data_GIW
# 
_chem_comp.id                                    GIW 
_chem_comp.name                                  "1,3-dithiane-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H8 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-20 
_chem_comp.pdbx_modified_date                    2024-06-28 
_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                        164.246 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GIW 
_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        8TDC 
_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.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 
GIW C02 C1 C 0 1 N N N N N N 1.742 143.268 17.307 1.953  0.089  0.117  C02 GIW 1  
GIW C04 C2 C 0 1 N N N N N N 2.652 143.210 18.495 0.496  0.037  0.498  C04 GIW 2  
GIW C06 C3 C 0 1 N N N N N N 4.915 141.661 19.637 -2.086 1.199  0.302  C06 GIW 3  
GIW C07 C4 C 0 1 N N N N N N 6.011 142.419 18.822 -2.608 -0.077 -0.348 C07 GIW 4  
GIW C08 C5 C 0 1 N N N N N N 5.476 143.326 17.686 -1.994 -1.309 0.307  C08 GIW 5  
GIW O01 O1 O 0 1 N N N N N N 1.463 142.203 16.611 2.498  1.156  -0.041 O01 GIW 6  
GIW O03 O2 O 0 1 N N N N N N 1.181 144.385 16.942 2.646  -1.049 -0.040 O03 GIW 7  
GIW S05 S1 S 0 1 N N N N N N 3.241 141.519 18.823 -0.362 1.484  -0.185 S05 GIW 8  
GIW S09 S2 S 0 1 N N N N N N 4.074 144.318 18.246 -0.255 -1.471 -0.178 S09 GIW 9  
GIW H1  H1 H 0 1 N N N N N N 2.133 143.552 19.403 0.402  0.037  1.584  H1  GIW 10 
GIW H2  H2 H 0 1 N N N N N N 5.283 140.642 19.829 -2.696 2.043  -0.018 H2  GIW 11 
GIW H3  H3 H 0 1 N N N N N N 4.781 142.189 20.593 -2.144 1.100  1.386  H3  GIW 12 
GIW H4  H4 H 0 1 N N N N N N 6.681 141.670 18.373 -3.692 -0.116 -0.241 H4  GIW 13 
GIW H5  H5 H 0 1 N N N N N N 6.581 143.049 19.521 -2.353 -0.071 -1.408 H5  GIW 14 
GIW H6  H6 H 0 1 N N N N N N 5.155 142.695 16.844 -2.060 -1.213 1.391  H6  GIW 15 
GIW H7  H7 H 0 1 N N N N N N 6.281 143.998 17.354 -2.542 -2.197 -0.009 H7  GIW 16 
GIW H8  H8 H 0 1 N N N N N N 0.629 144.230 16.185 3.578  -0.965 -0.285 H8  GIW 17 
# 
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 
GIW O01 C02 DOUB N N 1  
GIW O03 C02 SING N N 2  
GIW C02 C04 SING N N 3  
GIW C08 S09 SING N N 4  
GIW C08 C07 SING N N 5  
GIW S09 C04 SING N N 6  
GIW C04 S05 SING N N 7  
GIW C07 C06 SING N N 8  
GIW S05 C06 SING N N 9  
GIW C04 H1  SING N N 10 
GIW C06 H2  SING N N 11 
GIW C06 H3  SING N N 12 
GIW C07 H4  SING N N 13 
GIW C07 H5  SING N N 14 
GIW C08 H6  SING N N 15 
GIW C08 H7  SING N N 16 
GIW O03 H8  SING N N 17 
# 
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 
GIW SMILES           ACDLabs              12.01 "O=C(O)C1SCCCS1"                                           
GIW InChI            InChI                1.06  "InChI=1S/C5H8O2S2/c6-4(7)5-8-2-1-3-9-5/h5H,1-3H2,(H,6,7)" 
GIW InChIKey         InChI                1.06  BZBYEAWKJNCPLB-UHFFFAOYSA-N                                
GIW SMILES_CANONICAL CACTVS               3.385 "OC(=O)C1SCCCS1"                                           
GIW SMILES           CACTVS               3.385 "OC(=O)C1SCCCS1"                                           
GIW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CSC(SC1)C(=O)O"                                         
GIW SMILES           "OpenEye OEToolkits" 2.0.7 "C1CSC(SC1)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 
GIW "SYSTEMATIC NAME" ACDLabs              12.01 "1,3-dithiane-2-carboxylic acid" 
GIW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1,3-dithiane-2-carboxylic 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 
GIW "Create component" 2023-07-20 RCSB 
GIW "Initial release"  2024-07-03 RCSB 
# 
