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  
##
