data_A8I
# 
_chem_comp.id                                    A8I 
_chem_comp.name                                  "3-benzoylbenzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-(phenylcarbonyl)benzoic acid; benzophenone-3-carboxylic acid; 3-carboxybenzophenone" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-11-25 
_chem_comp.pdbx_modified_date                    2022-10-21 
_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                        226.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A8I 
_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        7QB6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A8I C15 C1  C 0 1 Y N N 13.342 54.930 92.849 -2.487 -1.940 -0.788 C15 A8I 1  
A8I C16 C2  C 0 1 Y N N 12.303 55.809 93.129 -3.812 -1.850 -0.400 C16 A8I 2  
A8I C17 C3  C 0 1 N N N 8.743  54.869 86.818 2.923  -1.397 0.281  C17 A8I 3  
A8I C12 C4  C 0 1 Y N N 10.957 54.634 91.533 -3.438 0.366  0.429  C12 A8I 4  
A8I C10 C5  C 0 1 Y N N 8.791  52.427 87.242 2.994  0.990  -0.427 C10 A8I 5  
A8I C11 C6  C 0 1 Y N N 9.246  51.287 87.858 2.372  2.202  -0.655 C11 A8I 6  
A8I C13 C7  C 0 1 Y N N 13.193 53.901 91.931 -1.626 -0.885 -0.567 C13 A8I 7  
A8I C14 C8  C 0 1 Y N N 11.094 55.653 92.477 -4.285 -0.699 0.207  C14 A8I 8  
A8I C04 C9  C 0 1 Y N N 10.757 52.634 89.152 0.267  1.260  0.039  C04 A8I 9  
A8I C05 C10 C 0 1 Y N N 11.999 53.760 91.253 -2.096 0.277  0.050  C05 A8I 10 
A8I C06 C11 C 0 1 N N N 11.838 52.627 90.235 -1.182 1.414  0.285  C06 A8I 11 
A8I C07 C12 C 0 1 Y N N 10.295 53.781 88.521 0.888  0.034  0.272  C07 A8I 12 
A8I C08 C13 C 0 1 Y N N 9.311  53.661 87.558 2.256  -0.102 0.038  C08 A8I 13 
A8I C09 C14 C 0 1 Y N N 10.232 51.403 88.814 1.018  2.344  -0.426 C09 A8I 14 
A8I O01 O1  O 0 1 N N N 12.545 51.675 90.307 -1.622 2.476  0.680  O01 A8I 15 
A8I O02 O2  O 0 1 N N N 7.495  54.922 86.623 4.244  -1.527 0.054  O02 A8I 16 
A8I O03 O3  O 0 1 N N N 9.492  55.801 86.401 2.280  -2.345 0.685  O03 A8I 17 
A8I H1  H1  H 0 1 N N N 14.287 55.051 93.358 -2.124 -2.841 -1.261 H1  A8I 18 
A8I H2  H2  H 0 1 N N N 12.438 56.604 93.847 -4.480 -2.681 -0.572 H2  A8I 19 
A8I H3  H3  H 0 1 N N N 10.019 54.523 91.009 -3.808 1.263  0.902  H3  A8I 20 
A8I H4  H4  H 0 1 N N N 8.012  52.354 86.497 4.052  0.884  -0.613 H4  A8I 21 
A8I H5  H5  H 0 1 N N N 8.840  50.320 87.599 2.947  3.042  -1.015 H5  A8I 22 
A8I H6  H6  H 0 1 N N N 14.006 53.214 91.748 -0.592 -0.956 -0.870 H6  A8I 23 
A8I H7  H7  H 0 1 N N N 10.266 56.311 92.695 -5.323 -0.632 0.499  H7  A8I 24 
A8I H8  H8  H 0 1 N N N 10.697 54.750 88.778 0.313  -0.806 0.631  H8  A8I 25 
A8I H9  H9  H 0 1 N N N 10.600 50.515 89.307 0.538  3.294  -0.606 H9  A8I 26 
A8I H10 H10 H 0 1 N N N 7.281  55.719 86.153 4.636  -2.394 0.227  H10 A8I 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 
A8I O03 C17 DOUB N N 1  
A8I O02 C17 SING N N 2  
A8I C17 C08 SING N N 3  
A8I C10 C08 DOUB Y N 4  
A8I C10 C11 SING Y N 5  
A8I C08 C07 SING Y N 6  
A8I C11 C09 DOUB Y N 7  
A8I C07 C04 DOUB Y N 8  
A8I C09 C04 SING Y N 9  
A8I C04 C06 SING N N 10 
A8I C06 O01 DOUB N N 11 
A8I C06 C05 SING N N 12 
A8I C05 C12 DOUB Y N 13 
A8I C05 C13 SING Y N 14 
A8I C12 C14 SING Y N 15 
A8I C13 C15 DOUB Y N 16 
A8I C14 C16 DOUB Y N 17 
A8I C15 C16 SING Y N 18 
A8I C15 H1  SING N N 19 
A8I C16 H2  SING N N 20 
A8I C12 H3  SING N N 21 
A8I C10 H4  SING N N 22 
A8I C11 H5  SING N N 23 
A8I C13 H6  SING N N 24 
A8I C14 H7  SING N N 25 
A8I C07 H8  SING N N 26 
A8I C09 H9  SING N N 27 
A8I O02 H10 SING N N 28 
# 
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 
A8I InChI            InChI                1.06  "InChI=1S/C14H10O3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H,(H,16,17)" 
A8I InChIKey         InChI                1.06  AXJXRLHTQQONQR-UHFFFAOYSA-N                                                          
A8I SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cccc(c1)C(=O)c2ccccc2"                                                      
A8I SMILES           CACTVS               3.385 "OC(=O)c1cccc(c1)C(=O)c2ccccc2"                                                      
A8I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)c2cccc(c2)C(=O)O"                                                    
A8I SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)c2cccc(c2)C(=O)O"                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A8I 
_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        "3-(phenylcarbonyl)benzoic acid" 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A8I "3-(phenylcarbonyl)benzoic acid" PDB    ? 
2 A8I "benzophenone-3-carboxylic acid" AUTHOR ? 
3 A8I 3-carboxybenzophenone            AUTHOR ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A8I "Create component"  2021-11-25 PDBE 
A8I "Modify descriptor" 2022-08-22 RCSB 
A8I "Initial release"   2022-10-26 RCSB 
# 
