data_AVA
# 
_chem_comp.id                                    AVA 
_chem_comp.name                                  "3-pyridin-2-ylbenzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H9 N O2" 
_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                        199.205 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AVA 
_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        5QB0 
_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 
AVA C1  C1  C 0 1 Y N N 96.310 250.977 6.167  2.043  -0.100 -0.002 C1  AVA 1  
AVA C2  C2  C 0 1 Y N N 96.596 250.916 7.526  0.726  0.356  -0.002 C2  AVA 2  
AVA C3  C3  C 0 1 Y N N 96.638 249.701 8.205  -0.322 -0.559 -0.002 C3  AVA 3  
AVA C4  C4  C 0 1 Y N N 96.971 249.663 9.650  -1.726 -0.082 -0.002 C4  AVA 4  
AVA C5  C5  C 0 1 Y N N 98.225 249.270 10.105 -2.770 -1.004 -0.002 C5  AVA 5  
AVA C6  C6  C 0 1 Y N N 98.473 249.284 11.464 -4.075 -0.544 -0.002 C6  AVA 6  
AVA O1  O1  O 0 1 N N N 97.262 253.077 5.669  4.433  0.422  -0.002 O1  AVA 7  
AVA N   N1  N 0 1 Y N N 95.996 250.053 10.489 -1.978 1.221  0.004  N   AVA 8  
AVA C   C7  C 0 1 N N N 96.294 252.311 5.462  3.161  0.865  -0.001 C   AVA 9  
AVA O   O2  O 0 1 N N N 95.306 252.588 4.723  2.934  2.058  0.000  O   AVA 10 
AVA C10 C8  C 0 1 Y N N 96.103 248.581 6.135  1.258  -2.375 0.007  C10 AVA 11 
AVA C11 C9  C 0 1 Y N N 96.067 249.796 5.474  2.302  -1.473 0.002  C11 AVA 12 
AVA C7  C10 C 0 1 Y N N 97.484 249.677 12.332 -4.294 0.827  -0.002 C7  AVA 13 
AVA C8  C11 C 0 1 Y N N 96.268 250.051 11.803 -3.210 1.686  0.004  C8  AVA 14 
AVA C9  C12 C 0 1 Y N N 96.382 248.532 7.490  -0.049 -1.927 -0.003 C9  AVA 15 
AVA H   H1  H 0 1 N N N 96.790 251.831 8.067  0.519  1.416  -0.000 H   AVA 16 
AVA H1  H2  H 0 1 N N N 98.990 248.960 9.409  -2.563 -2.065 -0.003 H1  AVA 17 
AVA H2  H3  H 0 1 N N N 99.440 248.987 11.842 -4.905 -1.235 -0.003 H2  AVA 18 
AVA H8  H4  H 0 1 N N N 97.134 253.886 5.188  5.131  1.091  -0.001 H8  AVA 19 
AVA H6  H5  H 0 1 N N N 95.913 247.667 5.592  1.463  -3.435 0.006  H6  AVA 20 
AVA H7  H6  H 0 1 N N N 95.850 249.827 4.417  3.322  -1.829 0.010  H7  AVA 21 
AVA H3  H7  H 0 1 N N N 97.654 249.692 13.398 -5.300 1.218  -0.002 H3  AVA 22 
AVA H4  H8  H 0 1 N N N 95.489 250.360 12.485 -3.377 2.753  0.010  H4  AVA 23 
AVA H5  H9  H 0 1 N N N 96.402 247.579 7.998  -0.862 -2.638 0.001  H5  AVA 24 
# 
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 
AVA O   C   DOUB N N 1  
AVA C   O1  SING N N 2  
AVA C   C1  SING N N 3  
AVA C11 C10 DOUB Y N 4  
AVA C11 C1  SING Y N 5  
AVA C10 C9  SING Y N 6  
AVA C1  C2  DOUB Y N 7  
AVA C9  C3  DOUB Y N 8  
AVA C2  C3  SING Y N 9  
AVA C3  C4  SING N N 10 
AVA C4  C5  DOUB Y N 11 
AVA C4  N   SING Y N 12 
AVA C5  C6  SING Y N 13 
AVA N   C8  DOUB Y N 14 
AVA C6  C7  DOUB Y N 15 
AVA C8  C7  SING Y N 16 
AVA C2  H   SING N N 17 
AVA C5  H1  SING N N 18 
AVA C6  H2  SING N N 19 
AVA O1  H8  SING N N 20 
AVA C10 H6  SING N N 21 
AVA C11 H7  SING N N 22 
AVA C7  H3  SING N N 23 
AVA C8  H4  SING N N 24 
AVA C9  H5  SING N N 25 
# 
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 
AVA InChI            InChI                1.03  "InChI=1S/C12H9NO2/c14-12(15)10-5-3-4-9(8-10)11-6-1-2-7-13-11/h1-8H,(H,14,15)" 
AVA InChIKey         InChI                1.03  IRXFQXMHMRTLIR-UHFFFAOYSA-N                                                    
AVA SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cccc(c1)c2ccccn2"                                                     
AVA SMILES           CACTVS               3.385 "OC(=O)c1cccc(c1)c2ccccn2"                                                     
AVA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2cccc(c2)C(=O)O"                                                   
AVA SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2cccc(c2)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 
AVA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-pyridin-2-ylbenzoic 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 
AVA "Create component" 2017-07-27 RCSB 
AVA "Initial release"  2018-01-10 RCSB 
# 
