data_I2E # _chem_comp.id I2E _chem_comp.name "3-(1,3-benzodioxol-5-yl)propanoic acid" _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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-07 _chem_comp.pdbx_modified_date 2014-09-05 _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 I2E _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 4AHR _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 I2E C4 C4 C 0 1 Y N N 8.952 -16.609 1.821 -2.502 -0.629 -0.197 C4 I2E 1 I2E C5 C5 C 0 1 Y N N 9.082 -17.784 2.579 -1.674 -1.738 -0.149 C5 I2E 2 I2E C6 C6 C 0 1 Y N N 8.059 -18.726 2.499 -0.336 -1.590 0.165 C6 I2E 3 I2E C3 C3 C 0 1 Y N N 7.883 -16.369 1.015 -1.983 0.635 0.072 C3 I2E 4 I2E C2 C2 C 0 1 Y N N 6.869 -17.281 0.909 -0.641 0.776 0.386 C2 I2E 5 I2E C1 C1 C 0 1 Y N N 6.974 -18.449 1.657 0.179 -0.335 0.432 C1 I2E 6 I2E C7 C7 C 0 1 N N N 5.836 -19.397 1.449 1.639 -0.179 0.775 C7 I2E 7 I2E C8 C8 C 0 1 N N N 4.758 -19.400 2.525 2.442 0.044 -0.508 C8 I2E 8 I2E C9 C9 C 0 1 N N N 3.586 -18.766 1.794 3.902 0.200 -0.166 C9 I2E 9 I2E O1 O1 O 0 1 N N N 3.668 -18.481 0.537 4.801 0.407 -1.141 O1 I2E 10 I2E C20 C20 C 0 1 N N N 9.360 -14.922 0.528 -4.209 0.794 0.028 C20 I2E 11 I2E O2 O2 O 0 1 N N N 2.657 -18.604 2.630 4.262 0.140 0.986 O2 I2E 12 I2E O4 O4 O 0 1 N N N 9.834 -15.515 1.724 -3.834 -0.504 -0.470 O4 I2E 13 I2E O3 O3 O 0 1 N N N 7.975 -15.174 0.342 -2.988 1.552 -0.038 O3 I2E 14 I2E H5 H5 H 0 1 N N N 9.947 -17.952 3.204 -2.074 -2.720 -0.357 H5 I2E 15 I2E H6 H6 H 0 1 N N N 8.101 -19.642 3.069 0.308 -2.456 0.203 H6 I2E 16 I2E H2 H2 H 0 1 N N N 6.018 -17.101 0.268 -0.236 1.755 0.595 H2 I2E 17 I2E H71C H71C H 0 0 N N N 5.356 -19.140 0.493 1.767 0.677 1.437 H71C I2E 18 I2E H72C H72C H 0 0 N N N 6.253 -20.413 1.388 1.993 -1.081 1.273 H72C I2E 19 I2E H81C H81C H 0 0 N N N 4.520 -20.423 2.851 2.314 -0.812 -1.171 H81C I2E 20 I2E H82C H82C H 0 0 N N N 5.059 -18.799 3.395 2.088 0.946 -1.007 H82C I2E 21 I2E H1 H1 H 0 1 N N N 2.856 -18.082 0.249 5.725 0.501 -0.872 H1 I2E 22 I2E H201 H201 H 0 0 N N N 9.523 -13.835 0.577 -4.974 1.241 -0.607 H201 I2E 23 I2E H202 H202 H 0 0 N N N 9.918 -15.338 -0.324 -4.557 0.723 1.058 H202 I2E 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 I2E C4 C5 SING Y N 1 I2E C4 C3 DOUB Y N 2 I2E C4 O4 SING N N 3 I2E C5 C6 DOUB Y N 4 I2E C6 C1 SING Y N 5 I2E C3 C2 SING Y N 6 I2E C3 O3 SING N N 7 I2E C2 C1 DOUB Y N 8 I2E C1 C7 SING N N 9 I2E C7 C8 SING N N 10 I2E C8 C9 SING N N 11 I2E C9 O1 SING N N 12 I2E C9 O2 DOUB N N 13 I2E C20 O4 SING N N 14 I2E C20 O3 SING N N 15 I2E C5 H5 SING N N 16 I2E C6 H6 SING N N 17 I2E C2 H2 SING N N 18 I2E C7 H71C SING N N 19 I2E C7 H72C SING N N 20 I2E C8 H81C SING N N 21 I2E C8 H82C SING N N 22 I2E O1 H1 SING N N 23 I2E C20 H201 SING N N 24 I2E C20 H202 SING 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 I2E SMILES ACDLabs 12.01 "O=C(O)CCc1ccc2OCOc2c1" I2E InChI InChI 1.03 "InChI=1S/C10H10O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1,3,5H,2,4,6H2,(H,11,12)" I2E InChIKey InChI 1.03 UIYJGLLTSVRSBM-UHFFFAOYSA-N I2E SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCc1ccc2OCOc2c1" I2E SMILES CACTVS 3.385 "OC(=O)CCc1ccc2OCOc2c1" I2E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1CCC(=O)O)OCO2" I2E SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1CCC(=O)O)OCO2" # 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 I2E "SYSTEMATIC NAME" ACDLabs 12.01 "3-(1,3-benzodioxol-5-yl)propanoic acid" I2E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(1,3-benzodioxol-5-yl)propanoic 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 I2E "Create component" 2012-02-07 EBI I2E "Initial release" 2012-12-14 RCSB I2E "Modify descriptor" 2014-09-05 RCSB #