data_MCR
# 
_chem_comp.id                                    MCR 
_chem_comp.name                                  "SULFANYLACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "MERCAPTOACETIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-02-12 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        92.117 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MCR 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
MCR OXT O1  O 0 1 N Y N Y N Y ?      ?      ?      -0.359 2.584  -1.205 O1  MCR 1 
MCR C   C1  C 0 1 N N N Y N Y 19.614 53.050 43.304 -0.437 1.302  -1.644 C1  MCR 2 
MCR O   O2  O 0 1 N N N Y N Y 18.664 52.430 42.816 -1.192 0.942  -2.538 O2  MCR 3 
MCR CA  C2  C 0 1 N N N Y N N 20.530 52.337 44.276 0.488  0.379  -0.903 C2  MCR 4 
MCR S2  S2  S 0 1 N N N Y Y N 22.199 52.306 43.539 0.979  -0.976 -1.989 S2  MCR 5 
MCR HXT HO1 H 0 1 N Y N Y N Y 0.730  0.477  0.375  -0.959 3.213  -1.660 HO1 MCR 6 
MCR HA  H21 H 0 1 N N N Y N N 20.514 52.786 45.296 1.372  0.941  -0.586 H21 MCR 7 
MCR H22 H22 H 0 1 N N N Y N N 20.160 51.323 44.556 -0.000 0.000  0.000  H22 MCR 8 
MCR HS2 HS2 H 0 1 N Y N Y Y N 22.773 51.858 44.148 1.950  -1.459 -1.201 HS2 MCR 9 
# 
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 
MCR OXT C   SING N N 1 
MCR OXT HXT SING N N 2 
MCR C   O   DOUB N N 3 
MCR C   CA  SING N N 4 
MCR CA  S2  SING N N 5 
MCR CA  HA  SING N N 6 
MCR CA  H22 SING N N 7 
MCR S2  HS2 SING N N 8 
# 
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 
MCR SMILES           ACDLabs              10.04 "O=C(O)CS"                                    
MCR SMILES_CANONICAL CACTVS               3.341 "OC(=O)CS"                                    
MCR SMILES           CACTVS               3.341 "OC(=O)CS"                                    
MCR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)S"                                  
MCR SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)S"                                  
MCR InChI            InChI                1.03  "InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)" 
MCR InChIKey         InChI                1.03  CWERGRDVMFNCDR-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 
MCR "SYSTEMATIC NAME" ACDLabs              10.04 "sulfanylacetic acid"     
MCR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-sulfanylethanoic 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 
MCR "Create component"  2003-02-12 RCSB 
MCR "Modify descriptor" 2011-06-04 RCSB 
MCR "Modify synonyms"   2020-06-05 PDBE 
MCR "Modify backbone"   2023-11-03 PDBE 
MCR "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      MCR 
_pdbx_chem_comp_synonyms.name         "MERCAPTOACETIC ACID" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            MCR 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
