data_5HJ # _chem_comp.id 5HJ _chem_comp.name "(2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-25 _chem_comp.pdbx_modified_date 2016-09-23 _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 249.329 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5HJ _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 5DR7 _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 5HJ C4 C1 C 0 1 Y N N -10.690 1.411 0.515 0.591 0.478 0.375 C4 5HJ 1 5HJ C5 C2 C 0 1 Y N N -11.335 0.946 -0.621 0.800 -0.388 -0.682 C5 5HJ 2 5HJ C6 C3 C 0 1 Y N N -12.451 1.589 -1.119 2.085 -0.764 -1.024 C6 5HJ 3 5HJ C7 C4 C 0 1 N N R -9.468 0.713 1.053 -0.812 0.887 0.747 C7 5HJ 4 5HJ C8 C5 C 0 1 N N N -8.429 0.636 3.249 -2.899 0.162 -0.186 C8 5HJ 5 5HJ C9 C6 C 0 1 N N N -7.302 1.237 2.454 -3.085 1.637 -0.483 C9 5HJ 6 5HJ C10 C7 C 0 1 N N N -10.792 -0.141 3.021 -1.480 -1.579 0.743 C10 5HJ 7 5HJ C11 C8 C 0 1 N N N -11.337 -1.384 2.410 -2.649 -2.566 0.720 C11 5HJ 8 5HJ C12 C9 C 0 1 N N N -10.728 -1.416 3.781 -1.593 -2.606 -0.386 C12 5HJ 9 5HJ O1 O1 O 0 1 N N N -8.339 0.353 4.432 -3.740 -0.660 -0.484 O1 5HJ 10 5HJ N N1 N 0 1 N N N -9.533 0.424 2.485 -1.768 -0.181 0.417 N 5HJ 11 5HJ S S1 S 0 1 N N N -7.966 1.746 0.867 -1.377 2.289 -0.296 S 5HJ 12 5HJ C3 C10 C 0 1 Y N N -11.201 2.534 1.152 1.665 0.966 1.096 C3 5HJ 13 5HJ C2 C11 C 0 1 Y N N -12.321 3.183 0.666 2.952 0.593 0.758 C2 5HJ 14 5HJ C1 C12 C 0 1 Y N N -12.936 2.713 -0.476 3.165 -0.272 -0.306 C1 5HJ 15 5HJ O O2 O 0 1 N N N -14.010 3.360 -1.018 4.430 -0.641 -0.640 O 5HJ 16 5HJ C C13 C 0 1 N N N -14.489 4.517 -0.347 5.493 -0.095 0.143 C 5HJ 17 5HJ H1 H1 H 0 1 N N N -10.959 0.067 -1.124 -0.041 -0.771 -1.240 H1 5HJ 18 5HJ H2 H2 H 0 1 N N N -12.942 1.216 -2.006 2.248 -1.441 -1.849 H2 5HJ 19 5HJ H3 H3 H 0 1 N N N -9.281 -0.208 0.482 -0.869 1.142 1.805 H3 5HJ 20 5HJ H4 H4 H 0 1 N N N -6.508 0.490 2.306 -3.448 1.786 -1.499 H4 5HJ 21 5HJ H5 H5 H 0 1 N N N -6.892 2.108 2.985 -3.760 2.096 0.240 H5 5HJ 22 5HJ H6 H6 H 0 1 N N N -11.538 0.589 3.369 -0.703 -1.737 1.492 H6 5HJ 23 5HJ H7 H7 H 0 1 N N N -12.423 -1.507 2.286 -2.642 -3.372 1.453 H7 5HJ 24 5HJ H8 H8 H 0 1 N N N -10.816 -1.857 1.564 -3.633 -2.174 0.462 H8 5HJ 25 5HJ H9 H9 H 0 1 N N N -11.367 -1.563 4.664 -1.881 -2.240 -1.371 H9 5HJ 26 5HJ H10 H10 H 0 1 N N N -9.760 -1.913 3.942 -0.890 -3.439 -0.380 H10 5HJ 27 5HJ H11 H11 H 0 1 N N N -10.716 2.907 2.042 1.499 1.640 1.924 H11 5HJ 28 5HJ H12 H12 H 0 1 N N N -12.711 4.051 1.176 3.791 0.974 1.321 H12 5HJ 29 5HJ H13 H13 H 0 1 N N N -15.350 4.929 -0.894 5.367 -0.392 1.184 H13 5HJ 30 5HJ H14 H14 H 0 1 N N N -14.798 4.247 0.674 6.447 -0.469 -0.228 H14 5HJ 31 5HJ H15 H15 H 0 1 N N N -13.690 5.271 -0.301 5.476 0.993 0.071 H15 5HJ 32 # 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 5HJ C6 C5 DOUB Y N 1 5HJ C6 C1 SING Y N 2 5HJ O C1 SING N N 3 5HJ O C SING N N 4 5HJ C5 C4 SING Y N 5 5HJ C1 C2 DOUB Y N 6 5HJ C4 C7 SING N N 7 5HJ C4 C3 DOUB Y N 8 5HJ C2 C3 SING Y N 9 5HJ S C7 SING N N 10 5HJ S C9 SING N N 11 5HJ C7 N SING N N 12 5HJ C11 C10 SING N N 13 5HJ C11 C12 SING N N 14 5HJ C9 C8 SING N N 15 5HJ N C10 SING N N 16 5HJ N C8 SING N N 17 5HJ C10 C12 SING N N 18 5HJ C8 O1 DOUB N N 19 5HJ C5 H1 SING N N 20 5HJ C6 H2 SING N N 21 5HJ C7 H3 SING N N 22 5HJ C9 H4 SING N N 23 5HJ C9 H5 SING N N 24 5HJ C10 H6 SING N N 25 5HJ C11 H7 SING N N 26 5HJ C11 H8 SING N N 27 5HJ C12 H9 SING N N 28 5HJ C12 H10 SING N N 29 5HJ C3 H11 SING N N 30 5HJ C2 H12 SING N N 31 5HJ C H13 SING N N 32 5HJ C H14 SING N N 33 5HJ C H15 SING N N 34 # 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 5HJ SMILES ACDLabs 12.01 "c3(C1N(C(=O)CS1)C2CC2)ccc(cc3)OC" 5HJ InChI InChI 1.03 "InChI=1S/C13H15NO2S/c1-16-11-6-2-9(3-7-11)13-14(10-4-5-10)12(15)8-17-13/h2-3,6-7,10,13H,4-5,8H2,1H3/t13-/m1/s1" 5HJ InChIKey InChI 1.03 LFCBYPLPSCPFNK-CYBMUJFWSA-N 5HJ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[C@H]2SCC(=O)N2C3CC3" 5HJ SMILES CACTVS 3.385 "COc1ccc(cc1)[CH]2SCC(=O)N2C3CC3" 5HJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)[C@@H]2N(C(=O)CS2)C3CC3" 5HJ SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)C2N(C(=O)CS2)C3CC3" # 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 5HJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one" 5HJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-3-cyclopropyl-2-(4-methoxyphenyl)-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 5HJ "Create component" 2015-09-25 EBI 5HJ "Initial release" 2016-09-28 RCSB #