "bis(2-hydroxyethyl) benzene-1,4-dicarboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "bis(2-hydroxyethyl) terephthalate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-16 _chem_comp.pdbx_modified_date 2020-06-17 _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 254.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C8X _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 6JTT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 C8X C12 C1 C 0 1 N N N 33.257 17.812 -9.068 5.565 1.667 -0.327 C12 C8X 1 C8X C6 C2 C 0 1 Y N N 27.860 19.356 -8.298 0.688 -2.046 -0.040 C6 C8X 2 C8X C11 C3 C 0 1 N N N 31.863 18.495 -9.380 4.981 0.254 -0.293 C11 C8X 3 C8X C5 C4 C 0 1 Y N N 26.598 19.842 -7.974 -0.688 -2.046 0.041 C5 C8X 4 C8X C2 C5 C 0 1 N N N 22.687 17.573 -7.319 -4.981 0.254 0.292 C2 C8X 5 C8X C1 C6 C 0 1 N N N 23.145 17.494 -8.791 -5.565 1.667 0.327 C1 C8X 6 C8X C4 C7 C 0 1 Y N N 25.758 19.109 -7.129 -1.385 -0.837 0.082 C4 C8X 7 C8X C10 C8 C 0 1 N N N 29.638 17.540 -8.107 2.861 -0.837 -0.168 C10 C8X 8 C8X C9 C9 C 0 1 Y N N 26.200 17.890 -6.595 -0.688 0.372 0.041 C9 C8X 9 C8X C3 C10 C 0 1 N N N 24.351 19.622 -6.823 -2.862 -0.837 0.168 C3 C8X 10 C8X C8 C11 C 0 1 Y N N 27.456 17.410 -6.922 0.688 0.372 -0.040 C8 C8X 11 C8X C7 C12 C 0 1 Y N N 28.306 18.139 -7.767 1.385 -0.837 -0.081 C7 C8X 12 C8X O1 O1 O 0 1 N N N 22.670 16.296 -9.391 -5.293 2.326 -0.912 O1 C8X 13 C8X O2 O2 O 0 1 N N N 23.162 18.747 -6.579 -3.534 0.329 0.208 O2 C8X 14 C8X O3 O3 O 0 1 N N N 24.159 20.829 -6.828 -3.468 -1.889 0.203 O3 C8X 15 C8X O4 O4 O 0 1 N N N 29.978 16.607 -7.424 3.468 -1.889 -0.204 O4 C8X 16 C8X O5 O5 O 0 1 N N N 30.492 17.872 -9.280 3.534 0.330 -0.207 O5 C8X 17 C8X O6 O6 O 0 1 N N N 34.361 18.492 -8.271 5.293 2.325 0.912 O6 C8X 18 C8X H1 H1 H 0 1 N N N 33.023 16.883 -8.527 6.643 1.612 -0.481 H1 C8X 19 C8X H2 H2 H 0 1 N N N 33.698 17.567 -10.045 5.110 2.229 -1.143 H2 C8X 20 C8X H3 H3 H 0 1 N N N 28.499 19.919 -8.962 1.227 -2.981 -0.067 H3 C8X 21 C8X H4 H4 H 0 1 N N N 31.943 18.832 -10.424 5.264 -0.278 -1.202 H4 C8X 22 C8X H5 H5 H 0 1 N N N 31.823 19.370 -8.714 5.369 -0.279 0.575 H5 C8X 23 C8X H6 H6 H 0 1 N N N 26.266 20.788 -8.376 -1.227 -2.981 0.072 H6 C8X 24 C8X H7 H7 H 0 1 N N N 21.587 17.584 -7.305 -5.265 -0.279 1.200 H7 C8X 25 C8X H8 H8 H 0 1 N N N 23.051 16.674 -6.801 -5.369 -0.278 -0.577 H8 C8X 26 C8X H9 H9 H 0 1 N N N 24.244 17.509 -8.830 -6.643 1.612 0.479 H9 C8X 27 C8X H10 H10 H 0 1 N N N 22.747 18.359 -9.342 -5.111 2.228 1.144 H10 C8X 28 C8X H11 H11 H 0 1 N N N 25.562 17.327 -5.930 -1.227 1.307 0.072 H11 C8X 29 C8X H12 H12 H 0 1 N N N 27.786 16.463 -6.522 1.227 1.307 -0.071 H12 C8X 30 C8X H13 H13 H 0 1 N N N 22.958 16.259 -10.296 -5.635 3.229 -0.961 H13 C8X 31 C8X H14 H14 H 0 1 N N N 35.108 17.909 -8.202 5.636 3.228 0.962 H14 C8X 32 # # 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 C8X O1 C1 SING N N 1 C8X C11 O5 SING N N 2 C8X C11 C12 SING N N 3 C8X O5 C10 SING N N 4 C8X C12 O6 SING N N 5 C8X C1 C2 SING N N 6 C8X C6 C5 DOUB Y N 7 C8X C6 C7 SING Y N 8 C8X C10 C7 SING N N 9 C8X C10 O4 DOUB N N 10 C8X C5 C4 SING Y N 11 C8X C7 C8 DOUB Y N 12 C8X C2 O2 SING N N 13 C8X C4 C3 SING N N 14 C8X C4 C9 DOUB Y N 15 C8X C8 C9 SING Y N 16 C8X O3 C3 DOUB N N 17 C8X C3 O2 SING N N 18 C8X C12 H1 SING N N 19 C8X C12 H2 SING N N 20 C8X C6 H3 SING N N 21 C8X C11 H4 SING N N 22 C8X C11 H5 SING N N 23 C8X C5 H6 SING N N 24 C8X C2 H7 SING N N 25 C8X C2 H8 SING N N 26 C8X C1 H9 SING N N 27 C8X C1 H10 SING N N 28 C8X C9 H11 SING N N 29 C8X C8 H12 SING N N 30 C8X O1 H13 SING N N 31 C8X O6 H14 SING N N 32 # # 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 C8X InChI InChI 1.03 "InChI=1S/C12H14O6/c13-5-7-17-11(15)9-1-2-10(4-3-9)12(16)18-8-6-14/h1-4,13-14H,5-8H2" C8X InChIKey InChI 1.03 QPKOBORKPHRBPS-UHFFFAOYSA-N C8X SMILES_CANONICAL CACTVS 3.385 "OCCOC(=O)c1ccc(cc1)C(=O)OCCO" C8X SMILES CACTVS 3.385 "OCCOC(=O)c1ccc(cc1)C(=O)OCCO" C8X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)OCCO)C(=O)OCCO" C8X SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)OCCO)C(=O)OCCO" # _pdbx_chem_comp_identifier.comp_id C8X _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "bis(2-hydroxyethyl) benzene-1,4-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 C8X "Create component" 2019-04-16 PDBJ C8X "Initial release" 2020-04-15 RCSB C8X "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id C8X _pdbx_chem_comp_synonyms.name "bis(2-hydroxyethyl) terephthalate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##