data_JYD
#

_chem_comp.id                                   JYD
_chem_comp.name                                 "(2S)-2-sulfanylbutanedioic 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                        thiomalate
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-10-18
_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                    JYD
_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       6MSO
_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
JYD  C01  C1  C  0  1  N  N  N  95.709  -10.590  69.717  -0.617   0.882   0.224  C01  JYD   1  
JYD  C02  C2  C  0  1  N  N  S  96.678   -9.643  69.055   0.449  -0.049  -0.356  C02  JYD   2  
JYD  C03  C3  C  0  1  N  N  N  96.598   -9.785  67.559   1.816   0.526  -0.089  C03  JYD   3  
JYD  C07  C4  C  0  1  N  N  N  96.109  -10.859  71.148  -1.986   0.373  -0.149  C07  JYD   4  
JYD  O04  O1  O  0  1  N  N  N  97.214  -10.717  66.992   2.798   0.370  -0.992  O04  JYD   5  
JYD  O05  O2  O  0  1  N  N  N  95.915   -8.958  66.911   2.029   1.127   0.937  O05  JYD   6  
JYD  O08  O3  O  0  1  N  N  N  97.283  -10.591  71.516  -2.097  -0.632  -0.811  O08  JYD   7  
JYD  O09  O4  O  0  1  N  N  N  95.262  -11.344  71.940  -3.081   1.035   0.255  O09  JYD   8  
JYD  S06  S1  S  0  1  N  N  N  96.176   -7.949  69.390   0.316  -1.681   0.423  S06  JYD   9  
JYD  H1   H1  H  0  1  N  N  N  94.703  -10.145  69.702  -0.523   0.910   1.310  H1   JYD  10  
JYD  H2   H2  H  0  1  N  N  N  95.698  -11.540  69.162  -0.481   1.886  -0.178  H2   JYD  11  
JYD  H3   H3  H  0  1  N  N  N  97.704   -9.778  69.427   0.300  -0.146  -1.432  H3   JYD  12  
JYD  H4   H4  H  0  1  N  N  N  97.068  -10.669  66.054   3.658   0.756  -0.776  H4   JYD  13  
JYD  H5   H5  H  0  1  N  N  N  95.657  -11.456  72.797  -3.937   0.670  -0.009  H5   JYD  14  
JYD  H6   H6  H  0  1  N  N  N  95.754   -7.557  68.225   0.518  -1.412   1.725  H6   JYD  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
JYD  O05  C03  DOUB  N  N   1  
JYD  O04  C03  SING  N  N   2  
JYD  C03  C02  SING  N  N   3  
JYD  C02  S06  SING  N  N   4  
JYD  C02  C01  SING  N  N   5  
JYD  C01  C07  SING  N  N   6  
JYD  C07  O08  DOUB  N  N   7  
JYD  C07  O09  SING  N  N   8  
JYD  C01  H1   SING  N  N   9  
JYD  C01  H2   SING  N  N  10  
JYD  C02  H3   SING  N  N  11  
JYD  O04  H4   SING  N  N  12  
JYD  O09  H5   SING  N  N  13  
JYD  S06  H6   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
JYD  SMILES            ACDLabs               12.01  "C(C(=O)O)C(S)C(O)=O"  
JYD  InChI             InChI                 1.03   "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m0/s1"  
JYD  InChIKey          InChI                 1.03   NJRXVEJTAYWCQJ-REOHCLBHSA-N  
JYD  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)C[C@H](S)C(O)=O"  
JYD  SMILES            CACTVS                3.385  "OC(=O)C[CH](S)C(O)=O"  
JYD  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C([C@@H](C(=O)O)S)C(=O)O"  
JYD  SMILES            "OpenEye OEToolkits"  2.0.6  "C(C(C(=O)O)S)C(=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
JYD  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2S)-2-sulfanylbutanedioic acid"  
JYD  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(2~{S})-2-sulfanylbutanedioic 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
JYD  "Create component"  2018-10-18  RCSB  
JYD  "Initial release"   2019-01-30  RCSB  
JYD  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     JYD
_pdbx_chem_comp_synonyms.name        thiomalate
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
