data_53E # _chem_comp.id 53E _chem_comp.name "2,3-dihydro-1,4-benzodioxine-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-21 _chem_comp.pdbx_modified_date 2015-09-04 _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 180.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 53E _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 5CQ5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 53E C01 C1 C 0 1 N N N 22.873 49.031 39.094 -2.863 0.945 0.358 C01 53E 1 53E C02 C2 C 0 1 N N N 21.994 48.333 40.113 -1.855 1.852 -0.361 C02 53E 2 53E O03 O1 O 0 1 N N N 22.267 46.959 40.264 -0.536 1.447 0.023 O03 53E 3 53E C04 C3 C 0 1 Y N N 23.624 46.592 40.005 -0.276 0.114 0.001 C04 53E 4 53E C05 C4 C 0 1 Y N N 24.053 45.214 40.208 1.055 -0.328 0.005 C05 53E 5 53E C06 C5 C 0 1 Y N N 25.333 44.876 39.960 1.329 -1.699 -0.013 C06 53E 6 53E C07 C6 C 0 1 Y N N 26.251 45.842 39.497 0.293 -2.607 -0.033 C07 53E 7 53E C08 C7 C 0 1 Y N N 25.832 47.174 39.299 -1.020 -2.170 -0.037 C08 53E 8 53E C09 C8 C 0 1 Y N N 24.535 47.527 39.549 -1.309 -0.814 -0.021 C09 53E 9 53E O10 O2 O 0 1 N N N 24.197 48.828 39.330 -2.609 -0.408 -0.034 O10 53E 10 53E C11 C9 C 0 1 N N N 23.098 44.094 40.715 2.159 0.648 0.026 C11 53E 11 53E O12 O3 O 0 1 N N N 23.385 43.492 41.732 3.437 0.219 0.030 O12 53E 12 53E O13 O4 O 0 1 N N N 21.957 43.742 40.047 1.918 1.839 0.041 O13 53E 13 53E H1 H1 H 0 1 N N N 22.668 50.111 39.131 -2.743 1.045 1.437 H1 53E 14 53E H2 H2 H 0 1 N N N 22.629 48.646 38.093 -3.877 1.226 0.073 H2 53E 15 53E H3 H3 H 0 1 N N N 22.139 48.823 41.087 -1.972 1.749 -1.440 H3 53E 16 53E H4 H4 H 0 1 N N N 20.946 48.444 39.799 -2.020 2.889 -0.070 H4 53E 17 53E H5 H5 H 0 1 N N N 25.659 43.858 40.117 2.352 -2.045 -0.012 H5 53E 18 53E H6 H6 H 0 1 N N N 27.274 45.562 39.294 0.507 -3.665 -0.045 H6 53E 19 53E H7 H7 H 0 1 N N N 26.536 47.915 38.950 -1.825 -2.890 -0.052 H7 53E 20 53E H8 H8 H 0 1 N N N 22.725 42.832 41.907 4.127 0.897 0.044 H8 53E 21 # 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 53E C01 O10 SING N N 1 53E C01 C02 SING N N 2 53E C08 C07 DOUB Y N 3 53E C08 C09 SING Y N 4 53E O10 C09 SING N N 5 53E C07 C06 SING Y N 6 53E C09 C04 DOUB Y N 7 53E C06 C05 DOUB Y N 8 53E C04 C05 SING Y N 9 53E C04 O03 SING N N 10 53E O13 C11 DOUB N N 11 53E C02 O03 SING N N 12 53E C05 C11 SING N N 13 53E C11 O12 SING N N 14 53E C01 H1 SING N N 15 53E C01 H2 SING N N 16 53E C02 H3 SING N N 17 53E C02 H4 SING N N 18 53E C06 H5 SING N N 19 53E C07 H6 SING N N 20 53E C08 H7 SING N N 21 53E O12 H8 SING N N 22 # 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 53E SMILES ACDLabs 12.01 "C1Oc2c(OC1)c(C(O)=O)ccc2" 53E InChI InChI 1.03 "InChI=1S/C9H8O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H,10,11)" 53E InChIKey InChI 1.03 VCLSWKVAHAJSFL-UHFFFAOYSA-N 53E SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc2OCCOc12" 53E SMILES CACTVS 3.385 "OC(=O)c1cccc2OCCOc12" 53E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c2c(c1)OCCO2)C(=O)O" 53E SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c2c(c1)OCCO2)C(=O)O" # 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 53E "SYSTEMATIC NAME" ACDLabs 12.01 "2,3-dihydro-1,4-benzodioxine-5-carboxylic acid" 53E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,3-dihydro-1,4-benzodioxine-5-carboxylic 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 53E "Create component" 2015-07-21 EBI 53E "Initial release" 2015-09-09 RCSB #