data_A1H6S
# 
_chem_comp.id                                    A1H6S 
_chem_comp.name                                  "(2~{S})-2-methyl-2-oxidanyl-butanedioic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H8 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-26 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        148.114 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6S 
_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        9ERQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1H6S C01  C1 C 0 1 N N N N N N -18.993 19.915 -42.762 -0.269 -0.895 1.449  C01  A1H6S 1  
A1H6S C02  C2 C 0 1 N N S N N N -17.953 18.884 -42.379 -0.458 -0.256 0.071  C02  A1H6S 2  
A1H6S C03  C3 C 0 1 N N N N N N -18.102 18.864 -40.865 0.609  0.819  -0.143 C03  A1H6S 3  
A1H6S C04  C4 C 0 1 N N N N N N -16.904 18.274 -40.129 1.977  0.191  -0.064 C04  A1H6S 4  
A1H6S C07  C5 C 0 1 N N N N N N -16.535 19.367 -42.695 -1.826 0.371  -0.007 C07  A1H6S 5  
A1H6S O05  O1 O 0 1 N N N N N N -17.161 17.118 -39.698 3.073  0.950  -0.224 O05  A1H6S 6  
A1H6S O06  O2 O 0 1 N N N N N N -15.732 18.881 -39.962 2.087  -0.994 0.142  O06  A1H6S 7  
A1H6S O08  O3 O 0 1 N N N N N N -16.165 20.497 -42.198 -2.888 -0.375 -0.350 O08  A1H6S 8  
A1H6S O09  O4 O 0 1 N N N N N N -15.780 18.654 -43.456 -1.967 1.546  0.238  O09  A1H6S 9  
A1H6S O10  O5 O 0 1 N N N N N N -18.240 17.672 -43.001 -0.335 -1.258 -0.940 O10  A1H6S 10 
A1H6S H012 H1 H 0 0 N N N N N N -18.762 20.870 -42.268 -0.363 -0.131 2.220  H012 A1H6S 11 
A1H6S H013 H2 H 0 0 N N N N N N -18.986 20.055 -43.853 -1.029 -1.661 1.602  H013 A1H6S 12 
A1H6S H011 H3 H 0 0 N N N N N N -19.987 19.569 -42.443 0.721  -1.349 1.505  H011 A1H6S 13 
A1H6S H032 H4 H 0 0 N N N N N N -18.245 19.898 -40.518 0.474  1.274  -1.124 H032 A1H6S 14 
A1H6S H031 H5 H 0 0 N N N N N N -18.991 18.266 -40.613 0.515  1.583  0.628  H031 A1H6S 15 
A1H6S H1   H6 H 0 1 N N N N N N -16.399 16.770 -39.250 3.929  0.502  -0.165 H1   A1H6S 16 
A1H6S H2   H7 H 0 1 N N N N N N -15.280 20.694 -42.483 -3.745 0.071  -0.387 H2   A1H6S 17 
A1H6S H101 H8 H 0 0 N N N N N N -17.485 17.386 -43.502 -0.444 -0.924 -1.840 H101 A1H6S 18 
# 
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 
A1H6S O09 C07  DOUB N N 1  
A1H6S O10 C02  SING N N 2  
A1H6S C01 C02  SING N N 3  
A1H6S C07 C02  SING N N 4  
A1H6S C07 O08  SING N N 5  
A1H6S C02 C03  SING N N 6  
A1H6S C03 C04  SING N N 7  
A1H6S C04 O06  DOUB N N 8  
A1H6S C04 O05  SING N N 9  
A1H6S C01 H012 SING N N 10 
A1H6S C01 H013 SING N N 11 
A1H6S C01 H011 SING N N 12 
A1H6S C03 H032 SING N N 13 
A1H6S C03 H031 SING N N 14 
A1H6S O05 H1   SING N N 15 
A1H6S O08 H2   SING N N 16 
A1H6S O10 H101 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 
A1H6S InChI            InChI                1.06  "InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1" 
A1H6S InChIKey         InChI                1.06  XFTRTWQBIOMVPK-YFKPBYRVSA-N                                                   
A1H6S SMILES_CANONICAL CACTVS               3.385 "C[C@](O)(CC(O)=O)C(O)=O"                                                     
A1H6S SMILES           CACTVS               3.385 "C[C](O)(CC(O)=O)C(O)=O"                                                      
A1H6S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@](CC(=O)O)(C(=O)O)O"                                                     
A1H6S SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CC(=O)O)(C(=O)O)O"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1H6S 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-methyl-2-oxidanyl-butanedioic 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 
A1H6S "Create component" 2024-03-26 PDBE 
A1H6S "Initial release"  2025-10-22 RCSB 
# 
