data_7R4 # _chem_comp.id 7R4 _chem_comp.name "(5R)-5-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N O S2" _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 223.315 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7R4 _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 5U0E _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 7R4 C9 C1 C 0 1 Y N N -3.108 6.885 14.064 4.427 0.968 0.283 C9 7R4 1 7R4 C8 C2 C 0 1 Y N N -4.422 6.518 14.212 3.443 1.652 -0.407 C8 7R4 2 7R4 C10 C3 C 0 1 Y N N -2.194 5.919 13.764 4.237 -0.358 0.623 C10 7R4 3 7R4 C7 C4 C 0 1 Y N N -4.842 5.214 14.084 2.268 1.011 -0.752 C7 7R4 4 7R4 C11 C5 C 0 1 Y N N -2.625 4.609 13.632 3.065 -1.001 0.272 C11 7R4 5 7R4 C6 C6 C 0 1 Y N N -3.943 4.233 13.791 2.076 -0.314 -0.407 C6 7R4 6 7R4 C2 C7 C 0 1 N N N -4.631 0.640 14.764 -1.476 -1.656 0.036 C2 7R4 7 7R4 C13 C8 C 0 1 N N N -5.722 1.298 16.598 -2.522 0.409 0.083 C13 7R4 8 7R4 C3 C9 C 0 1 N N R -3.996 2.008 14.883 -0.225 -0.861 0.337 C3 7R4 9 7R4 C5 C10 C 0 1 N N N -4.440 2.829 13.671 0.799 -1.015 -0.790 C5 7R4 10 7R4 N12 N1 N 0 1 N N N -5.558 0.336 15.676 -2.567 -0.916 -0.070 N12 7R4 11 7R4 O1 O1 O 0 1 N N N -4.318 -0.151 13.891 -1.478 -2.861 -0.102 O1 7R4 12 7R4 S14 S1 S 0 1 N N N -6.766 1.290 17.876 -3.850 1.484 -0.026 S14 7R4 13 7R4 S4 S2 S 0 1 N N N -4.659 2.650 16.418 -0.840 0.855 0.420 S4 7R4 14 7R4 H1 H1 H 0 1 N N N -2.805 7.915 14.182 5.344 1.469 0.553 H1 7R4 15 7R4 H2 H2 H 0 1 N N N -5.153 7.280 14.437 3.593 2.687 -0.676 H2 7R4 16 7R4 H3 H3 H 0 1 N N N -1.152 6.171 13.632 5.006 -0.892 1.162 H3 7R4 17 7R4 H4 H4 H 0 1 N N N -5.885 4.968 14.216 1.500 1.545 -1.291 H4 7R4 18 7R4 H5 H5 H 0 1 N N N -1.897 3.848 13.394 2.918 -2.038 0.537 H5 7R4 19 7R4 H6 H6 H 0 1 N N N -2.901 1.954 14.967 0.204 -1.163 1.292 H6 7R4 20 7R4 H7 H7 H 0 1 N N N -5.539 2.835 13.619 0.402 -0.573 -1.704 H7 7R4 21 7R4 H8 H8 H 0 1 N N N -4.032 2.376 12.755 1.000 -2.073 -0.956 H8 7R4 22 7R4 H9 H9 H 0 1 N N N -6.076 -0.519 15.673 -3.416 -1.344 -0.262 H9 7R4 23 # 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 7R4 C11 C10 DOUB Y N 1 7R4 C11 C6 SING Y N 2 7R4 C5 C6 SING N N 3 7R4 C5 C3 SING N N 4 7R4 C10 C9 SING Y N 5 7R4 C6 C7 DOUB Y N 6 7R4 O1 C2 DOUB N N 7 7R4 C9 C8 DOUB Y N 8 7R4 C7 C8 SING Y N 9 7R4 C2 C3 SING N N 10 7R4 C2 N12 SING N N 11 7R4 C3 S4 SING N N 12 7R4 N12 C13 SING N N 13 7R4 S4 C13 SING N N 14 7R4 C13 S14 DOUB N N 15 7R4 C9 H1 SING N N 16 7R4 C8 H2 SING N N 17 7R4 C10 H3 SING N N 18 7R4 C7 H4 SING N N 19 7R4 C11 H5 SING N N 20 7R4 C3 H6 SING N N 21 7R4 C5 H7 SING N N 22 7R4 C5 H8 SING N N 23 7R4 N12 H9 SING N N 24 # 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 7R4 SMILES ACDLabs 12.01 "c1ccc(cc1)CC2C(NC(=S)S2)=O" 7R4 InChI InChI 1.03 "InChI=1S/C10H9NOS2/c12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13)/t8-/m1/s1" 7R4 InChIKey InChI 1.03 HEFVAMUJRPNDFW-MRVPVSSYSA-N 7R4 SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=S)S[C@@H]1Cc2ccccc2" 7R4 SMILES CACTVS 3.385 "O=C1NC(=S)S[CH]1Cc2ccccc2" 7R4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C[C@@H]2C(=O)NC(=S)S2" 7R4 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC2C(=O)NC(=S)S2" # 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 7R4 "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-5-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one" 7R4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{R})-5-(phenylmethyl)-2-sulfanylidene-1,3-thiazolidin-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 7R4 "Create component" 2016-11-30 RCSB 7R4 "Initial release" 2017-08-30 RCSB #