data_2Q0 # _chem_comp.id 2Q0 _chem_comp.name "(5~{Z})-5-[(4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-29 _chem_comp.pdbx_modified_date 2020-02-12 _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 293.404 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2Q0 _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 4O24 _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 2Q0 CAA C1 C 0 1 N N N 1.348 454.981 104.380 -3.689 1.959 1.075 CAA 2Q0 1 2Q0 CAR C2 C 0 1 N N N 0.150 454.956 105.324 -4.233 0.610 0.602 CAR 2Q0 2 2Q0 CAB C3 C 0 1 N N N -1.101 455.247 104.491 -5.739 0.724 0.359 CAB 2Q0 3 2Q0 CAK C4 C 0 1 N N N 0.242 455.980 106.482 -3.535 0.206 -0.698 CAK 2Q0 4 2Q0 NAS N1 N 0 1 N N N 0.256 457.446 106.131 -2.111 -0.020 -0.439 NAS 2Q0 5 2Q0 CAO C5 C 0 1 N N N 1.019 458.244 105.344 -1.249 0.978 -0.542 CAO 2Q0 6 2Q0 OAC O1 O 0 1 N N N 1.964 457.842 104.671 -1.587 2.106 -0.850 OAC 2Q0 7 2Q0 CAP C6 C 0 1 N N N -0.697 458.148 106.757 -1.674 -1.236 -0.091 CAP 2Q0 8 2Q0 SAE S1 S 0 1 N N N -1.856 457.483 107.848 -2.626 -2.645 0.101 SAE 2Q0 9 2Q0 SAL S2 S 0 1 N N N -0.623 459.717 106.346 0.079 -1.108 0.134 SAL 2Q0 10 2Q0 CAQ C7 C 0 1 N N N 0.676 459.536 105.327 0.146 0.622 -0.257 CAQ 2Q0 11 2Q0 CAF C8 C 0 1 N N N 1.363 460.413 104.571 1.236 1.431 -0.284 CAF 2Q0 12 2Q0 CAN C9 C 0 1 Y N N 1.091 461.787 104.463 2.579 0.859 -0.121 CAN 2Q0 13 2Q0 CAI C10 C 0 1 Y N N 1.918 462.507 103.605 2.801 -0.498 -0.385 CAI 2Q0 14 2Q0 CAG C11 C 0 1 Y N N 1.744 463.872 103.412 4.062 -1.029 -0.230 CAG 2Q0 15 2Q0 CAM C12 C 0 1 Y N N 0.725 464.540 104.077 5.113 -0.220 0.187 CAM 2Q0 16 2Q0 OAD O2 O 0 1 N N N 0.551 465.876 103.892 6.354 -0.749 0.338 OAD 2Q0 17 2Q0 CAH C13 C 0 1 Y N N -0.113 463.838 104.935 4.898 1.128 0.449 CAH 2Q0 18 2Q0 CAJ C14 C 0 1 Y N N 0.071 462.473 105.120 3.642 1.670 0.292 CAJ 2Q0 19 2Q0 H1 H1 H 0 1 N N N 2.267 454.775 104.948 -3.877 2.714 0.311 H1 2Q0 20 2Q0 H2 H2 H 0 1 N N N 1.218 454.214 103.602 -4.186 2.247 2.001 H2 2Q0 21 2Q0 H3 H3 H 0 1 N N N 1.423 455.972 103.909 -2.616 1.878 1.248 H3 2Q0 22 2Q0 H4 H4 H 0 1 N N N 0.060 453.948 105.756 -4.044 -0.145 1.365 H4 2Q0 23 2Q0 H5 H5 H 0 1 N N N -1.987 455.237 105.143 -5.927 1.479 -0.405 H5 2Q0 24 2Q0 H6 H6 H 0 1 N N N -1.005 456.236 104.019 -6.127 -0.237 0.022 H6 2Q0 25 2Q0 H7 H7 H 0 1 N N N -1.210 454.478 103.712 -6.236 1.012 1.285 H7 2Q0 26 2Q0 H8 H8 H 0 1 N N N -0.623 455.809 107.139 -3.984 -0.711 -1.082 H8 2Q0 27 2Q0 H9 H9 H 0 1 N N N 1.169 455.767 107.034 -3.649 1.002 -1.434 H9 2Q0 28 2Q0 H10 H10 H 0 1 N N N 2.194 460.027 103.999 1.115 2.495 -0.425 H10 2Q0 29 2Q0 H12 H12 H 0 1 N N N 2.710 461.995 103.079 1.985 -1.127 -0.708 H12 2Q0 30 2Q0 H13 H13 H 0 1 N N N 2.400 464.412 102.746 4.235 -2.076 -0.433 H13 2Q0 31 2Q0 H14 H14 H 0 1 N N N -0.183 466.176 104.415 6.899 -0.709 -0.460 H14 2Q0 32 2Q0 H15 H15 H 0 1 N N N -0.906 464.352 105.457 5.718 1.751 0.773 H15 2Q0 33 2Q0 H16 H16 H 0 1 N N N -0.588 461.934 105.785 3.477 2.719 0.493 H16 2Q0 34 # # 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 2Q0 CAG CAI DOUB Y N 1 2Q0 CAG CAM SING Y N 2 2Q0 CAI CAN SING Y N 3 2Q0 OAD CAM SING N N 4 2Q0 CAM CAH DOUB Y N 5 2Q0 CAA CAR SING N N 6 2Q0 CAN CAF SING N N 7 2Q0 CAN CAJ DOUB Y N 8 2Q0 CAB CAR SING N N 9 2Q0 CAF CAQ DOUB N Z 10 2Q0 OAC CAO DOUB N N 11 2Q0 CAH CAJ SING Y N 12 2Q0 CAR CAK SING N N 13 2Q0 CAQ CAO SING N N 14 2Q0 CAQ SAL SING N N 15 2Q0 CAO NAS SING N N 16 2Q0 NAS CAK SING N N 17 2Q0 NAS CAP SING N N 18 2Q0 SAL CAP SING N N 19 2Q0 CAP SAE DOUB N N 20 2Q0 CAA H1 SING N N 21 2Q0 CAA H2 SING N N 22 2Q0 CAA H3 SING N N 23 2Q0 CAR H4 SING N N 24 2Q0 CAB H5 SING N N 25 2Q0 CAB H6 SING N N 26 2Q0 CAB H7 SING N N 27 2Q0 CAK H8 SING N N 28 2Q0 CAK H9 SING N N 29 2Q0 CAF H10 SING N N 30 2Q0 CAI H12 SING N N 31 2Q0 CAG H13 SING N N 32 2Q0 OAD H14 SING N N 33 2Q0 CAH H15 SING N N 34 2Q0 CAJ H16 SING N N 35 # # 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 2Q0 InChI InChI 1.03 "InChI=1S/C14H15NO2S2/c1-9(2)8-15-13(17)12(19-14(15)18)7-10-3-5-11(16)6-4-10/h3-7,9,16H,8H2,1-2H3/b12-7-" 2Q0 InChIKey InChI 1.03 GPURHDUTZUYAFI-GHXNOFRVSA-N 2Q0 SMILES_CANONICAL CACTVS 3.385 "CC(C)CN1C(=S)SC(=C/c2ccc(O)cc2)\C1=O" 2Q0 SMILES CACTVS 3.385 "CC(C)CN1C(=S)SC(=Cc2ccc(O)cc2)C1=O" 2Q0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)CN1C(=O)/C(=C/c2ccc(cc2)O)/SC1=S" 2Q0 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CN1C(=O)C(=Cc2ccc(cc2)O)SC1=S" # _pdbx_chem_comp_identifier.comp_id 2Q0 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(5~{Z})-5-[(4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-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 2Q0 "Create component" 2013-12-29 RCSB 2Q0 "Initial release" 2014-01-15 RCSB 2Q0 "Modify formula" 2020-02-12 RCSB ##