data_0LO
# 
_chem_comp.id                                    0LO 
_chem_comp.name                                  "5-phenylpyridine-3-carboxylic 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                     2012-02-20 
_chem_comp.pdbx_modified_date                    2012-09-14 
_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                     0LO 
_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        4DSY 
_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 
0LO CAF CAF C 0 1 Y N N -74.115 35.253 -44.909 2.771  1.006  -0.006 CAF 0LO 1  
0LO CAD CAD C 0 1 Y N N -74.381 35.383 -46.266 4.083  0.578  -0.001 CAD 0LO 2  
0LO CAC CAC C 0 1 Y N N -73.543 34.785 -47.200 4.371  -0.775 0.004  CAC 0LO 3  
0LO CAE CAE C 0 1 Y N N -72.439 34.055 -46.778 3.347  -1.706 0.004  CAE 0LO 4  
0LO CAG CAG C 0 1 Y N N -72.174 33.925 -45.421 2.032  -1.288 -0.000 CAG 0LO 5  
0LO CAN CAN C 0 1 Y N N -73.010 34.523 -44.486 1.736  0.073  -0.005 CAN 0LO 6  
0LO CAO CAO C 0 1 Y N N -72.742 34.389 -43.130 0.323  0.528  -0.003 CAO 0LO 7  
0LO CAJ CAJ C 0 1 Y N N -71.675 33.615 -42.703 -0.718 -0.399 -0.002 CAJ 0LO 8  
0LO CAI CAI C 0 1 Y N N -73.542 35.025 -42.187 0.019  1.889  0.003  CAI 0LO 9  
0LO NAK NAK N 0 1 Y N N -73.292 34.900 -40.894 -1.232 2.303  0.005  NAK 0LO 10 
0LO CAH CAH C 0 1 Y N N -72.282 34.171 -40.453 -2.246 1.462  0.000  CAH 0LO 11 
0LO CAM CAM C 0 1 Y N N -71.446 33.508 -41.341 -2.032 0.083  -0.001 CAM 0LO 12 
0LO CAL CAL C 0 1 N N N -70.281 32.667 -40.824 -3.174 -0.854 -0.000 CAL 0LO 13 
0LO OAB OAB O 0 1 N N N -70.525 31.803 -39.957 -4.435 -0.379 0.001  OAB 0LO 14 
0LO OAA OAA O 0 1 N N N -69.149 32.891 -41.301 -2.977 -2.053 -0.001 OAA 0LO 15 
0LO H1  H1  H 0 1 N N N -74.766 35.718 -44.183 2.547  2.063  -0.005 H1  0LO 16 
0LO H2  H2  H 0 1 N N N -75.240 35.949 -46.596 4.886  1.300  -0.002 H2  0LO 17 
0LO H3  H3  H 0 1 N N N -73.750 34.888 -48.255 5.399  -1.106 0.007  H3  0LO 18 
0LO H4  H4  H 0 1 N N N -71.788 33.590 -47.504 3.578  -2.761 0.008  H4  0LO 19 
0LO H5  H5  H 0 1 N N N -71.316 33.358 -45.092 1.233  -2.015 -0.000 H5  0LO 20 
0LO H6  H6  H 0 1 N N N -71.039 33.108 -43.413 -0.517 -1.460 -0.003 H6  0LO 21 
0LO H7  H7  H 0 1 N N N -74.377 35.628 -42.514 0.819  2.614  0.007  H7  0LO 22 
0LO H8  H8  H 0 1 N N N -72.105 34.090 -39.391 -3.256 1.845  0.002  H8  0LO 23 
0LO H9  H9  H 0 1 N N N -69.722 31.352 -39.724 -5.149 -1.030 0.002  H9  0LO 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 
0LO CAC CAE DOUB Y N 1  
0LO CAC CAD SING Y N 2  
0LO CAE CAG SING Y N 3  
0LO CAD CAF DOUB Y N 4  
0LO CAG CAN DOUB Y N 5  
0LO CAF CAN SING Y N 6  
0LO CAN CAO SING N N 7  
0LO CAO CAJ DOUB Y N 8  
0LO CAO CAI SING Y N 9  
0LO CAJ CAM SING Y N 10 
0LO CAI NAK DOUB Y N 11 
0LO CAM CAL SING N N 12 
0LO CAM CAH DOUB Y N 13 
0LO OAA CAL DOUB N N 14 
0LO NAK CAH SING Y N 15 
0LO CAL OAB SING N N 16 
0LO CAF H1  SING N N 17 
0LO CAD H2  SING N N 18 
0LO CAC H3  SING N N 19 
0LO CAE H4  SING N N 20 
0LO CAG H5  SING N N 21 
0LO CAJ H6  SING N N 22 
0LO CAI H7  SING N N 23 
0LO CAH H8  SING N N 24 
0LO OAB H9  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 
0LO SMILES           ACDLabs              12.01 "O=C(O)c2cc(c1ccccc1)cnc2"                                                    
0LO InChI            InChI                1.03  "InChI=1S/C12H9NO2/c14-12(15)11-6-10(7-13-8-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)" 
0LO InChIKey         InChI                1.03  VKFXHYRIHRTEIV-UHFFFAOYSA-N                                                   
0LO SMILES_CANONICAL CACTVS               3.370 "OC(=O)c1cncc(c1)c2ccccc2"                                                    
0LO SMILES           CACTVS               3.370 "OC(=O)c1cncc(c1)c2ccccc2"                                                    
0LO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cc(cnc2)C(=O)O"                                                  
0LO SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cc(cnc2)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 
0LO "SYSTEMATIC NAME" ACDLabs              12.01 "5-phenylpyridine-3-carboxylic acid" 
0LO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-phenylpyridine-3-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 
0LO "Create component" 2012-02-20 RCSB 
0LO "Initial release"  2012-09-14 RCSB 
# 
