data_3QO
# 
_chem_comp.id                                    3QO 
_chem_comp.name                                  4-benzylpyridine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-02-16 
_chem_comp.pdbx_modified_date                    2011-09-09 
_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                        169.222 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3QO 
_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        3QOA 
_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 
3QO CAA  CAA  C 0 1 Y N N -41.293 17.139 -25.238 3.507  0.002  -0.924 CAA  3QO 1  
3QO CAB  CAB  C 0 1 Y N N -41.298 15.952 -25.922 2.941  1.198  -0.524 CAB  3QO 2  
3QO CAC  CAC  C 0 1 Y N N -41.461 17.149 -23.865 2.943  -1.196 -0.526 CAC  3QO 3  
3QO CAD  CAD  C 0 1 Y N N -45.218 13.560 -21.807 -2.920 -1.152 -0.537 CAD  3QO 4  
3QO CAE  CAE  C 0 1 Y N N -43.773 13.209 -20.092 -2.924 1.152  -0.530 CAE  3QO 5  
3QO CAF  CAF  C 0 1 Y N N -41.488 14.761 -25.225 1.812  1.197  0.273  CAF  3QO 6  
3QO CAG  CAG  C 0 1 Y N N -41.618 15.959 -23.188 1.817  -1.197 0.277  CAG  3QO 7  
3QO CAH  CAH  C 0 1 Y N N -44.203 13.600 -22.709 -1.792 -1.192 0.260  CAH  3QO 8  
3QO CAI  CAI  C 0 1 Y N N -42.712 13.272 -20.941 -1.793 1.191  0.263  CAI  3QO 9  
3QO CAJ  CAJ  C 0 1 N N N -41.797 13.491 -23.165 0.018  -0.002 1.541  CAJ  3QO 10 
3QO NAK  NAK  N 0 1 Y N N -44.968 13.363 -20.564 -3.445 0.000  -0.906 NAK  3QO 11 
3QO CAL  CAL  C 0 1 Y N N -41.649 14.784 -23.861 1.248  -0.001 0.671  CAL  3QO 12 
3QO CAM  CAM  C 0 1 Y N N -42.944 13.461 -22.243 -1.213 -0.001 0.671  CAM  3QO 13 
3QO HAA  HAA  H 0 1 N N N -41.158 18.068 -25.771 4.386  0.002  -1.551 HAA  3QO 14 
3QO HAB  HAB  H 0 1 N N N -41.156 15.940 -26.993 3.382  2.134  -0.835 HAB  3QO 15 
3QO HAC  HAC  H 0 1 N N N -41.469 18.085 -23.326 3.381  -2.131 -0.842 HAC  3QO 16 
3QO HAD  HAD  H 0 1 N N N -46.238 13.694 -22.137 -3.375 -2.075 -0.865 HAD  3QO 17 
3QO HAE  HAE  H 0 1 N N N -43.620 13.033 -19.038 -3.382 2.076  -0.852 HAE  3QO 18 
3QO HAF  HAF  H 0 1 N N N -41.509 13.821 -25.756 1.371  2.132  0.586  HAF  3QO 19 
3QO HAG  HAG  H 0 1 N N N -41.717 15.963 -22.113 1.376  -2.133 0.587  HAG  3QO 20 
3QO HAH  HAH  H 0 1 N N N -44.397 13.738 -23.762 -1.367 -2.138 0.559  HAH  3QO 21 
3QO HAI  HAI  H 0 1 N N N -41.703 13.171 -20.570 -1.366 2.137  0.561  HAI  3QO 22 
3QO HAJ  HAJ  H 0 1 N N N -41.942 12.706 -23.922 0.018  -0.892 2.170  HAJ  3QO 23 
3QO HAJA HAJA H 0 0 N N N -40.882 13.305 -22.584 0.018  0.888  2.171  HAJA 3QO 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 
3QO CAB CAA  DOUB Y N 1  
3QO CAA CAC  SING Y N 2  
3QO CAA HAA  SING N N 3  
3QO CAB CAF  SING Y N 4  
3QO CAB HAB  SING N N 5  
3QO CAC CAG  DOUB Y N 6  
3QO CAC HAC  SING N N 7  
3QO CAH CAD  DOUB Y N 8  
3QO CAD NAK  SING Y N 9  
3QO CAD HAD  SING N N 10 
3QO CAI CAE  SING Y N 11 
3QO NAK CAE  DOUB Y N 12 
3QO CAE HAE  SING N N 13 
3QO CAF CAL  DOUB Y N 14 
3QO CAF HAF  SING N N 15 
3QO CAL CAG  SING Y N 16 
3QO CAG HAG  SING N N 17 
3QO CAH CAM  SING Y N 18 
3QO CAH HAH  SING N N 19 
3QO CAM CAI  DOUB Y N 20 
3QO CAI HAI  SING N N 21 
3QO CAL CAJ  SING N N 22 
3QO CAJ CAM  SING N N 23 
3QO CAJ HAJ  SING N N 24 
3QO CAJ HAJA 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 
3QO SMILES           ACDLabs              12.01 "n1ccc(cc1)Cc2ccccc2"                                             
3QO SMILES_CANONICAL CACTVS               3.370 "C(c1ccccc1)c2ccncc2"                                             
3QO SMILES           CACTVS               3.370 "C(c1ccccc1)c2ccncc2"                                             
3QO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)Cc2ccncc2"                                             
3QO SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)Cc2ccncc2"                                             
3QO InChI            InChI                1.03  "InChI=1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2" 
3QO InChIKey         InChI                1.03  DBOLXXRVIFGDTI-UHFFFAOYSA-N                                       
# 
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 
3QO "SYSTEMATIC NAME" ACDLabs              12.01 4-benzylpyridine           
3QO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-(phenylmethyl)pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3QO "Create component"     2011-02-16 RCSB 
3QO "Modify aromatic_flag" 2011-06-04 RCSB 
3QO "Modify descriptor"    2011-06-04 RCSB 
# 
