data_KCS
#

_chem_comp.id                                   KCS
_chem_comp.name                                 "carbonotrithioic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C H2 S3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Trithiocarbonic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-10-19
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       110.222
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KCS
_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       3K7K
_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
KCS  SAA   SAA   S  0  1  N  N  N  -5.846   1.428  18.674  -1.526   0.870  -0.000  SAA   KCS  1  
KCS  CAB   CAB   C  0  1  N  N  N  -6.246   1.053  17.215   0.000  -0.011   0.000  CAB   KCS  2  
KCS  SAC   SAC   S  0  1  N  N  N  -7.296   1.940  16.476   0.000  -1.723   0.000  SAC   KCS  3  
KCS  SAD   SAD   S  0  1  N  N  N  -5.606  -0.186  16.511   1.526   0.870   0.000  SAD   KCS  4  
KCS  HSAA  HSAA  H  0  0  N  N  N  -6.573   2.484  18.891  -2.432  -0.210  -0.000  HSAA  KCS  5  
KCS  HSAD  HSAD  H  0  0  N  N  N  -6.181  -0.161  15.345   2.432  -0.210   0.000  HSAD  KCS  6  
#   #
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
KCS  CAB  SAA   SING  N  N  1  
KCS  SAA  HSAA  SING  N  N  2  
KCS  SAC  CAB   DOUB  N  N  3  
KCS  SAD  CAB   SING  N  N  4  
KCS  SAD  HSAD  SING  N  N  5  
#   #
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
KCS  SMILES            ACDLabs               11.02  "S=C(S)S"  
KCS  SMILES_CANONICAL  CACTVS                3.352  "SC(S)=S"  
KCS  SMILES            CACTVS                3.352  "SC(S)=S"  
KCS  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "C(=S)(S)S"  
KCS  SMILES            "OpenEye OEToolkits"  1.7.0  "C(=S)(S)S"  
KCS  InChI             InChI                 1.03   "InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)"  
KCS  InChIKey          InChI                 1.03   HIZCIEIDIFGZSS-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
KCS  "SYSTEMATIC NAME"  ACDLabs               11.02  "carbonotrithioic acid"  
KCS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  "carbonotrithioic 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
KCS  "Create component"   2009-10-19  PDBJ  
KCS  "Modify descriptor"  2011-06-04  RCSB  
KCS  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     KCS
_pdbx_chem_comp_synonyms.name        "Trithiocarbonic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##