data_856 # _chem_comp.id 856 _chem_comp.name "O 4-(2-hydroxyethyl) O 1-methyl benzene-1,4-dicarboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-19 _chem_comp.pdbx_modified_date 2017-12-15 _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 224.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 856 _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 5XH3 _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 856 C13 C1 C 0 1 N N N -22.941 -9.084 3.322 5.215 0.799 -0.382 C13 856 1 856 C15 C2 C 0 1 Y N N -23.084 -13.371 5.525 -0.437 -1.541 0.114 C15 856 2 856 C01 C3 C 0 1 N N N -23.730 -16.712 10.658 -5.904 -0.000 0.132 C01 856 3 856 O02 O1 O 0 1 N N N -23.020 -15.874 9.777 -4.520 -0.438 0.133 O02 856 4 856 C03 C4 C 0 1 N N N -23.583 -15.736 8.503 -3.578 0.514 -0.018 C03 856 5 856 O04 O2 O 0 1 N N N -24.627 -16.244 8.239 -3.905 1.676 -0.147 O04 856 6 856 C05 C5 C 0 1 Y N N -22.976 -14.689 7.580 -2.146 0.142 -0.027 C05 856 7 856 C06 C6 C 0 1 Y N N -21.843 -14.025 7.996 -1.170 1.128 -0.184 C06 856 8 856 C07 C7 C 0 1 Y N N -21.292 -13.087 7.123 0.164 0.782 -0.191 C07 856 9 856 C08 C8 C 0 1 Y N N -21.893 -12.766 5.909 0.539 -0.555 -0.043 C08 856 10 856 C09 C9 C 0 1 N N N -21.362 -11.546 5.132 1.971 -0.926 -0.050 C09 856 11 856 O10 O3 O 0 1 N N N -20.289 -11.556 4.626 2.297 -2.089 0.080 O10 856 12 856 O11 O4 O 0 1 N N N -22.224 -10.446 4.966 2.913 0.025 -0.201 O11 856 13 856 C12 C10 C 0 1 N N N -21.906 -9.224 4.413 4.297 -0.412 -0.199 C12 856 14 856 O14 O5 O 0 1 N N N -22.207 -8.686 2.224 5.090 1.665 0.748 O14 856 15 856 C16 C11 C 0 1 Y N N -23.612 -14.348 6.371 -1.771 -1.194 0.122 C16 856 16 856 H1 H1 H 0 1 N N N -23.691 -8.325 3.588 6.248 0.462 -0.469 H1 856 17 856 H2 H2 H 0 1 N N N -23.442 -10.044 3.131 4.930 1.337 -1.286 H2 856 18 856 H3 H3 H 0 1 N N N -23.582 -13.096 4.607 -0.147 -2.575 0.225 H3 856 19 856 H4 H4 H 0 1 N N N -23.209 -16.753 11.626 -6.064 0.702 0.950 H4 856 20 856 H5 H5 H 0 1 N N N -24.745 -16.313 10.805 -6.131 0.488 -0.816 H5 856 21 856 H6 H6 H 0 1 N N N -23.792 -17.724 10.231 -6.558 -0.863 0.262 H6 856 22 856 H7 H7 H 0 1 N N N -21.399 -14.223 8.960 -1.461 2.161 -0.299 H7 856 23 856 H8 H8 H 0 1 N N N -20.371 -12.595 7.397 0.919 1.544 -0.313 H8 856 24 856 H9 H9 H 0 1 N N N -20.888 -9.228 3.997 4.457 -1.115 -1.017 H9 856 25 856 H10 H10 H 0 1 N N N -21.997 -8.416 5.154 4.523 -0.900 0.749 H10 856 26 856 H11 H11 H 0 1 N N N -22.786 -8.572 1.480 5.645 2.455 0.701 H11 856 27 856 H12 H12 H 0 1 N N N -24.526 -14.852 6.093 -2.526 -1.957 0.243 H12 856 28 # 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 856 O14 C13 SING N N 1 856 C13 C12 SING N N 2 856 C12 O11 SING N N 3 856 O10 C09 DOUB N N 4 856 O11 C09 SING N N 5 856 C09 C08 SING N N 6 856 C15 C08 DOUB Y N 7 856 C15 C16 SING Y N 8 856 C08 C07 SING Y N 9 856 C16 C05 DOUB Y N 10 856 C07 C06 DOUB Y N 11 856 C05 C06 SING Y N 12 856 C05 C03 SING N N 13 856 O04 C03 DOUB N N 14 856 C03 O02 SING N N 15 856 O02 C01 SING N N 16 856 C13 H1 SING N N 17 856 C13 H2 SING N N 18 856 C15 H3 SING N N 19 856 C01 H4 SING N N 20 856 C01 H5 SING N N 21 856 C01 H6 SING N N 22 856 C06 H7 SING N N 23 856 C07 H8 SING N N 24 856 C12 H9 SING N N 25 856 C12 H10 SING N N 26 856 O14 H11 SING N N 27 856 C16 H12 SING N N 28 # 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 856 InChI InChI 1.03 "InChI=1S/C11H12O5/c1-15-10(13)8-2-4-9(5-3-8)11(14)16-7-6-12/h2-5,12H,6-7H2,1H3" 856 InChIKey InChI 1.03 DJQMYWWZWUOCBQ-UHFFFAOYSA-N 856 SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1ccc(cc1)C(=O)OCCO" 856 SMILES CACTVS 3.385 "COC(=O)c1ccc(cc1)C(=O)OCCO" 856 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)c1ccc(cc1)C(=O)OCCO" 856 SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)c1ccc(cc1)C(=O)OCCO" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 856 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{O}4-(2-hydroxyethyl) ~{O}1-methyl 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 856 "Create component" 2017-04-19 PDBJ 856 "Initial release" 2017-12-20 RCSB #