data_5WY # _chem_comp.id 5WY _chem_comp.name 2,3-dihydro-1,4-benzodioxine-5-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-17 _chem_comp.pdbx_modified_date 2016-01-08 _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 179.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5WY _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 5FE4 _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 5WY CAE C1 C 0 1 Y N N 8.154 -5.674 32.327 1.369 1.673 0.016 CAE 5WY 1 5WY CAC C2 C 0 1 Y N N 6.838 -5.161 32.212 0.346 2.596 0.033 CAC 5WY 2 5WY CAD C3 C 0 1 Y N N 6.284 -4.342 33.217 -0.974 2.177 0.036 CAD 5WY 3 5WY CAK C4 C 0 1 Y N N 7.050 -4.069 34.325 -1.281 0.826 0.021 CAK 5WY 4 5WY OAH O1 O 0 1 N N N 6.515 -3.334 35.329 -2.586 0.437 0.032 OAH 5WY 5 5WY CAF C5 C 0 1 N N N 7.434 -2.731 36.217 -2.858 -0.913 -0.359 CAF 5WY 6 5WY CAG C6 C 0 1 N N N 8.368 -3.797 36.682 -1.862 -1.832 0.362 CAG 5WY 7 5WY OAI O2 O 0 1 N N N 9.113 -4.339 35.558 -0.538 -1.446 -0.021 OAI 5WY 8 5WY CAM C7 C 0 1 Y N N 8.384 -4.601 34.443 -0.259 -0.117 -0.000 CAM 5WY 9 5WY CAL C8 C 0 1 Y N N 8.977 -5.421 33.443 1.076 0.307 -0.002 CAL 5WY 10 5WY CAJ C9 C 0 1 N N N 10.319 -5.967 33.466 2.168 -0.685 -0.027 CAJ 5WY 11 5WY OAB O3 O 0 1 N N N 10.779 -6.548 32.488 1.910 -1.873 -0.042 OAB 5WY 12 5WY NAA N1 N 0 1 N N N 11.120 -5.718 34.491 3.451 -0.274 -0.034 NAA 5WY 13 5WY H1 H1 H 0 1 N N N 8.543 -6.285 31.526 2.397 2.006 0.010 H1 5WY 14 5WY H2 H2 H 0 1 N N N 6.249 -5.402 31.339 0.575 3.651 0.046 H2 5WY 15 5WY H3 H3 H 0 1 N N N 5.286 -3.941 33.119 -1.769 2.908 0.050 H3 5WY 16 5WY H4 H4 H 0 1 N N N 7.995 -1.940 35.698 -3.876 -1.180 -0.075 H4 5WY 17 5WY H5 H5 H 0 1 N N N 6.899 -2.299 37.076 -2.738 -1.015 -1.438 H5 5WY 18 5WY H6 H6 H 0 1 N N N 7.791 -4.603 37.158 -1.979 -1.727 1.440 H6 5WY 19 5WY H7 H7 H 0 1 N N N 9.072 -3.370 37.412 -2.042 -2.868 0.072 H7 5WY 20 5WY H8 H8 H 0 1 N N N 12.078 -6.002 34.457 3.657 0.674 -0.022 H8 5WY 21 5WY H9 H9 H 0 1 N N N 10.767 -5.246 35.299 4.169 -0.926 -0.051 H9 5WY 22 # 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 5WY CAC CAE DOUB Y N 1 5WY CAC CAD SING Y N 2 5WY CAE CAL SING Y N 3 5WY OAB CAJ DOUB N N 4 5WY CAD CAK DOUB Y N 5 5WY CAL CAJ SING N N 6 5WY CAL CAM DOUB Y N 7 5WY CAJ NAA SING N N 8 5WY CAK CAM SING Y N 9 5WY CAK OAH SING N N 10 5WY CAM OAI SING N N 11 5WY OAH CAF SING N N 12 5WY OAI CAG SING N N 13 5WY CAF CAG SING N N 14 5WY CAE H1 SING N N 15 5WY CAC H2 SING N N 16 5WY CAD H3 SING N N 17 5WY CAF H4 SING N N 18 5WY CAF H5 SING N N 19 5WY CAG H6 SING N N 20 5WY CAG H7 SING N N 21 5WY NAA H8 SING N N 22 5WY NAA H9 SING N N 23 # 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 5WY InChI InChI 1.03 "InChI=1S/C9H9NO3/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H2,10,11)" 5WY InChIKey InChI 1.03 OIYLTYTXMKZKCR-UHFFFAOYSA-N 5WY SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cccc2OCCOc12" 5WY SMILES CACTVS 3.385 "NC(=O)c1cccc2OCCOc12" 5WY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(c2c(c1)OCCO2)C(=O)N" 5WY SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(c2c(c1)OCCO2)C(=O)N" # 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 5WY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 2,3-dihydro-1,4-benzodioxine-5-carboxamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5WY "Create component" 2015-12-17 EBI 5WY "Initial release" 2016-01-13 RCSB #