data_Y9E
# 
_chem_comp.id                                    Y9E 
_chem_comp.name                                  "2-oxo-4-phenylbutanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-17 
_chem_comp.pdbx_modified_date                    2023-10-27 
_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                        178.185 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y9E 
_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        8FTV 
_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 
Y9E C1  C1  C 0 1 N N N 14.062 33.312 101.078 0.312  0.991  -0.003 C1  Y9E 1  
Y9E C2  C2  C 0 1 Y N N 13.711 31.930 100.586 1.711  0.432  -0.001 C2  Y9E 2  
Y9E C3  C3  C 0 1 Y N N 13.131 30.999 101.435 2.353  0.172  -1.198 C3  Y9E 3  
Y9E C4  C4  C 0 1 Y N N 12.839 29.720 100.986 3.636  -0.341 -1.196 C4  Y9E 4  
Y9E C5  C5  C 0 1 Y N N 13.153 29.349 99.698  4.278  -0.594 0.001  C5  Y9E 5  
Y9E C6  C6  C 0 1 Y N N 13.739 30.255 98.854  3.636  -0.335 1.198  C6  Y9E 6  
Y9E C7  C7  C 0 1 Y N N 14.036 31.533 99.299  2.355  0.184  1.197  C7  Y9E 7  
Y9E C8  C8  C 0 1 N N N 15.471 33.243 101.643 -0.697 -0.159 0.001  C8  Y9E 8  
Y9E C9  C9  C 0 1 N N N 16.012 34.502 102.255 -2.097 0.400  -0.001 C9  Y9E 9  
Y9E C10 C10 C 0 1 N N N 17.224 34.947 101.907 -3.268 -0.523 0.002  C10 Y9E 10 
Y9E O11 O1  O 0 1 N N N 15.284 35.051 103.096 -2.270 1.595  -0.004 O11 Y9E 11 
Y9E O12 O2  O 0 1 N N N 17.729 35.893 102.506 -4.517 -0.023 0.000  O12 Y9E 12 
Y9E O13 O3  O 0 1 N N N 17.841 34.378 100.992 -3.094 -1.723 0.005  O13 Y9E 13 
Y9E H1  H1  H 0 1 N N N 14.025 34.029 100.245 0.165  1.605  0.886  H1  Y9E 14 
Y9E H2  H2  H 0 1 N N N 13.356 33.623 101.862 0.165  1.601  -0.894 H2  Y9E 15 
Y9E H3  H3  H 0 1 N N N 12.905 31.273 102.455 1.851  0.370  -2.134 H3  Y9E 16 
Y9E H4  H4  H 0 1 N N N 12.364 29.012 101.649 4.138  -0.544 -2.131 H4  Y9E 17 
Y9E H5  H5  H 0 1 N N N 12.938 28.348 99.354  5.281  -0.996 0.002  H5  Y9E 18 
Y9E H6  H6  H 0 1 N N N 13.970 29.972 97.838  4.140  -0.529 2.134  H6  Y9E 19 
Y9E H7  H7  H 0 1 N N N 14.527 32.228 98.634  1.854  0.387  2.131  H7  Y9E 20 
Y9E H8  H8  H 0 1 N N N 15.482 32.463 102.419 -0.550 -0.774 -0.888 H8  Y9E 21 
Y9E H9  H9  H 0 1 N N N 16.145 32.954 100.824 -0.550 -0.769 0.892  H9  Y9E 22 
Y9E H10 H10 H 0 1 N N N 18.593 36.068 102.152 -5.245 -0.661 0.002  H10 Y9E 23 
# 
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 
Y9E C6  C7  DOUB Y N 1  
Y9E C6  C5  SING Y N 2  
Y9E C7  C2  SING Y N 3  
Y9E C5  C4  DOUB Y N 4  
Y9E C2  C1  SING N N 5  
Y9E C2  C3  DOUB Y N 6  
Y9E C4  C3  SING Y N 7  
Y9E O13 C10 DOUB N N 8  
Y9E C1  C8  SING N N 9  
Y9E C8  C9  SING N N 10 
Y9E C10 C9  SING N N 11 
Y9E C10 O12 SING N N 12 
Y9E C9  O11 DOUB N N 13 
Y9E C1  H1  SING N N 14 
Y9E C1  H2  SING N N 15 
Y9E C3  H3  SING N N 16 
Y9E C4  H4  SING N N 17 
Y9E C5  H5  SING N N 18 
Y9E C6  H6  SING N N 19 
Y9E C7  H7  SING N N 20 
Y9E C8  H8  SING N N 21 
Y9E C8  H9  SING N N 22 
Y9E O12 H10 SING N N 23 
# 
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 
Y9E SMILES           ACDLabs              12.01 "O=C(O)C(=O)CCc1ccccc1"                                                    
Y9E InChI            InChI                1.06  "InChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)" 
Y9E InChIKey         InChI                1.06  PPKAIMDMNWBOKN-UHFFFAOYSA-N                                                
Y9E SMILES_CANONICAL CACTVS               3.385 "OC(=O)C(=O)CCc1ccccc1"                                                    
Y9E SMILES           CACTVS               3.385 "OC(=O)C(=O)CCc1ccccc1"                                                    
Y9E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCC(=O)C(=O)O"                                                  
Y9E SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCC(=O)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 
Y9E "SYSTEMATIC NAME" ACDLabs              12.01 "2-oxo-4-phenylbutanoic acid"            
Y9E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-oxidanylidene-4-phenyl-butanoic 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 
Y9E "Create component" 2023-01-17 RCSB 
Y9E "Initial release"  2023-11-01 RCSB 
# 
