data_9X6
#

_chem_comp.id                                   9X6
_chem_comp.name                                 "thiodiglycolic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H6 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-(2-hydroxy-2-oxoethylsulfanyl)ethanoic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-07-29
_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                       150.153
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9X6
_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       4BZS
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
9X6  C3    C3    C  0  1  N  N  N  34.166  -15.711  -36.642  -2.697   0.026  -0.001  C3    9X6   1  
9X6  C4    C4    C  0  1  N  N  N  35.151  -15.296  -35.569  -1.420   0.826   0.000  C4    9X6   2  
9X6  C2    C2    C  0  1  N  N  N  32.654  -14.739  -34.044   1.420   0.826   0.001  C2    9X6   3  
9X6  C1    C1    C  0  1  N  N  N  32.312  -13.578  -34.955   2.697   0.026   0.000  C1    9X6   4  
9X6  S2    S2    S  0  1  N  N  N  34.391  -15.078  -33.985   0.000  -0.304  -0.001  S2    9X6   5  
9X6  O4    O4    O  0  1  N  N  N  34.246  -15.153  -37.755  -2.655  -1.181   0.003  O4    9X6   6  
9X6  O3    O3    O  0  1  N  N  N  33.308  -16.583  -36.396  -3.883   0.656  -0.001  O3    9X6   7  
9X6  O2    O2    O  0  1  N  N  N  32.413  -13.725  -36.185   3.883   0.656   0.001  O2    9X6   8  
9X6  O1    O1    O  0  1  N  N  N  31.916  -12.504  -34.460   2.655  -1.181  -0.001  O1    9X6   9  
9X6  H3    H3    H  0  1  N  N  N  32.770  -16.725  -37.166  -4.675   0.101  -0.001  H3    9X6  10  
9X6  H41C  H41C  H  0  0  N  N  N  35.925  -16.073  -35.483  -1.384   1.455  -0.889  H41C  9X6  11  
9X6  H42C  H42C  H  0  0  N  N  N  35.617  -14.346  -35.869  -1.384   1.453   0.891  H42C  9X6  12  
9X6  H21C  H21C  H  0  0  N  N  N  32.133  -15.637  -34.408   1.384   1.453   0.891  H21C  9X6  13  
9X6  H22C  H22C  H  0  0  N  N  N  32.308  -14.502  -33.027   1.384   1.455  -0.889  H22C  9X6  14  
9X6  H2    H2    H  0  1  N  N  N  32.150  -12.924  -36.623   4.675   0.101   0.001  H2    9X6  15  
#   #
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
9X6  O4  C3    DOUB  N  N   1  
9X6  C3  O3    SING  N  N   2  
9X6  C3  C4    SING  N  N   3  
9X6  C4  S2    SING  N  N   4  
9X6  S2  C2    SING  N  N   5  
9X6  C2  C1    SING  N  N   6  
9X6  C1  O1    DOUB  N  N   7  
9X6  C1  O2    SING  N  N   8  
9X6  O3  H3    SING  N  N   9  
9X6  C4  H41C  SING  N  N  10  
9X6  C4  H42C  SING  N  N  11  
9X6  C2  H21C  SING  N  N  12  
9X6  C2  H22C  SING  N  N  13  
9X6  O2  H2    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
9X6  SMILES            ACDLabs               12.01  "O=C(O)CSCC(=O)O"  
9X6  InChI             InChI                 1.03   "InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)"  
9X6  InChIKey          InChI                 1.03   UVZICZIVKIMRNE-UHFFFAOYSA-N  
9X6  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)CSCC(O)=O"  
9X6  SMILES            CACTVS                3.385  "OC(=O)CSCC(O)=O"  
9X6  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "C(C(=O)O)SCC(=O)O"  
9X6  SMILES            "OpenEye OEToolkits"  1.9.2  "C(C(=O)O)SCC(=O)O"  
#   #
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
9X6  "SYSTEMATIC NAME"  ACDLabs               12.01  "2,2'-sulfanediyldiacetic acid"  
9X6  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "2-(2-hydroxy-2-oxoethylsulfanyl)ethanoic 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
9X6  "Create component"   2013-07-29  EBI   
9X6  "Initial release"    2014-02-26  RCSB  
9X6  "Modify descriptor"  2014-09-05  RCSB  
9X6  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     9X6
_pdbx_chem_comp_synonyms.name        "2-(2-hydroxy-2-oxoethylsulfanyl)ethanoic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
