data_C9C # _chem_comp.id C9C _chem_comp.name "4-(2-hydroxyethyloxycarbonyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "monohydroxyethyl terephthalate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-16 _chem_comp.pdbx_modified_date 2021-03-01 _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 210.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C9C _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 C9C C2 C1 C 0 1 N N N 61.720 -28.740 -12.855 3.894 0.415 0.212 C2 C9C 1 C9C C3 C2 C 0 1 N N N 61.368 -27.330 -10.606 1.568 0.926 0.050 C3 C9C 2 C9C C4 C3 C 0 1 Y N N 61.721 -26.803 -9.222 0.137 0.553 0.034 C4 C9C 3 C9C C5 C4 C 0 1 Y N N 60.725 -26.092 -8.530 -0.238 -0.784 0.185 C5 C9C 4 C9C C6 C5 C 0 1 Y N N 60.921 -25.550 -7.258 -1.571 -1.132 0.170 C6 C9C 5 C9C C7 C6 C 0 1 Y N N 62.130 -25.719 -6.586 -2.547 -0.148 0.004 C7 C9C 6 C9C C8 C7 C 0 1 Y N N 63.127 -26.474 -7.255 -2.173 1.189 -0.147 C8 C9C 7 C9C C1 C8 C 0 1 N N N 62.030 -30.254 -13.270 4.812 -0.795 0.398 C1 C9C 8 C9C O1 O1 O 0 1 N N N 61.092 -31.404 -13.631 4.695 -1.660 -0.734 O1 C9C 9 C9C O2 O2 O 0 1 N N N 62.274 -27.974 -11.630 2.510 -0.024 0.206 O2 C9C 10 C9C O3 O3 O 0 1 N N N 60.159 -27.242 -10.862 1.894 2.089 -0.076 O3 C9C 11 C9C C9 C9 C 0 1 Y N N 62.938 -26.984 -8.548 -0.840 1.537 -0.127 C9 C9C 12 C9C C10 C10 C 0 1 N N N 62.321 -25.169 -5.163 -3.979 -0.521 -0.012 C10 C9C 13 C9C O4 O4 O 0 1 N N N 63.523 -24.873 -4.897 -4.920 0.428 -0.173 O4 C9C 14 C9C H1 H1 H 0 1 N N N 62.026 -28.140 -13.725 4.049 1.117 1.031 H1 C9C 15 C9C H2 H2 H 0 1 N N N 60.626 -28.696 -12.745 4.125 0.904 -0.734 H2 C9C 16 C9C H3 H3 H 0 1 N N N 59.764 -25.959 -9.004 0.518 -1.545 0.313 H3 C9C 17 C9C H4 H4 H 0 1 N N N 60.124 -24.992 -6.788 -1.861 -2.165 0.287 H4 C9C 18 C9C H5 H5 H 0 1 N N N 64.064 -26.663 -6.752 -2.928 1.950 -0.276 H5 C9C 19 C9C H6 H6 H 0 1 N N N 62.614 -30.645 -12.424 5.844 -0.457 0.492 H6 C9C 20 C9C H7 H7 H 0 1 N N N 62.681 -30.158 -14.151 4.523 -1.335 1.299 H7 C9C 21 C9C H8 H8 H 0 1 N N N 61.603 -32.180 -13.830 5.251 -2.450 -0.684 H8 C9C 22 C9C H9 H9 H 0 1 N N N 63.740 -27.523 -9.031 -0.550 2.571 -0.240 H9 C9C 23 C9C H12 H12 H 0 1 N N N 63.744 -25.192 -4.030 -5.842 0.136 -0.177 H12 C9C 24 C9C O5 O5 O 0 1 N N N 61.751 -25.872 -4.055 -4.304 -1.684 0.119 O5 C9C 25 # # 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 C9C O1 C1 SING N N 1 C9C C1 C2 SING N N 2 C9C C2 O2 SING N N 3 C9C O2 C3 SING N N 4 C9C O3 C3 DOUB N N 5 C9C C3 C4 SING N N 6 C9C C4 C9 DOUB Y N 7 C9C C4 C5 SING Y N 8 C9C C9 C8 SING Y N 9 C9C C5 C6 DOUB Y N 10 C9C C6 C7 SING Y N 11 C9C C8 C7 DOUB Y N 12 C9C C7 C10 SING N N 13 C9C C10 O4 SING N N 14 C9C C2 H1 SING N N 15 C9C C2 H2 SING N N 16 C9C C5 H3 SING N N 17 C9C C6 H4 SING N N 18 C9C C8 H5 SING N N 19 C9C C1 H6 SING N N 20 C9C C1 H7 SING N N 21 C9C O1 H8 SING N N 22 C9C C9 H9 SING N N 23 C9C O4 H12 SING N N 24 C9C C10 O5 DOUB N N 25 # # 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 C9C InChI InChI 1.03 "InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)" C9C InChIKey InChI 1.03 BCBHDSLDGBIFIX-UHFFFAOYSA-N C9C SMILES_CANONICAL CACTVS 3.385 "OCCOC(=O)c1ccc(cc1)C(O)=O" C9C SMILES CACTVS 3.385 "OCCOC(=O)c1ccc(cc1)C(O)=O" C9C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)O)C(=O)OCCO" C9C SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)O)C(=O)OCCO" # _pdbx_chem_comp_identifier.comp_id C9C _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 "4-(2-hydroxyethyloxycarbonyl)benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C9C "Create component" 2019-04-16 PDBJ C9C "Initial release" 2020-04-15 RCSB C9C "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id C9C _pdbx_chem_comp_synonyms.name "monohydroxyethyl terephthalate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##