data_PIS
#

_chem_comp.id                                   PIS
_chem_comp.name                                 "TRIHYDROGEN THIODIPHOSPHATE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "H3 O6 P2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        THIOPYROPHOSPHATE
_chem_comp.pdbx_formal_charge                   -1
_chem_comp.pdbx_initial_date                    2004-06-29
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       193.033
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PIS
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1TUU
_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
PIS  P1   P1   P   0  1  N  N  N  71.529  10.080  20.064   1.409  -0.010  -0.076  P1   PIS   1  
PIS  O1   O1   O   0  1  N  N  N  70.074   9.684  20.501   0.223   0.674  -0.923  O1   PIS   2  
PIS  P2   P2   P   0  1  N  N  S  68.778  10.547  21.065  -1.135   0.450  -0.088  P2   PIS   3  
PIS  S1   S1   S  -1  1  N  N  N  67.669   9.535  21.302  -1.483  -1.627   0.151  S1   PIS   4  
PIS  O2   O2   O   0  1  N  N  N  72.347  10.978  20.863   1.771   0.919   1.188  O2   PIS   5  
PIS  O3   O3   O   0  1  N  N  N  72.197   9.126  19.115   2.709  -0.177  -1.011  O3   PIS   6  
PIS  O4   O4   O   0  1  N  N  N  69.191  11.248  22.311  -2.369   1.114  -0.882  O4   PIS   7  
PIS  O5   O5   O   0  1  N  N  N  71.795   9.065  21.154   0.970  -1.341   0.400  O5   PIS   8  
PIS  O6   O6   O   0  1  N  N  N  68.294  11.528  19.967  -1.006   1.085   1.243  O6   PIS   9  
PIS  HO2  HO2  H   0  1  N  N  N  72.525  10.579  21.706   2.051   1.774   0.834  HO2  PIS  10  
PIS  HO3  HO3  H   0  1  N  N  N  72.338   9.556  18.280   3.394  -0.589  -0.466  HO3  PIS  11  
PIS  HO4  HO4  H   0  1  N  N  N  69.279  10.617  23.016  -3.160   0.958  -0.349  HO4  PIS  12  
#   #
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
PIS  P1  O1   SING  N  N   1  
PIS  P1  O2   SING  N  N   2  
PIS  P1  O3   SING  N  N   3  
PIS  P1  O5   DOUB  N  N   4  
PIS  O1  P2   SING  N  N   5  
PIS  P2  S1   SING  N  N   6  
PIS  P2  O4   SING  N  N   7  
PIS  P2  O6   DOUB  N  N   8  
PIS  O2  HO2  SING  N  N   9  
PIS  O3  HO3  SING  N  N  10  
PIS  O4  HO4  SING  N  N  11  
#   #
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
PIS  SMILES            ACDLabs               10.04  "[S-]P(=O)(O)OP(=O)(O)O"  
PIS  SMILES_CANONICAL  CACTVS                3.341  "O[P](O)(=O)O[P@](O)([S-])=O"  
PIS  SMILES            CACTVS                3.341  "O[P](O)(=O)O[P](O)([S-])=O"  
PIS  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "OP(=O)(O)O[P@](=O)(O)[S-]"  
PIS  SMILES            "OpenEye OEToolkits"  1.5.0  "OP(=O)(O)OP(=O)(O)[S-]"  
PIS  InChI             InChI                 1.03   "InChI=1S/H4O6P2S/c1-7(2,3)6-8(4,5)9/h(H2,1,2,3)(H2,4,5,9)/p-1"  
PIS  InChIKey          InChI                 1.03   HWTUHTNZLQJJEV-UHFFFAOYSA-M  
#   #
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
PIS  "SYSTEMATIC NAME"  ACDLabs               10.04  "trihydrogen thiodiphosphate"  
PIS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "phosphonooxy-sulfido-phosphinic 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
PIS  "Create component"   2004-06-29  RCSB  
PIS  "Modify descriptor"  2011-06-04  RCSB  
PIS  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     PIS
_pdbx_chem_comp_synonyms.name        THIOPYROPHOSPHATE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
