data_A1CA1
# 
_chem_comp.id                                    A1CA1 
_chem_comp.name                                  "(2S)-2-hydroperoxy-2-hydroxypentanedioic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H8 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-30 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        180.113 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CA1 
_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        9OER 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CA1 C02 C1 C 0 1 N N N N N N 43.977 61.970 -51.456 -1.276 1.045  -0.125 C02 A1CA1 1  
A1CA1 C04 C2 C 0 1 N N S N N N 42.666 61.220 -51.237 -0.954 -0.395 0.183  C04 A1CA1 2  
A1CA1 C08 C3 C 0 1 N N N N N N 42.131 61.549 -49.840 0.464  -0.714 -0.293 C08 A1CA1 3  
A1CA1 C09 C4 C 0 1 N N N N N N 40.662 61.163 -49.657 1.461  0.197  0.428  C09 A1CA1 4  
A1CA1 C10 C5 C 0 1 N N N N N N 40.073 61.588 -48.310 2.858  -0.117 -0.041 C10 A1CA1 5  
A1CA1 O01 O1 O 0 1 N N N N N N 44.758 61.634 -52.387 -1.636 1.786  0.759  O01 A1CA1 6  
A1CA1 O03 O2 O 0 1 N N N N N N 44.273 62.928 -50.696 -1.157 1.505  -1.380 O03 A1CA1 7  
A1CA1 O05 O3 O 0 1 N N N N N N 41.729 61.622 -52.193 -1.044 -0.612 1.593  O05 A1CA1 8  
A1CA1 O06 O4 O 0 1 N N N N N N 42.882 59.840 -51.362 -1.885 -1.246 -0.490 O06 A1CA1 9  
A1CA1 O07 O5 O 0 1 N N N N N N 44.264 59.611 -51.452 -3.292 -0.945 -0.193 O07 A1CA1 10 
A1CA1 O11 O6 O 0 1 N N N N N N 40.085 62.800 -47.962 3.039  -0.980 -0.867 O11 A1CA1 11 
A1CA1 O12 O7 O 0 1 N N N N N N 39.555 60.725 -47.551 3.902  0.563  0.458  O12 A1CA1 12 
A1CA1 H1  H1 H 0 1 N N N N N N 42.732 61.004 -49.097 0.697  -1.755 -0.070 H1  A1CA1 13 
A1CA1 H2  H2 H 0 1 N N N N N N 42.233 62.631 -49.671 0.533  -0.548 -1.368 H2  A1CA1 14 
A1CA1 H3  H3 H 0 1 N N N N N N 40.076 61.639 -50.457 1.228  1.238  0.205  H3  A1CA1 15 
A1CA1 H4  H4 H 0 1 N N N N N N 40.578 60.070 -49.742 1.393  0.032  1.503  H4  A1CA1 16 
A1CA1 H5  H5 H 0 1 N N N N N N 45.112 63.290 -50.955 -1.375 2.436  -1.529 H5  A1CA1 17 
A1CA1 H6  H6 H 0 1 N N N N N N 40.914 61.154 -52.055 -0.849 -1.519 1.864  H6  A1CA1 18 
A1CA1 H7  H7 H 0 1 N N N N N N 44.687 60.370 -51.835 -3.921 -1.521 -0.648 H7  A1CA1 19 
A1CA1 H8  H8 H 0 1 N N N N N N 39.224 61.149 -46.768 4.779  0.326  0.127  H8  A1CA1 20 
# 
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 
A1CA1 O01 C02 DOUB N N 1  
A1CA1 O05 C04 SING N N 2  
A1CA1 C02 C04 SING N N 3  
A1CA1 C02 O03 SING N N 4  
A1CA1 O07 O06 SING N N 5  
A1CA1 O06 C04 SING N N 6  
A1CA1 C04 C08 SING N N 7  
A1CA1 C08 C09 SING N N 8  
A1CA1 C09 C10 SING N N 9  
A1CA1 C10 O11 DOUB N N 10 
A1CA1 C10 O12 SING N N 11 
A1CA1 C08 H1  SING N N 12 
A1CA1 C08 H2  SING N N 13 
A1CA1 C09 H3  SING N N 14 
A1CA1 C09 H4  SING N N 15 
A1CA1 O03 H5  SING N N 16 
A1CA1 O05 H6  SING N N 17 
A1CA1 O07 H7  SING N N 18 
A1CA1 O12 H8  SING N N 19 
# 
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 
A1CA1 SMILES           ACDLabs              14.52   "OC(=O)CCC(O)(OO)C(=O)O"                                                             
A1CA1 InChI            InChI                1.06    "InChI=1S/C5H8O7/c6-3(7)1-2-5(10,12-11)4(8)9/h10-11H,1-2H2,(H,6,7)(H,8,9)/t5-/m0/s1" 
A1CA1 InChIKey         InChI                1.06    IHRVEKFTFSYRQQ-YFKPBYRVSA-N                                                          
A1CA1 SMILES_CANONICAL CACTVS               3.385   "OO[C@@](O)(CCC(O)=O)C(O)=O"                                                         
A1CA1 SMILES           CACTVS               3.385   "OO[C](O)(CCC(O)=O)C(O)=O"                                                           
A1CA1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C(C[C@](C(=O)O)(O)OO)C(=O)O"                                                        
A1CA1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "C(CC(C(=O)O)(O)OO)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 
A1CA1 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-2-hydroperoxy-2-hydroxypentanedioic acid"       
A1CA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-(dioxidanyl)-2-oxidanyl-pentanedioic 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 
A1CA1 "Create component" 2025-04-30 RCSB 
A1CA1 "Initial release"  2025-11-19 RCSB 
# 
