data_LVK
# 
_chem_comp.id                                    LVK 
_chem_comp.name                                  "4-propanoylbenzoic 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                     2022-03-04 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                     LVK 
_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        7U2Y 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
LVK C01 C1  C 0 1 N N N N N N 2.173 -1.260 21.443 4.803  0.572  -0.003 C01 LVK 1  
LVK C02 C2  C 0 1 N N N N N N 2.986 -0.017 21.108 3.325  0.967  0.001  C02 LVK 2  
LVK C03 C3  C 0 1 N N N N N N 3.438 -0.064 19.662 2.473  -0.276 0.000  C03 LVK 3  
LVK C05 C4  C 0 1 Y N N N N N 3.671 1.281  18.989 1.003  -0.162 0.004  C05 LVK 4  
LVK C06 C5  C 0 1 Y N N N N N 2.870 1.612  17.920 0.399  1.099  0.003  C06 LVK 5  
LVK C07 C6  C 0 1 Y N N N N N 3.022 2.839  17.295 -0.974 1.205  0.001  C07 LVK 6  
LVK C08 C7  C 0 1 Y N N N N N 3.955 3.731  17.802 -1.763 0.053  0.000  C08 LVK 7  
LVK C09 C8  C 0 1 Y N N N N N 4.747 3.410  18.894 -1.162 -1.207 0.002  C09 LVK 8  
LVK C10 C9  C 0 1 Y N N N N N 4.594 2.175  19.517 0.212  -1.314 0.003  C10 LVK 9  
LVK C11 C10 C 0 1 N N N N N N 4.085 5.104  17.142 -3.239 0.167  -0.001 C11 LVK 10 
LVK O04 O1  O 0 1 N N N N N N 3.540 -1.089 19.093 2.996  -1.369 -0.004 O04 LVK 11 
LVK O12 O2  O 0 1 N N N N N N 3.117 5.534  16.449 -3.763 1.263  -0.002 O12 LVK 12 
LVK O13 O3  O 0 1 N N N N N N 5.108 5.817  17.347 -4.000 -0.943 -0.002 O13 LVK 13 
LVK H1  H1  H 0 1 N N N N N N 1.850 -1.216 22.494 5.019  -0.016 -0.895 H1  LVK 14 
LVK H2  H2  H 0 1 N N N N N N 1.289 -1.307 20.790 5.419  1.471  -0.003 H2  LVK 15 
LVK H3  H3  H 0 1 N N N N N N 2.792 -2.156 21.287 5.023  -0.020 0.885  H3  LVK 16 
LVK H4  H4  H 0 1 N N N N N N 3.868 0.028  21.764 3.109  1.555  0.893  H4  LVK 17 
LVK H5  H5  H 0 1 N N N N N N 2.365 0.877  21.266 3.104  1.559  -0.887 H5  LVK 18 
LVK H6  H6  H 0 1 N N N N N N 2.123 0.916  17.568 1.009  1.990  0.004  H6  LVK 19 
LVK H7  H7  H 0 1 N N N N N N 2.427 3.095  16.431 -1.441 2.179  -0.000 H7  LVK 20 
LVK H8  H8  H 0 1 N N N N N N 5.479 4.115  19.259 -1.773 -2.097 0.002  H8  LVK 21 
LVK H9  H9  H 0 1 N N N N N N 5.178 1.918  20.389 0.677  -2.289 -0.001 H9  LVK 22 
LVK H10 H10 H 0 1 N N N N N N 5.002 6.656  16.914 -4.959 -0.818 -0.003 H10 LVK 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 
LVK O12 C11 DOUB N N 1  
LVK C11 O13 SING N N 2  
LVK C11 C08 SING N N 3  
LVK C07 C08 DOUB Y N 4  
LVK C07 C06 SING Y N 5  
LVK C08 C09 SING Y N 6  
LVK C06 C05 DOUB Y N 7  
LVK C09 C10 DOUB Y N 8  
LVK C05 C10 SING Y N 9  
LVK C05 C03 SING N N 10 
LVK O04 C03 DOUB N N 11 
LVK C03 C02 SING N N 12 
LVK C02 C01 SING N N 13 
LVK C01 H1  SING N N 14 
LVK C01 H2  SING N N 15 
LVK C01 H3  SING N N 16 
LVK C02 H4  SING N N 17 
LVK C02 H5  SING N N 18 
LVK C06 H6  SING N N 19 
LVK C07 H7  SING N N 20 
LVK C09 H8  SING N N 21 
LVK C10 H9  SING N N 22 
LVK O13 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 
LVK SMILES           ACDLabs              12.01 "OC(=O)c1ccc(cc1)C(=O)CC"                                                    
LVK InChI            InChI                1.03  "InChI=1S/C10H10O3/c1-2-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3,(H,12,13)" 
LVK InChIKey         InChI                1.03  MQZBJHMHKZVYHB-UHFFFAOYSA-N                                                  
LVK SMILES_CANONICAL CACTVS               3.385 "CCC(=O)c1ccc(cc1)C(O)=O"                                                    
LVK SMILES           CACTVS               3.385 "CCC(=O)c1ccc(cc1)C(O)=O"                                                    
LVK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)c1ccc(cc1)C(=O)O"                                                    
LVK SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)c1ccc(cc1)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 
LVK "SYSTEMATIC NAME" ACDLabs              12.01 "4-propanoylbenzoic acid" 
LVK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-propanoylbenzoic 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 
LVK "Create component" 2022-03-04 RCSB 
LVK "Initial release"  2024-05-08 RCSB 
# 
