data_7QV # _chem_comp.id 7QV _chem_comp.name "(5R)-5-(2,4-dimethoxyphenyl)-1,3-oxazolidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-30 _chem_comp.pdbx_modified_date 2017-08-25 _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 237.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7QV _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 5TY9 _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 7QV C17 C1 C 0 1 Y N N -3.008 3.885 14.729 -0.365 1.265 -0.198 C17 7QV 1 7QV C16 C2 C 0 1 Y N N -3.101 5.134 14.136 -1.694 1.572 0.021 C16 7QV 2 7QV C12 C3 C 0 1 Y N N -5.443 5.080 14.481 -2.253 -0.761 -0.092 C12 7QV 3 7QV C8 C4 C 0 1 Y N N -4.112 3.219 15.194 0.024 -0.051 -0.365 C8 7QV 4 7QV C13 C5 C 0 1 Y N N -4.339 5.735 14.033 -2.641 0.559 0.075 C13 7QV 5 7QV C9 C6 C 0 1 Y N N -5.369 3.827 15.027 -0.919 -1.067 -0.307 C9 7QV 6 7QV C2 C7 C 0 1 N N N -4.644 0.777 14.968 2.168 -0.733 0.691 C2 7QV 7 7QV C4 C8 C 0 1 N N N -5.510 0.723 16.953 3.150 1.058 -0.173 C4 7QV 8 7QV C7 C9 C 0 1 N N R -3.914 1.823 15.746 1.474 -0.381 -0.610 C7 7QV 9 7QV C15 C10 C 0 1 N N N -3.363 7.564 12.828 -4.276 2.243 0.455 C15 7QV 10 7QV C11 C11 C 0 1 N N N -7.046 3.608 16.694 -1.560 -3.354 -0.408 C11 7QV 11 7QV N3 N1 N 0 1 N N N -5.529 0.154 15.773 3.140 0.188 0.844 N3 7QV 12 7QV O1 O1 O 0 1 N N N -4.469 0.570 13.761 1.900 -1.648 1.440 O1 7QV 13 7QV O6 O2 O 0 1 N N N -6.123 0.511 17.955 3.934 1.982 -0.264 O6 7QV 14 7QV O5 O3 O 0 1 N N N -4.497 1.641 17.045 2.196 0.796 -1.081 O5 7QV 15 7QV O14 O4 O 0 1 N N N -4.578 7.010 13.472 -3.948 0.862 0.292 O14 7QV 16 7QV O10 O5 O 0 1 N N N -6.494 3.104 15.418 -0.535 -2.361 -0.470 O10 7QV 17 7QV H1 H1 H 0 1 N N N -2.037 3.423 14.828 0.370 2.054 -0.244 H1 7QV 18 7QV H2 H2 H 0 1 N N N -2.218 5.630 13.760 -1.996 2.600 0.152 H2 7QV 19 7QV H3 H3 H 0 1 N N N -6.406 5.562 14.404 -2.989 -1.551 -0.046 H3 7QV 20 7QV H4 H4 H 0 1 N N N -2.840 1.587 15.768 1.564 -1.199 -1.325 H4 7QV 21 7QV H5 H5 H 0 1 N N N -3.590 8.554 12.405 -3.737 2.645 1.313 H5 7QV 22 7QV H6 H6 H 0 1 N N N -2.563 7.660 13.577 -3.993 2.792 -0.443 H6 7QV 23 7QV H7 H7 H 0 1 N N N -3.034 6.889 12.024 -5.349 2.345 0.621 H7 7QV 24 7QV H8 H8 H 0 1 N N N -7.930 3.016 16.971 -2.296 -3.166 -1.190 H8 7QV 25 7QV H9 H9 H 0 1 N N N -6.284 3.520 17.483 -1.120 -4.340 -0.554 H9 7QV 26 7QV H10 H10 H 0 1 N N N -7.334 4.663 16.578 -2.047 -3.314 0.566 H10 7QV 27 7QV H11 H11 H 0 1 N N N -6.107 -0.619 15.511 3.754 0.216 1.594 H11 7QV 28 # 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 7QV C15 O14 SING N N 1 7QV O14 C13 SING N N 2 7QV O1 C2 DOUB N N 3 7QV C13 C16 DOUB Y N 4 7QV C13 C12 SING Y N 5 7QV C16 C17 SING Y N 6 7QV C12 C9 DOUB Y N 7 7QV C17 C8 DOUB Y N 8 7QV C2 C7 SING N N 9 7QV C2 N3 SING N N 10 7QV C9 C8 SING Y N 11 7QV C9 O10 SING N N 12 7QV C8 C7 SING N N 13 7QV O10 C11 SING N N 14 7QV C7 O5 SING N N 15 7QV N3 C4 SING N N 16 7QV C4 O5 SING N N 17 7QV C4 O6 DOUB N N 18 7QV C17 H1 SING N N 19 7QV C16 H2 SING N N 20 7QV C12 H3 SING N N 21 7QV C7 H4 SING N N 22 7QV C15 H5 SING N N 23 7QV C15 H6 SING N N 24 7QV C15 H7 SING N N 25 7QV C11 H8 SING N N 26 7QV C11 H9 SING N N 27 7QV C11 H10 SING N N 28 7QV N3 H11 SING N N 29 # 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 7QV SMILES ACDLabs 12.01 "c2c(C1C(NC(O1)=O)=O)c(cc(c2)OC)OC" 7QV InChI InChI 1.03 "InChI=1S/C11H11NO5/c1-15-6-3-4-7(8(5-6)16-2)9-10(13)12-11(14)17-9/h3-5,9H,1-2H3,(H,12,13,14)/t9-/m1/s1" 7QV InChIKey InChI 1.03 DYQPYOADVGRZGW-SECBINFHSA-N 7QV SMILES_CANONICAL CACTVS 3.385 "COc1ccc([C@H]2OC(=O)NC2=O)c(OC)c1" 7QV SMILES CACTVS 3.385 "COc1ccc([CH]2OC(=O)NC2=O)c(OC)c1" 7QV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)OC)[C@@H]2C(=O)NC(=O)O2" 7QV SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)OC)C2C(=O)NC(=O)O2" # 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 7QV "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-5-(2,4-dimethoxyphenyl)-1,3-oxazolidine-2,4-dione" 7QV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{R})-5-(2,4-dimethoxyphenyl)-1,3-oxazolidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7QV "Create component" 2016-11-30 RCSB 7QV "Initial release" 2017-08-30 RCSB #