data_PS9
# 
_chem_comp.id                                    PS9 
_chem_comp.name                                  octathiocane 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               S8 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-04-17 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        256.520 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PS9 
_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        3H27 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
PS9 S2 S2 S 0 1 N N N 37.854 91.341 106.430 1.917  0.009  1.020  S2 PS9 1 
PS9 S3 S3 S 0 1 N N N 37.136 91.202 108.195 1.660  -1.316 -0.549 S3 PS9 2 
PS9 S4 S4 S 0 1 N N N 38.614 91.639 109.478 0.021  -2.378 0.032  S4 PS9 3 
PS9 S5 S5 S 0 1 N N N 38.211 93.297 110.537 -1.637 -1.344 -0.549 S5 PS9 4 
PS9 S6 S6 S 0 1 N N N 38.822 95.031 109.734 -1.917 -0.024 1.020  S6 PS9 5 
PS9 S7 S7 S 0 1 N N N 37.894 95.670 108.074 -1.634 1.786  0.067  S7 PS9 6 
PS9 S8 S8 S 0 1 N N N 36.784 94.288 107.136 -0.013 1.453  -1.109 S8 PS9 7 
PS9 S9 S9 S 0 1 N N N 37.888 93.168 105.898 1.603  1.814  0.068  S9 PS9 8 
# 
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 
PS9 S9 S2 SING N N 1 
PS9 S2 S3 SING N N 2 
PS9 S3 S4 SING N N 3 
PS9 S4 S5 SING N N 4 
PS9 S6 S5 SING N N 5 
PS9 S7 S6 SING N N 6 
PS9 S8 S7 SING N N 7 
PS9 S9 S8 SING N N 8 
# 
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 
PS9 SMILES           ACDLabs              10.04 S1SSSSSSS1                     
PS9 SMILES_CANONICAL CACTVS               3.341 S1SSSSSSS1                     
PS9 SMILES           CACTVS               3.341 S1SSSSSSS1                     
PS9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 S1SSSSSSS1                     
PS9 SMILES           "OpenEye OEToolkits" 1.5.0 S1SSSSSSS1                     
PS9 InChI            InChI                1.03  InChI=1S/S8/c1-2-4-6-8-7-5-3-1 
PS9 InChIKey         InChI                1.03  JLQNHALFVCURHW-UHFFFAOYSA-N    
# 
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 
PS9 "SYSTEMATIC NAME" ACDLabs              10.04 octathiocane                 
PS9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,2,3,4,5,6,7,8-octathiocane 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PS9 "Create component"  2009-04-17 PDBJ 
PS9 "Modify descriptor" 2011-06-04 RCSB 
#