data_15N # _chem_comp.id 15N _chem_comp.name "(2R)-2,3-dihydro-1,4-benzodioxine-2-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 2012-10-14 _chem_comp.pdbx_modified_date 2013-07-12 _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 15N _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 4G5F _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 15N OAA OAA O 0 1 N N N 0.802 -11.841 35.082 -3.776 -0.460 0.355 OAA 15N 1 15N CAJ CAJ C 0 1 N N N 0.567 -12.038 33.872 -2.727 0.320 0.051 CAJ 15N 2 15N OAB OAB O 0 1 N N N 0.012 -12.995 33.432 -2.901 1.377 -0.507 OAB 15N 3 15N CAM CAM C 0 1 N N R 1.032 -10.852 33.049 -1.331 -0.124 0.404 CAM 15N 4 15N OAI OAI O 0 1 N N N 1.012 -11.215 31.689 -0.395 0.904 0.061 OAI 15N 5 15N CAL CAL C 0 1 Y N N 1.642 -10.326 30.880 0.919 0.553 0.042 CAL 15N 6 15N CAF CAF C 0 1 Y N N 1.455 -10.494 29.535 1.889 1.544 0.079 CAF 15N 7 15N CAD CAD C 0 1 Y N N 2.044 -9.619 28.652 3.228 1.203 0.056 CAD 15N 8 15N CAC CAC C 0 1 Y N N 2.815 -8.593 29.110 3.605 -0.125 -0.006 CAC 15N 9 15N CAE CAE C 0 1 Y N N 2.979 -8.394 30.461 2.644 -1.118 -0.042 CAE 15N 10 15N CAK CAK C 0 1 Y N N 2.381 -9.247 31.347 1.298 -0.783 -0.017 CAK 15N 11 15N OAH OAH O 0 1 N N N 2.564 -9.001 32.678 0.363 -1.771 -0.045 OAH 15N 12 15N CAG CAG C 0 1 N N N 2.086 -9.945 33.610 -0.971 -1.385 -0.393 CAG 15N 13 15N H1 H1 H 0 1 N N N 0.470 -12.570 35.592 -4.652 -0.133 0.109 H1 15N 14 15N H2 H2 H 0 1 N N N 0.147 -10.202 33.114 -1.271 -0.335 1.472 H2 15N 15 15N H3 H3 H 0 1 N N N 0.848 -11.309 29.169 1.597 2.583 0.126 H3 15N 16 15N H4 H4 H 0 1 N N N 1.895 -9.746 27.590 3.982 1.976 0.085 H4 15N 17 15N H5 H5 H 0 1 N N N 3.300 -7.932 28.408 4.652 -0.388 -0.026 H5 15N 18 15N H6 H6 H 0 1 N N N 3.576 -7.569 30.820 2.941 -2.155 -0.090 H6 15N 19 15N H7 H7 H 0 1 N N N 2.932 -10.561 33.948 -1.663 -2.189 -0.142 H7 15N 20 15N H8 H8 H 0 1 N N N 1.660 -9.404 34.468 -1.025 -1.173 -1.461 H8 15N 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 15N CAD CAC DOUB Y N 1 15N CAD CAF SING Y N 2 15N CAC CAE SING Y N 3 15N CAF CAL DOUB Y N 4 15N CAE CAK DOUB Y N 5 15N CAL CAK SING Y N 6 15N CAL OAI SING N N 7 15N CAK OAH SING N N 8 15N OAI CAM SING N N 9 15N OAH CAG SING N N 10 15N CAM CAG SING N N 11 15N CAM CAJ SING N N 12 15N OAB CAJ DOUB N N 13 15N CAJ OAA SING N N 14 15N OAA H1 SING N N 15 15N CAM H2 SING N N 16 15N CAF H3 SING N N 17 15N CAD H4 SING N N 18 15N CAC H5 SING N N 19 15N CAE H6 SING N N 20 15N CAG H7 SING N N 21 15N CAG 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 15N SMILES ACDLabs 12.01 "O=C(O)C1Oc2ccccc2OC1" 15N InChI InChI 1.03 "InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)/t8-/m1/s1" 15N InChIKey InChI 1.03 HMBHAQMOBKLWRX-MRVPVSSYSA-N 15N SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@H]1COc2ccccc2O1" 15N SMILES CACTVS 3.370 "OC(=O)[CH]1COc2ccccc2O1" 15N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)OC[C@@H](O2)C(=O)O" 15N SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)OCC(O2)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 15N "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid" 15N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R)-2,3-dihydro-1,4-benzodioxine-3-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 15N "Create component" 2012-10-14 RCSB 15N "Initial release" 2013-07-17 RCSB #