data_8TW # _chem_comp.id 8TW _chem_comp.name "(1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 Cl2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-08 _chem_comp.pdbx_modified_date 2018-01-12 _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 259.107 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8TW _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 5NDB _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 8TW O01 O1 O 0 1 N N N -41.395 13.130 5.345 2.202 -1.649 0.496 O01 8TW 1 8TW C02 C1 C 0 1 N N N -42.142 13.058 6.353 2.669 -0.675 -0.046 C02 8TW 2 8TW C03 C2 C 0 1 N N R -43.306 12.105 6.312 1.813 0.160 -0.964 C03 8TW 3 8TW C04 C3 C 0 1 N N N -43.442 11.198 5.125 1.806 1.572 -0.466 C04 8TW 4 8TW S05 S1 S 0 1 N N N -44.881 10.787 4.923 0.350 2.092 -0.295 S05 8TW 5 8TW C06 C4 C 0 1 N N S -45.834 11.784 6.063 -0.577 0.739 -1.095 C06 8TW 6 8TW C07 C5 C 0 1 N N S -44.785 12.582 6.908 0.414 -0.449 -1.023 C07 8TW 7 8TW C08 C6 C 0 1 N N N -45.600 13.845 6.732 -0.193 -0.767 0.352 C08 8TW 8 8TW O09 O2 O 0 1 N N N -44.880 14.869 6.082 0.468 -0.108 1.434 O09 8TW 9 8TW O10 O3 O 0 1 N N N -46.168 14.283 7.944 -0.378 -2.165 0.586 O10 8TW 10 8TW C11 C7 C 0 1 N N N -46.584 13.072 5.779 -1.467 -0.049 -0.120 C11 8TW 11 8TW CL2 CL1 CL 0 0 N N N -46.524 13.581 4.117 -2.231 0.978 1.149 CL2 8TW 12 8TW CL3 CL2 CL 0 0 N N N -48.254 13.013 6.270 -2.646 -1.139 -0.941 CL3 8TW 13 8TW O14 O4 O 0 1 N N N -41.919 13.761 7.381 3.948 -0.334 0.173 O14 8TW 14 8TW H1 H1 H 0 1 N N N -43.013 11.386 7.091 2.248 0.142 -1.963 H1 8TW 15 8TW H2 H2 H 0 1 N N N -42.621 10.881 4.499 2.693 2.152 -0.255 H2 8TW 16 8TW H3 H3 H 0 1 N N N -46.420 11.108 6.703 -1.002 0.975 -2.070 H3 8TW 17 8TW H4 H4 H 0 1 N N N -44.846 12.249 7.955 0.288 -1.217 -1.786 H4 8TW 18 8TW H5 H5 H 0 1 N N N -44.305 15.298 6.705 0.092 -0.304 2.303 H5 8TW 19 8TW H6 H6 H 0 1 N N N -45.510 14.737 8.457 -0.759 -2.372 1.450 H6 8TW 20 8TW H7 H7 H 0 1 N N N -41.147 14.296 7.238 4.457 -0.898 0.772 H7 8TW 21 8TW H8 H8 H 0 1 N N N -45.251 11.020 3.699 0.109 1.892 1.013 H8 8TW 22 # 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 8TW CL2 C11 SING N N 1 8TW S05 C04 DOUB N N 2 8TW S05 C06 SING N N 3 8TW C04 C03 SING N N 4 8TW O01 C02 DOUB N N 5 8TW C11 C06 SING N N 6 8TW C11 CL3 SING N N 7 8TW C11 C08 SING N N 8 8TW C06 C07 SING N N 9 8TW O09 C08 SING N N 10 8TW C03 C02 SING N N 11 8TW C03 C07 SING N N 12 8TW C02 O14 SING N N 13 8TW C08 C07 SING N N 14 8TW C08 O10 SING N N 15 8TW C03 H1 SING N N 16 8TW C04 H2 SING N N 17 8TW C06 H3 SING N N 18 8TW C07 H4 SING N N 19 8TW O09 H5 SING N N 20 8TW O10 H6 SING N N 21 8TW O14 H7 SING N N 22 8TW S05 H8 SING N N 23 # 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 8TW InChI InChI 1.03 "InChI=1S/C7H8Cl2O4S/c8-6(9)4-3(7(6,12)13)2(1-14-4)5(10)11/h1-4,12-14H,(H,10,11)/t2-,3-,4+/m1/s1" 8TW InChIKey InChI 1.03 CYWQDVFNRSXKKZ-JJYYJPOSSA-N 8TW SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1C=[SH][C@H]2[C@@H]1C(O)(O)C2(Cl)Cl" 8TW SMILES CACTVS 3.385 "OC(=O)[CH]1C=[SH][CH]2[CH]1C(O)(O)C2(Cl)Cl" 8TW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1=S[C@H]2[C@@H]([C@@H]1C(=O)O)C(C2(Cl)Cl)(O)O" 8TW SMILES "OpenEye OEToolkits" 2.0.6 "C1=SC2C(C1C(=O)O)C(C2(Cl)Cl)(O)O" # 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 8TW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8TW "Create component" 2017-03-08 RCSB 8TW "Initial release" 2018-01-17 RCSB #