data_SR4 # _chem_comp.id SR4 _chem_comp.name "2,3-dihydro-1-benzoxepine-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-11 _chem_comp.pdbx_modified_date 2020-07-17 _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 190.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SR4 _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 5R9K _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 SR4 C4 C1 C 0 1 N N N 48.748 115.951 32.261 0.841 2.619 0.142 C4 SR4 1 SR4 C5 C2 C 0 1 Y N N 51.111 115.872 32.268 1.288 0.311 0.480 C5 SR4 2 SR4 C6 C3 C 0 1 Y N N 51.884 116.683 33.103 2.563 -0.222 0.534 C6 SR4 3 SR4 C7 C4 C 0 1 Y N N 53.100 117.165 32.628 2.817 -1.459 -0.032 C7 SR4 4 SR4 C8 C5 C 0 1 Y N N 53.545 116.840 31.343 1.803 -2.167 -0.651 C8 SR4 5 SR4 C10 C6 C 0 1 Y N N 51.529 115.547 30.965 0.261 -0.403 -0.148 C10 SR4 6 SR4 C C7 C 0 1 N N N 51.277 113.730 29.229 -2.272 -0.610 0.194 C SR4 7 SR4 O O1 O 0 1 N N N 50.511 113.331 28.200 -3.382 -0.119 0.151 O SR4 8 SR4 C1 C8 C 0 1 N N N 50.646 114.785 30.057 -1.095 0.189 -0.198 C1 SR4 9 SR4 C2 C9 C 0 1 N N N 49.362 115.151 29.909 -1.246 1.467 -0.606 C2 SR4 10 SR4 C3 C10 C 0 1 N N N 48.738 116.233 30.746 -0.030 2.242 -1.051 C3 SR4 11 SR4 C9 C11 C 0 1 Y N N 52.763 116.031 30.515 0.525 -1.645 -0.713 C9 SR4 12 SR4 O1 O2 O 0 1 N N N 52.357 113.127 29.400 -2.114 -1.885 0.601 O1 SR4 13 SR4 O2 O3 O 0 1 N N N 49.924 115.374 32.768 1.012 1.522 1.029 O2 SR4 14 SR4 H1 H1 H 0 1 N N N 48.588 116.906 32.783 1.818 2.941 -0.219 H1 SR4 15 SR4 H2 H2 H 0 1 N N N 47.914 115.268 32.483 0.371 3.442 0.680 H2 SR4 16 SR4 H3 H3 H 0 1 N N N 51.544 116.931 34.098 3.359 0.326 1.016 H3 SR4 17 SR4 H4 H4 H 0 1 N N N 53.707 117.797 33.259 3.813 -1.874 0.011 H4 SR4 18 SR4 H5 H5 H 0 1 N N N 54.494 117.215 30.990 2.011 -3.132 -1.089 H5 SR4 19 SR4 H6 H6 H 0 1 N N N 48.759 114.652 29.165 -2.222 1.929 -0.613 H6 SR4 20 SR4 H7 H7 H 0 1 N N N 49.289 117.168 30.566 -0.351 3.150 -1.561 H7 SR4 21 SR4 H8 H8 H 0 1 N N N 47.693 116.356 30.426 0.551 1.631 -1.741 H8 SR4 22 SR4 H9 H9 H 0 1 N N N 53.112 115.778 29.525 -0.265 -2.200 -1.197 H9 SR4 23 SR4 H10 H10 H 0 1 N N N 52.453 112.455 28.736 -2.914 -2.369 0.848 H10 SR4 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 SR4 O C DOUB N N 1 SR4 C O1 SING N N 2 SR4 C C1 SING N N 3 SR4 C2 C1 DOUB N N 4 SR4 C2 C3 SING N N 5 SR4 C1 C10 SING N N 6 SR4 C9 C10 DOUB Y N 7 SR4 C9 C8 SING Y N 8 SR4 C3 C4 SING N N 9 SR4 C10 C5 SING Y N 10 SR4 C8 C7 DOUB Y N 11 SR4 C4 O2 SING N N 12 SR4 C5 O2 SING N N 13 SR4 C5 C6 DOUB Y N 14 SR4 C7 C6 SING Y N 15 SR4 C4 H1 SING N N 16 SR4 C4 H2 SING N N 17 SR4 C6 H3 SING N N 18 SR4 C7 H4 SING N N 19 SR4 C8 H5 SING N N 20 SR4 C2 H6 SING N N 21 SR4 C3 H7 SING N N 22 SR4 C3 H8 SING N N 23 SR4 C9 H9 SING N N 24 SR4 O1 H10 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 SR4 InChI InChI 1.03 "InChI=1S/C11H10O3/c12-11(13)9-5-3-7-14-10-6-2-1-4-8(9)10/h1-2,4-6H,3,7H2,(H,12,13)" SR4 InChIKey InChI 1.03 LEBOEWTWNOALHV-UHFFFAOYSA-N SR4 SMILES_CANONICAL CACTVS 3.385 "OC(=O)C1=CCCOc2ccccc12" SR4 SMILES CACTVS 3.385 "OC(=O)C1=CCCOc2ccccc12" SR4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=CCCO2)C(=O)O" SR4 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=CCCO2)C(=O)O" # _pdbx_chem_comp_identifier.comp_id SR4 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2,3-dihydro-1-benzoxepine-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 SR4 "Create component" 2020-03-11 RCSB SR4 "Initial release" 2020-07-22 RCSB ##