data_YJE
# 
_chem_comp.id                                    YJE 
_chem_comp.name                                  "4-[(2S)-2-hydroxy-3-oxobutan-2-yl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-07 
_chem_comp.pdbx_modified_date                    2023-05-12 
_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                        208.211 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YJE 
_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        8G35 
_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.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 
YJE C10 C1  C 0 1 N N N 3.068 -0.702 20.013 -2.790 0.580  -0.587 C10 YJE 1  
YJE C13 C2  C 0 1 N N N 5.549 -0.785 20.031 -2.523 0.157  1.841  C13 YJE 2  
YJE C15 C3  C 0 1 Y N N 3.552 2.664  17.169 1.448  -1.250 -0.307 C15 YJE 3  
YJE C02 C4  C 0 1 N N N 4.520 4.979  17.167 3.586  0.019  -0.152 C02 YJE 4  
YJE C04 C5  C 0 1 Y N N 4.465 3.550  17.703 2.119  -0.064 -0.000 C04 YJE 5  
YJE C05 C6  C 0 1 Y N N 5.339 3.161  18.708 1.396  1.043  0.450  C05 YJE 6  
YJE C06 C7  C 0 1 Y N N 5.300 1.854  19.186 0.027  0.958  0.589  C06 YJE 7  
YJE C07 C8  C 0 1 Y N N 4.382 0.963  18.662 -0.632 -0.220 0.283  C07 YJE 8  
YJE C08 C9  C 0 1 N N S 4.317 -0.492 19.179 -2.128 -0.305 0.437  C08 YJE 9  
YJE C11 C10 C 0 1 N N N 2.815 0.142  21.275 -4.174 0.253  -1.085 C11 YJE 10 
YJE C14 C11 C 0 1 Y N N 3.514 1.371  17.658 0.078  -1.321 -0.164 C14 YJE 11 
YJE O01 O1  O 0 1 N N N 5.514 5.670  17.481 4.230  1.165  0.145  O01 YJE 12 
YJE O03 O2  O 0 1 N N N 3.598 5.421  16.429 4.212  -0.945 -0.544 O03 YJE 13 
YJE O09 O3  O 0 1 N N N 4.273 -1.381 18.090 -2.551 -1.656 0.243  O09 YJE 14 
YJE O12 O4  O 0 1 N N N 2.297 -1.536 19.663 -2.212 1.555  -1.006 O12 YJE 15 
YJE H1  H1  H 0 1 N N N 5.581 -0.089 20.882 -2.201 1.187  1.989  H1  YJE 16 
YJE H2  H2  H 0 1 N N N 5.499 -1.818 20.405 -3.606 0.095  1.953  H2  YJE 17 
YJE H3  H3  H 0 1 N N N 6.455 -0.660 19.420 -2.045 -0.484 2.582  H3  YJE 18 
YJE H4  H4  H 0 1 N N N 2.879 2.975  16.383 2.001  -2.108 -0.660 H4  YJE 19 
YJE H5  H5  H 0 1 N N N 6.045 3.868  19.117 1.909  1.963  0.689  H5  YJE 20 
YJE H6  H6  H 0 1 N N N 5.982 1.538  19.961 -0.534 1.813  0.937  H6  YJE 21 
YJE H7  H7  H 0 1 N N N 1.864 -0.162 21.736 -4.532 -0.652 -0.594 H7  YJE 22 
YJE H8  H8  H 0 1 N N N 3.635 -0.014 21.991 -4.847 1.080  -0.858 H8  YJE 23 
YJE H9  H9  H 0 1 N N N 2.765 1.206  21.000 -4.144 0.094  -2.163 H9  YJE 24 
YJE H10 H10 H 0 1 N N N 2.800 0.669  17.254 -0.442 -2.237 -0.400 H10 YJE 25 
YJE H11 H11 H 0 1 N N N 5.441 6.529  17.083 5.190  1.171  0.030  H11 YJE 26 
YJE H12 H12 H 0 1 N N N 3.480 -1.902 18.138 -2.333 -2.015 -0.627 H12 YJE 27 
# 
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 
YJE O03 C02 DOUB N N 1  
YJE C02 O01 SING N N 2  
YJE C02 C04 SING N N 3  
YJE C15 C14 DOUB Y N 4  
YJE C15 C04 SING Y N 5  
YJE C14 C07 SING Y N 6  
YJE C04 C05 DOUB Y N 7  
YJE O09 C08 SING N N 8  
YJE C07 C08 SING N N 9  
YJE C07 C06 DOUB Y N 10 
YJE C05 C06 SING Y N 11 
YJE C08 C10 SING N N 12 
YJE C08 C13 SING N N 13 
YJE O12 C10 DOUB N N 14 
YJE C10 C11 SING N N 15 
YJE C13 H1  SING N N 16 
YJE C13 H2  SING N N 17 
YJE C13 H3  SING N N 18 
YJE C15 H4  SING N N 19 
YJE C05 H5  SING N N 20 
YJE C06 H6  SING N N 21 
YJE C11 H7  SING N N 22 
YJE C11 H8  SING N N 23 
YJE C11 H9  SING N N 24 
YJE C14 H10 SING N N 25 
YJE O01 H11 SING N N 26 
YJE O09 H12 SING N N 27 
# 
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 
YJE SMILES           ACDLabs              12.01 "OC(C)(C(C)=O)c1ccc(cc1)C(=O)O"                                                                
YJE InChI            InChI                1.06  "InChI=1S/C11H12O4/c1-7(12)11(2,15)9-5-3-8(4-6-9)10(13)14/h3-6,15H,1-2H3,(H,13,14)/t11-/m1/s1" 
YJE InChIKey         InChI                1.06  LAVMJCKGWZJDRH-LLVKDONJSA-N                                                                    
YJE SMILES_CANONICAL CACTVS               3.385 "CC(=O)[C@@](C)(O)c1ccc(cc1)C(O)=O"                                                            
YJE SMILES           CACTVS               3.385 "CC(=O)[C](C)(O)c1ccc(cc1)C(O)=O"                                                              
YJE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)[C@](C)(c1ccc(cc1)C(=O)O)O"                                                             
YJE SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)C(C)(c1ccc(cc1)C(=O)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 
YJE "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(2S)-2-hydroxy-3-oxobutan-2-yl]benzoic acid"                
YJE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(2~{S})-2-oxidanyl-3-oxidanylidene-butan-2-yl]benzoic 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 
YJE "Create component" 2023-02-07 RCSB 
YJE "Initial release"  2023-05-17 RCSB 
# 
