data_PK8 # _chem_comp.id PK8 _chem_comp.name "9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 N O S Zn" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2020-04-24 _chem_comp.pdbx_modified_date 2020-05-01 _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 191.565 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PK8 _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 6YT8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 PK8 C04 C1 C 0 1 Y N N 6.850 -4.031 22.748 -0.826 -0.663 0.062 C04 PK8 1 PK8 C05 C2 C 0 1 Y N N 5.863 -3.707 23.694 -2.074 -1.273 -0.077 C05 PK8 2 PK8 C06 C3 C 0 1 Y N N 4.902 -4.676 24.022 -3.222 -0.514 -0.155 C06 PK8 3 PK8 C07 C4 C 0 1 Y N N 4.973 -5.926 23.388 -3.063 0.864 -0.088 C07 PK8 4 PK8 C08 C5 C 0 1 Y N N 5.975 -6.176 22.464 -1.811 1.390 0.053 C08 PK8 5 PK8 N09 N1 N 1 1 Y N N 6.893 -5.218 22.168 -0.678 0.652 0.136 N09 PK8 6 PK8 O01 O1 O 0 1 N N N 7.879 -5.538 21.226 0.560 1.367 0.305 O01 PK8 7 PK8 S03 S1 S 0 1 N N N 8.099 -2.849 22.287 0.752 -1.513 0.154 S03 PK8 8 PK8 ZN2 ZN1 ZN 0 0 N N N 9.158 -3.983 20.910 1.844 0.294 -0.135 ZN02 PK8 9 PK8 H051 H1 H 0 0 N N N 5.844 -2.732 24.159 -2.140 -2.349 -0.124 H051 PK8 10 PK8 H061 H2 H 0 0 N N N 4.127 -4.465 24.744 -4.196 -0.968 -0.263 H061 PK8 11 PK8 H071 H3 H 0 0 N N N 4.248 -6.692 23.620 -3.923 1.515 -0.147 H071 PK8 12 PK8 H081 H4 H 0 0 N N N 6.027 -7.138 21.976 -1.717 2.465 0.101 H081 PK8 13 # # 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 PK8 ZN2 O01 SING N N 1 PK8 ZN2 S03 SING N N 2 PK8 O01 N09 SING N N 3 PK8 N09 C08 DOUB Y N 4 PK8 N09 C04 SING Y N 5 PK8 S03 C04 SING N N 6 PK8 C08 C07 SING Y N 7 PK8 C04 C05 DOUB Y N 8 PK8 C07 C06 DOUB Y N 9 PK8 C05 C06 SING Y N 10 PK8 C05 H051 SING N N 11 PK8 C06 H061 SING N N 12 PK8 C07 H071 SING N N 13 PK8 C08 H081 SING N N 14 # # 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 PK8 InChI InChI 1.03 "InChI=1S/C5H5NOS.Zn/c7-6-4-2-1-3-5(6)8;/h1-4,8H;/q;+2/p-1" PK8 InChIKey InChI 1.03 PURMLSMXFJKREH-UHFFFAOYSA-M PK8 SMILES_CANONICAL CACTVS 3.385 O1[Zn]Sc2cccc[n+]12 PK8 SMILES CACTVS 3.385 O1[Zn]Sc2cccc[n+]12 PK8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc[n+]2c(c1)S[Zn]O2" PK8 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc[n+]2c(c1)S[Zn]O2" # _pdbx_chem_comp_identifier.comp_id PK8 _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 "9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PK8 "Create component" 2020-04-24 PDBE PK8 "Initial release" 2020-05-06 RCSB ##