data_TS6
#

_chem_comp.id                                   TS6
_chem_comp.name                                 Monothiophosphate
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "H3 O3 P S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "phosphorothioic O,O,S-acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-08-31
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       114.061
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TS6
_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       3HL2
_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
TS6  P     P     P  0  1  N  N  N  30.892  -38.993  -12.310  -0.393  -0.000   0.037  P     TS6  1  
TS6  O1P   O1P   O  0  1  N  N  N  31.133  -37.982  -13.407  -0.878  -0.000   1.436  O1P   TS6  2  
TS6  S2P   S2P   S  0  1  N  N  N  29.672  -40.377  -12.951   1.727  -0.000   0.025  S2P   TS6  3  
TS6  O3P   O3P   O  0  1  N  N  N  32.197  -39.647  -11.913  -0.934  -1.314  -0.719  O3P   TS6  4  
TS6  O4P   O4P   O  0  1  N  N  N  30.288  -38.300  -11.112  -0.934   1.315  -0.718  O4P   TS6  5  
TS6  HS2P  HS2P  H  0  0  N  N  N  29.436  -39.986  -14.168   2.022   0.000  -1.288  HS2P  TS6  6  
TS6  HO3P  HO3P  H  0  0  N  N  N  32.904  -39.287  -12.436  -0.646  -2.146  -0.317  HO3P  TS6  7  
TS6  HO4P  HO4P  H  0  0  N  N  N  30.186  -37.374  -11.299  -0.646   2.146  -0.316  HO4P  TS6  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
TS6  O1P  P     DOUB  N  N  1  
TS6  S2P  P     SING  N  N  2  
TS6  P    O3P   SING  N  N  3  
TS6  P    O4P   SING  N  N  4  
TS6  S2P  HS2P  SING  N  N  5  
TS6  O3P  HO3P  SING  N  N  6  
TS6  O4P  HO4P  SING  N  N  7  
#   #
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
TS6  SMILES            ACDLabs               11.02  "O=P(O)(O)S"  
TS6  SMILES_CANONICAL  CACTVS                3.352  "O[P](O)(S)=O"  
TS6  SMILES            CACTVS                3.352  "O[P](O)(S)=O"  
TS6  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "OP(=O)(O)S"  
TS6  SMILES            "OpenEye OEToolkits"  1.7.0  "OP(=O)(O)S"  
TS6  InChI             InChI                 1.03   "InChI=1S/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)"  
TS6  InChIKey          InChI                 1.03   RYYWUUFWQRZTIU-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
TS6  "SYSTEMATIC NAME"  ACDLabs               11.02  "phosphorothioic O,O,S-acid"  
TS6  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  "sulfanylphosphonic 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
TS6  "Create component"   2009-08-31  RCSB  
TS6  "Modify descriptor"  2011-06-04  RCSB  
TS6  "Modify synonyms"    2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     TS6
_pdbx_chem_comp_synonyms.name        "phosphorothioic O,O,S-acid"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
