data_VAO
# 
_chem_comp.id                                    VAO 
_chem_comp.name                                  "2-(5-cyano-2-oxidanyl-phenyl)pyridine-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H8 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-07-09 
_chem_comp.pdbx_modified_date                    2016-01-08 
_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                        240.214 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VAO 
_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        5A7N 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
VAO N1  N1  N 0 1 N N N -45.770 -57.334 7.740  -3.967 -3.327 -0.007 N1  VAO 1  
VAO C   C   C 0 1 N N N -44.766 -57.446 7.169  -3.535 -2.276 -0.003 C   VAO 2  
VAO C1  C1  C 0 1 Y N N -43.546 -57.531 6.430  -2.991 -0.952 0.002  C1  VAO 3  
VAO C6  C6  C 0 1 Y N N -43.394 -56.659 5.365  -1.608 -0.765 0.002  C6  VAO 4  
VAO C5  C5  C 0 1 Y N N -42.203 -56.613 4.679  -1.086 0.523  0.007  C5  VAO 5  
VAO C4  C4  C 0 1 Y N N -41.125 -57.429 5.097  -1.950 1.625  0.012  C4  VAO 6  
VAO O2  O2  O 0 1 N N N -39.935 -57.270 4.477  -1.443 2.884  0.016  O2  VAO 7  
VAO C3  C3  C 0 1 Y N N -41.292 -58.340 6.159  -3.324 1.431  0.012  C3  VAO 8  
VAO C2  C2  C 0 1 Y N N -42.513 -58.397 6.812  -3.845 0.156  0.002  C2  VAO 9  
VAO C7  C7  C 0 1 Y N N -42.208 -55.776 3.478  0.382  0.729  0.006  C7  VAO 10 
VAO N   N   N 0 1 Y N N -41.103 -55.055 3.166  0.872  1.962  0.011  N   VAO 11 
VAO C11 C11 C 0 1 Y N N -41.163 -54.313 2.058  2.168  2.197  0.011  C11 VAO 12 
VAO C10 C10 C 0 1 Y N N -42.287 -54.236 1.211  3.080  1.159  0.006  C10 VAO 13 
VAO C9  C9  C 0 1 Y N N -43.406 -54.989 1.568  2.613  -0.161 0.001  C9  VAO 14 
VAO C8  C8  C 0 1 Y N N -43.386 -55.772 2.704  1.234  -0.374 0.007  C8  VAO 15 
VAO C12 C12 C 0 1 N N N -44.633 -54.979 0.759  3.558  -1.301 -0.004 C12 VAO 16 
VAO O1  O1  O 0 1 N N N -45.761 -55.018 1.226  3.136  -2.440 -0.008 O1  VAO 17 
VAO O   O   O 0 1 N N N -44.525 -54.943 -0.603 4.886  -1.075 -0.005 O   VAO 18 
VAO H6  H6  H 0 1 N N N -44.211 -56.015 5.073  -0.946 -1.618 -0.002 H6  VAO 19 
VAO H2  H2  H 0 1 N N N -42.668 -59.106 7.612  -4.915 0.011  -0.001 H2  VAO 20 
VAO H3  H3  H 0 1 N N N -40.480 -58.985 6.460  -3.988 2.283  0.017  H3  VAO 21 
VAO H8  H8  H 0 1 N N N -44.244 -56.362 2.990  0.833  -1.377 0.008  H8  VAO 22 
VAO H11 H11 H 0 1 N N N -40.292 -53.733 1.793  2.523  3.216  0.015  H11 VAO 23 
VAO H10 H10 H 0 1 N N N -42.282 -53.620 0.324  4.140  1.364  0.005  H10 VAO 24 
VAO H   H   H 0 1 N N N -45.392 -54.955 -0.990 5.463  -1.851 -0.008 H   VAO 25 
VAO H21 H21 H 0 1 N N N -39.301 -57.873 4.848  -1.297 3.252  -0.866 H21 VAO 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 
VAO N1  C   TRIP N N 1  
VAO C   C1  SING N N 2  
VAO C1  C6  SING Y N 3  
VAO C1  C2  DOUB Y N 4  
VAO C6  C5  DOUB Y N 5  
VAO C5  C4  SING Y N 6  
VAO C5  C7  SING N N 7  
VAO C4  O2  SING N N 8  
VAO C4  C3  DOUB Y N 9  
VAO C3  C2  SING Y N 10 
VAO C7  N   DOUB Y N 11 
VAO C7  C8  SING Y N 12 
VAO N   C11 SING Y N 13 
VAO C11 C10 DOUB Y N 14 
VAO C10 C9  SING Y N 15 
VAO C9  C8  DOUB Y N 16 
VAO C9  C12 SING N N 17 
VAO C12 O1  DOUB N N 18 
VAO C12 O   SING N N 19 
VAO C6  H6  SING N N 20 
VAO C2  H2  SING N N 21 
VAO C3  H3  SING N N 22 
VAO C8  H8  SING N N 23 
VAO C11 H11 SING N N 24 
VAO C10 H10 SING N N 25 
VAO O   H   SING N N 26 
VAO O2  H21 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 
VAO InChI            InChI                1.03  "InChI=1S/C13H8N2O3/c14-7-8-1-2-12(16)10(5-8)11-6-9(13(17)18)3-4-15-11/h1-6,16H,(H,17,18)" 
VAO InChIKey         InChI                1.03  NARDFYYIAAFALG-UHFFFAOYSA-N                                                                
VAO SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccnc(c1)c2cc(ccc2O)C#N"                                                           
VAO SMILES           CACTVS               3.385 "OC(=O)c1ccnc(c1)c2cc(ccc2O)C#N"                                                           
VAO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C#N)c2cc(ccn2)C(=O)O)O"                                                         
VAO SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C#N)c2cc(ccn2)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 
VAO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(5-cyano-2-oxidanyl-phenyl)pyridine-4-carboxylic 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 
VAO "Create component" 2015-07-09 EBI  
VAO "Initial release"  2016-01-13 RCSB 
# 
