data_4KV # _chem_comp.id 4KV _chem_comp.name "3-[2-chloranyl-2-[dimethyl(oxidanyl)-{4}-sulfanyl]-4-ethylsulfanyl-1-oxa-3{3}-thia-2{4}-platinacyclohexa-3,5-dien-6-yl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 Cl O3 Pt S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-01 _chem_comp.pdbx_modified_date 2015-08-28 _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 549.006 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4KV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 4Z3M _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 4KV O2 O1 O 0 1 N N N 10.953 -13.746 3.429 ? ? ? O2 4KV 1 4KV C3 C1 C 0 1 N N N 14.712 -11.382 -0.302 ? ? ? C3 4KV 2 4KV C4 C2 C 0 1 Y N N 15.264 -11.084 -1.638 ? ? ? C4 4KV 3 4KV C5 C3 C 0 1 Y N N 16.507 -11.543 -2.001 ? ? ? C5 4KV 4 4KV C6 C4 C 0 1 Y N N 17.018 -11.250 -3.234 ? ? ? C6 4KV 5 4KV C7 C5 C 0 1 Y N N 16.302 -10.494 -4.151 ? ? ? C7 4KV 6 4KV C8 C6 C 0 1 Y N N 15.078 -10.018 -3.821 ? ? ? C8 4KV 7 4KV C10 C7 C 0 1 N N N 16.327 -12.697 4.706 ? ? ? C10 4KV 8 4KV C12 C8 C 0 1 N N N 9.095 -12.440 2.179 ? ? ? C12 4KV 9 4KV C13 C9 C 0 1 N N N 10.872 -11.205 4.033 ? ? ? C13 4KV 10 4KV PT1 PT1 PT 0 0 N N N 12.217 -11.961 1.231 ? ? ? PT1 4KV 11 4KV O1 O2 O 0 1 N N N 13.448 -11.541 -0.290 ? ? ? O1 4KV 12 4KV C1 C10 C 0 1 N N N 15.295 -11.753 2.124 ? ? ? C1 4KV 13 4KV C2 C11 C 0 1 N N N 15.605 -11.477 0.812 ? ? ? C2 4KV 14 4KV C9 C12 C 0 1 Y N N 14.525 -10.312 -2.548 ? ? ? C9 4KV 15 4KV C11 C13 C 0 1 N N N 17.599 -13.184 5.398 ? ? ? C11 4KV 16 4KV S1 S1 S 0 1 N N N 13.786 -12.067 2.800 ? ? ? S1 4KV 17 4KV S2 S2 S 0 1 N N N 16.758 -12.164 3.055 ? ? ? S2 4KV 18 4KV S3 S3 S 0 1 N N N 10.758 -12.436 2.757 ? ? ? S3 4KV 19 4KV O3 O3 O 0 1 N N N 18.311 -11.747 -3.538 ? ? ? O3 4KV 20 4KV H1 H1 H 0 1 N N N 10.273 -13.873 4.080 ? ? ? H1 4KV 21 4KV H2 H2 H 0 1 N N N 17.083 -12.138 -1.308 ? ? ? H2 4KV 22 4KV H3 H3 H 0 1 N N N 16.720 -10.286 -5.125 ? ? ? H3 4KV 23 4KV H4 H4 H 0 1 N N N 14.524 -9.416 -4.526 ? ? ? H4 4KV 24 4KV H5 H5 H 0 1 N N N 15.896 -11.855 5.268 ? ? ? H5 4KV 25 4KV H6 H6 H 0 1 N N N 15.595 -13.516 4.654 ? ? ? H6 4KV 26 4KV H7 H7 H 0 1 N N N 8.418 -12.689 3.010 ? ? ? H7 4KV 27 4KV H8 H8 H 0 1 N N N 8.841 -11.445 1.785 ? ? ? H8 4KV 28 4KV H9 H9 H 0 1 N N N 8.986 -13.189 1.381 ? ? ? H9 4KV 29 4KV H10 H10 H 0 1 N N N 10.138 -11.425 4.822 ? ? ? H10 4KV 30 4KV H11 H11 H 0 1 N N N 11.885 -11.214 4.462 ? ? ? H11 4KV 31 4KV H12 H12 H 0 1 N N N 10.664 -10.213 3.605 ? ? ? H12 4KV 32 4KV H13 H13 H 0 1 N N N 16.650 -11.312 0.597 ? ? ? H13 4KV 33 4KV H14 H14 H 0 1 N N N 13.545 -9.945 -2.282 ? ? ? H14 4KV 34 4KV H15 H15 H 0 1 N N N 17.357 -13.518 6.418 ? ? ? H15 4KV 35 4KV H16 H16 H 0 1 N N N 18.027 -14.023 4.830 ? ? ? H16 4KV 36 4KV H17 H17 H 0 1 N N N 18.329 -12.362 5.444 ? ? ? H17 4KV 37 4KV H18 H18 H 0 1 N N N 18.644 -12.238 -2.796 ? ? ? H18 4KV 38 4KV CL1 CL1 CL 0 0 N Y N ? ? ? ? ? ? CL1 4KV 39 # # 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 4KV C7 C8 DOUB Y N 1 4KV C7 C6 SING Y N 2 4KV C8 C9 SING Y N 3 4KV O3 C6 SING N N 4 4KV C6 C5 DOUB Y N 5 4KV C9 C4 DOUB Y N 6 4KV C5 C4 SING Y N 7 4KV C4 C3 SING N N 8 4KV C3 O1 SING N N 9 4KV C3 C2 DOUB N N 10 4KV O1 PT1 SING N N 11 4KV C2 C1 SING N N 12 4KV PT1 S3 SING N N 13 4KV PT1 S1 SING N N 14 4KV C1 S1 DOUB N N 15 4KV C1 S2 SING N N 16 4KV C12 S3 SING N N 17 4KV S3 O2 SING N N 18 4KV S3 C13 SING N N 19 4KV S2 C10 SING N N 20 4KV C10 C11 SING N N 21 4KV O2 H1 SING N N 22 4KV C5 H2 SING N N 23 4KV C7 H3 SING N N 24 4KV C8 H4 SING N N 25 4KV C10 H5 SING N N 26 4KV C10 H6 SING N N 27 4KV C12 H7 SING N N 28 4KV C12 H8 SING N N 29 4KV C12 H9 SING N N 30 4KV C13 H10 SING N N 31 4KV C13 H11 SING N N 32 4KV C13 H12 SING N N 33 4KV C2 H13 SING N N 34 4KV C9 H14 SING N N 35 4KV C11 H15 SING N N 36 4KV C11 H16 SING N N 37 4KV C11 H17 SING N N 38 4KV O3 H18 SING N N 39 4KV PT1 CL1 SING N N 40 # # 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 4KV InChI InChI 1.03 "InChI=1S/C11H12O2S2.C2H7OS.ClH.Pt/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8;1-4(2)3;;/h3-7,12-13H,2H2,1H3;3H,1-2H3;1H;/q;+1;;+1/p-2/b10-7-;;;" 4KV InChIKey InChI 1.03 WTWNXRGJOPEVSJ-SULXSYCDSA-L 4KV SMILES_CANONICAL CACTVS 3.385 "CCSC(=S)C=C(O[Pt](Cl)[S](C)(C)O)c1cccc(O)c1" 4KV SMILES CACTVS 3.385 "CCSC(=S)C=C(O[Pt](Cl)[S](C)(C)O)c1cccc(O)c1" 4KV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCSC1=[S][Pt](OC(=C1)c2cccc(c2)O)(S(C)(C)O)Cl" 4KV SMILES "OpenEye OEToolkits" 1.9.2 "CCSC1=[S][Pt](OC(=C1)c2cccc(c2)O)(S(C)(C)O)Cl" # _pdbx_chem_comp_identifier.comp_id 4KV _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.9.2 _pdbx_chem_comp_identifier.identifier "3-[2-chloranyl-2-[dimethyl(oxidanyl)-{4}-sulfanyl]-4-ethylsulfanyl-1-oxa-3{3}-thia-2{4}-platinacyclohexa-3,5-dien-6-yl]phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4KV "Create component" 2015-04-01 EBI 4KV "Initial release" 2015-09-02 RCSB ##