data_UCU
# 
_chem_comp.id                                    UCU 
_chem_comp.name                                  "(2R)-2-oxidanylbutanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(R)-2-Hydroxybutanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-26 
_chem_comp.pdbx_modified_date                    2023-10-13 
_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                        104.105 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UCU 
_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        8JDG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
UCU CAA C1 C 0 1 N N N 42.262 30.552 31.187 1.138  0.089  0.053  CAA UCU 1  
UCU CAB C2 C 0 1 N N R 42.541 30.415 29.696 -0.302 -0.164 0.422  CAB UCU 2  
UCU CAC C3 C 0 1 N N N 41.951 29.117 29.150 -1.213 0.681  -0.471 CAC UCU 3  
UCU CAD C4 C 0 1 N N N 40.480 29.039 29.533 -2.664 0.520  -0.016 CAD UCU 4  
UCU OAE O1 O 0 1 N N N 41.439 31.406 31.599 1.807  -0.803 -0.413 OAE UCU 5  
UCU OAF O2 O 0 1 N N N 42.870 29.811 32.002 1.674  1.305  0.238  OAF UCU 6  
UCU OAG O3 O 0 1 N N N 42.007 31.529 29.038 -0.605 -1.548 0.238  OAG UCU 7  
UCU H1  H1 H 0 1 N N N 43.631 30.383 29.552 -0.463 0.108  1.465  H1  UCU 8  
UCU H2  H2 H 0 1 N N N 42.489 28.259 29.579 -0.923 1.729  -0.398 H2  UCU 9  
UCU H3  H3 H 0 1 N N N 42.048 29.101 28.054 -1.117 0.349  -1.505 H3  UCU 10 
UCU H4  H4 H 0 1 N N N 40.048 28.106 29.143 -2.954 -0.528 -0.089 H4  UCU 11 
UCU H5  H5 H 0 1 N N N 40.385 29.057 30.629 -2.760 0.852  1.018  H5  UCU 12 
UCU H6  H6 H 0 1 N N N 39.944 29.899 29.105 -3.313 1.122  -0.653 H6  UCU 13 
UCU H7  H7 H 0 1 N N N 42.596 30.021 32.887 2.600  1.420  -0.017 H7  UCU 14 
UCU H8  H8 H 0 1 N N N 41.518 32.059 29.657 -0.484 -1.860 -0.669 H8  UCU 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 
UCU OAG CAB SING N N 1  
UCU CAC CAD SING N N 2  
UCU CAC CAB SING N N 3  
UCU CAB CAA SING N N 4  
UCU CAA OAE DOUB N N 5  
UCU CAA OAF SING N N 6  
UCU CAB H1  SING N N 7  
UCU CAC H2  SING N N 8  
UCU CAC H3  SING N N 9  
UCU CAD H4  SING N N 10 
UCU CAD H5  SING N N 11 
UCU CAD H6  SING N N 12 
UCU OAF H7  SING N N 13 
UCU OAG H8  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 
UCU InChI            InChI                1.06  "InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1" 
UCU InChIKey         InChI                1.06  AFENDNXGAFYKQO-GSVOUGTGSA-N                                      
UCU SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](O)C(O)=O"                                              
UCU SMILES           CACTVS               3.385 "CC[CH](O)C(O)=O"                                                
UCU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](C(=O)O)O"                                               
UCU SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C(=O)O)O"                                                   
# 
_pdbx_chem_comp_identifier.comp_id           UCU 
_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~{R})-2-oxidanylbutanoic 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 
UCU "Create component" 2023-05-26 PDBJ 
UCU "Initial release"  2023-10-18 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      UCU 
_pdbx_chem_comp_synonyms.name         "(R)-2-Hydroxybutanoic acid" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
