data_AUV
# 
_chem_comp.id                                    AUV 
_chem_comp.name                                  "3-(2-hydroxyphenyl)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H10 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-27 
_chem_comp.pdbx_modified_date                    2018-01-05 
_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                        214.217 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AUV 
_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        5QA6 
_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 
AUV C   C1  C 0 1 N N N 97.071 254.652 7.023 3.355  -0.835 0.292  C   AUV 1  
AUV O   O1  O 0 1 N N N 96.975 255.063 5.845 3.160  -1.981 0.642  O   AUV 2  
AUV C1  C2  C 0 1 Y N N 96.510 253.286 7.331 2.212  0.039  -0.045 C1  AUV 3  
AUV O1  O2  O 0 1 N N N 94.515 248.996 5.721 -2.201 1.767  1.101  O1  AUV 4  
AUV C2  C3  C 0 1 Y N N 96.851 252.201 6.534 0.909  -0.450 0.040  C2  AUV 5  
AUV O2  O3  O 0 1 N N N 97.604 255.291 7.959 4.613  -0.358 0.215  O2  AUV 6  
AUV C3  C4  C 0 1 Y N N 96.354 250.928 6.795 -0.161 0.379  -0.278 C3  AUV 7  
AUV C4  C5  C 0 1 Y N N 96.759 249.776 5.943 -1.550 -0.134 -0.191 C4  AUV 8  
AUV C10 C6  C 0 1 Y N N 95.495 250.759 7.880 0.074  1.694  -0.679 C10 AUV 9  
AUV C11 C7  C 0 1 Y N N 95.150 251.834 8.681 1.366  2.175  -0.761 C11 AUV 10 
AUV C12 C8  C 0 1 Y N N 95.654 253.094 8.408 2.434  1.360  -0.442 C12 AUV 11 
AUV C5  C9  C 0 1 Y N N 98.107 249.602 5.630 -1.890 -1.341 -0.798 C5  AUV 12 
AUV C6  C10 C 0 1 Y N N 98.526 248.526 4.866 -3.184 -1.814 -0.713 C6  AUV 13 
AUV C7  C11 C 0 1 Y N N 97.614 247.612 4.400 -4.146 -1.093 -0.028 C7  AUV 14 
AUV C8  C12 C 0 1 Y N N 96.270 247.763 4.689 -3.820 0.105  0.578  C8  AUV 15 
AUV C9  C13 C 0 1 Y N N 95.840 248.841 5.453 -2.523 0.589  0.506  C9  AUV 16 
AUV H5  H1  H 0 1 N N N 94.387 249.775 6.250 -1.905 1.677  2.017  H5  AUV 17 
AUV H   H2  H 0 1 N N N 97.515 252.348 5.695 0.732  -1.469 0.350  H   AUV 18 
AUV H9  H3  H 0 1 N N N 97.919 256.126 7.634 5.327  -0.967 0.445  H9  AUV 19 
AUV H6  H4  H 0 1 N N N 95.095 249.780 8.098 -0.757 2.339  -0.927 H6  AUV 20 
AUV H7  H5  H 0 1 N N N 94.486 251.689 9.521 1.542  3.194  -1.072 H7  AUV 21 
AUV H8  H6  H 0 1 N N N 95.381 253.930 9.034 3.442  1.742  -0.504 H8  AUV 22 
AUV H1  H7  H 0 1 N N N 98.834 250.316 5.988 -1.142 -1.905 -1.334 H1  AUV 23 
AUV H2  H8  H 0 1 N N N 99.574 248.405 4.636 -3.446 -2.750 -1.184 H2  AUV 24 
AUV H3  H9  H 0 1 N N N 97.947 246.773 3.806 -5.157 -1.467 0.031  H3  AUV 25 
AUV H4  H10 H 0 1 N N N 95.554 247.043 4.321 -4.575 0.663  1.111  H4  AUV 26 
# 
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 
AUV C7  C8  DOUB Y N 1  
AUV C7  C6  SING Y N 2  
AUV C8  C9  SING Y N 3  
AUV C6  C5  DOUB Y N 4  
AUV C9  O1  SING N N 5  
AUV C9  C4  DOUB Y N 6  
AUV C5  C4  SING Y N 7  
AUV O   C   DOUB N N 8  
AUV C4  C3  SING N N 9  
AUV C2  C3  DOUB Y N 10 
AUV C2  C1  SING Y N 11 
AUV C3  C10 SING Y N 12 
AUV C   C1  SING N N 13 
AUV C   O2  SING N N 14 
AUV C1  C12 DOUB Y N 15 
AUV C10 C11 DOUB Y N 16 
AUV C12 C11 SING Y N 17 
AUV O1  H5  SING N N 18 
AUV C2  H   SING N N 19 
AUV O2  H9  SING N N 20 
AUV C10 H6  SING N N 21 
AUV C11 H7  SING N N 22 
AUV C12 H8  SING N N 23 
AUV C5  H1  SING N N 24 
AUV C6  H2  SING N N 25 
AUV C7  H3  SING N N 26 
AUV C8  H4  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 
AUV InChI            InChI                1.03  "InChI=1S/C13H10O3/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8,14H,(H,15,16)" 
AUV InChIKey         InChI                1.03  OCZVWZVTEQXRPI-UHFFFAOYSA-N                                                         
AUV SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cccc(c1)c2ccccc2O"                                                         
AUV SMILES           CACTVS               3.385 "OC(=O)c1cccc(c1)c2ccccc2O"                                                         
AUV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2cccc(c2)C(=O)O)O"                                                     
AUV SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2cccc(c2)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 
AUV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(2-hydroxyphenyl)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 
AUV "Create component" 2017-07-27 RCSB 
AUV "Initial release"  2018-01-10 RCSB 
# 
