data_7R7 # _chem_comp.id 7R7 _chem_comp.name "(5R)-5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N O4 S" _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 253.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7R7 _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 5U0D _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 7R7 C17 C1 C 0 1 Y N N -2.654 4.006 14.425 -0.474 1.183 -0.164 C17 7R7 1 7R7 C16 C2 C 0 1 Y N N -2.683 5.269 13.851 -1.741 1.691 0.047 C16 7R7 2 7R7 C12 C3 C 0 1 Y N N -5.044 5.311 14.140 -2.657 -0.523 -0.116 C12 7R7 3 7R7 C8 C4 C 0 1 Y N N -3.798 3.373 14.866 -0.293 -0.174 -0.351 C8 7R7 4 7R7 C13 C5 C 0 1 Y N N -3.888 5.921 13.704 -2.836 0.839 0.071 C13 7R7 5 7R7 C9 C6 C 0 1 Y N N -4.987 4.056 14.720 -1.384 -1.031 -0.323 C9 7R7 6 7R7 C2 C7 C 0 1 N N N -4.532 0.913 14.807 1.702 -1.202 0.715 C2 7R7 7 7R7 C4 C8 C 0 1 N N N -5.314 1.085 16.758 2.966 0.428 -0.102 C4 7R7 8 7R7 C7 C9 C 0 1 N N R -3.728 1.989 15.490 1.091 -0.724 -0.586 C7 7R7 9 7R7 C15 C10 C 0 1 N N N -2.924 7.743 12.519 -4.192 2.751 0.465 C15 7R7 10 7R7 C11 C11 C 0 1 N N N -6.821 4.071 16.201 -2.374 -3.187 -0.475 C11 7R7 11 7R7 N3 N1 N 0 1 N N N -5.435 0.398 15.664 2.805 -0.448 0.897 N3 7R7 12 7R7 O1 O1 O 0 1 N N N -4.349 0.596 13.630 1.284 -2.076 1.444 O1 7R7 13 7R7 O5 O2 O 0 1 N N N -4.280 1.950 16.797 1.995 0.334 -1.027 O5 7R7 14 7R7 O14 O3 O 0 1 N N N -4.096 7.194 13.142 -4.083 1.339 0.279 O14 7R7 15 7R7 O10 O4 O 0 1 N N N -6.124 3.431 15.130 -1.205 -2.365 -0.506 O10 7R7 16 7R7 S6 S1 S 0 1 N N N -6.196 0.991 18.136 4.263 1.542 -0.193 S6 7R7 17 7R7 H1 H1 H 0 1 N N N -1.705 3.502 14.530 0.377 1.849 -0.187 H1 7R7 18 7R7 H2 H2 H 0 1 N N N -1.767 5.738 13.522 -1.880 2.752 0.193 H2 7R7 19 7R7 H3 H3 H 0 1 N N N -5.994 5.812 14.029 -3.508 -1.189 -0.094 H3 7R7 20 7R7 H4 H4 H 0 1 N N N -2.675 1.674 15.521 1.061 -1.533 -1.315 H4 7R7 21 7R7 H5 H5 H 0 1 N N N -3.159 8.734 12.104 -5.238 3.017 0.621 H5 7R7 22 7R7 H6 H6 H 0 1 N N N -2.123 7.840 13.266 -3.608 3.050 1.336 H6 7R7 23 7R7 H7 H7 H 0 1 N N N -2.592 7.076 11.710 -3.815 3.265 -0.419 H7 7R7 24 7R7 H8 H8 H 0 1 N N N -7.719 3.489 16.454 -2.862 -3.087 0.495 H8 7R7 25 7R7 H9 H9 H 0 1 N N N -6.164 4.132 17.081 -3.061 -2.872 -1.260 H9 7R7 26 7R7 H10 H10 H 0 1 N N N -7.116 5.085 15.892 -2.092 -4.227 -0.634 H10 7R7 27 7R7 H11 H11 H 0 1 N N N -6.068 -0.357 15.492 3.405 -0.529 1.655 H11 7R7 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 7R7 C15 O14 SING N N 1 7R7 O14 C13 SING N N 2 7R7 O1 C2 DOUB N N 3 7R7 C13 C16 DOUB Y N 4 7R7 C13 C12 SING Y N 5 7R7 C16 C17 SING Y N 6 7R7 C12 C9 DOUB Y N 7 7R7 C17 C8 DOUB Y N 8 7R7 C9 C8 SING Y N 9 7R7 C9 O10 SING N N 10 7R7 C2 C7 SING N N 11 7R7 C2 N3 SING N N 12 7R7 C8 C7 SING N N 13 7R7 O10 C11 SING N N 14 7R7 C7 O5 SING N N 15 7R7 N3 C4 SING N N 16 7R7 C4 O5 SING N N 17 7R7 C4 S6 DOUB N N 18 7R7 C17 H1 SING N N 19 7R7 C16 H2 SING N N 20 7R7 C12 H3 SING N N 21 7R7 C7 H4 SING N N 22 7R7 C15 H5 SING N N 23 7R7 C15 H6 SING N N 24 7R7 C15 H7 SING N N 25 7R7 C11 H8 SING N N 26 7R7 C11 H9 SING N N 27 7R7 C11 H10 SING N N 28 7R7 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 7R7 SMILES ACDLabs 12.01 "c2c(C1C(NC(O1)=S)=O)c(cc(c2)OC)OC" 7R7 InChI InChI 1.03 "InChI=1S/C11H11NO4S/c1-14-6-3-4-7(8(5-6)15-2)9-10(13)12-11(17)16-9/h3-5,9H,1-2H3,(H,12,13,17)/t9-/m1/s1" 7R7 InChIKey InChI 1.03 OLPJWIMQEIBDQP-SECBINFHSA-N 7R7 SMILES_CANONICAL CACTVS 3.385 "COc1ccc([C@H]2OC(=S)NC2=O)c(OC)c1" 7R7 SMILES CACTVS 3.385 "COc1ccc([CH]2OC(=S)NC2=O)c(OC)c1" 7R7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)OC)[C@@H]2C(=O)NC(=S)O2" 7R7 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)OC)C2C(=O)NC(=S)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 7R7 "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one" 7R7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{R})-5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7R7 "Create component" 2016-11-30 RCSB 7R7 "Initial release" 2017-08-30 RCSB #