data_3QU
# 
_chem_comp.id                                    3QU 
_chem_comp.name                                  "4-(4-nitrobenzyl)pyridine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-02-25 
_chem_comp.pdbx_modified_date                    2011-09-16 
_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                        214.220 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3QU 
_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        3QU8 
_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 
3QU OAA  OAA  O 0  1 N N N -49.218 26.377 2.491 -4.409 -1.048 -0.814 OAA  3QU 1  
3QU OAB  OAB  O -1 1 N N N -47.867 26.979 4.081 -4.405 1.062  -0.806 OAB  3QU 2  
3QU CAC  CAC  C 0  1 Y N N -54.245 28.911 8.518 3.876  1.160  -0.921 CAC  3QU 3  
3QU CAD  CAD  C 0  1 Y N N -53.422 31.046 8.958 3.880  -1.144 -0.936 CAD  3QU 4  
3QU CAE  CAE  C 0  1 Y N N -53.965 29.027 7.181 2.938  1.190  0.094  CAE  3QU 5  
3QU CAF  CAF  C 0  1 Y N N -53.117 31.234 7.622 2.938  -1.192 0.074  CAF  3QU 6  
3QU CAG  CAG  C 0  1 Y N N -50.641 29.761 5.254 -0.586 1.190  0.851  CAG  3QU 7  
3QU CAH  CAH  C 0  1 Y N N -52.255 28.486 4.008 -0.586 -1.204 0.832  CAH  3QU 8  
3QU CAI  CAI  C 0  1 Y N N -49.603 28.965 4.829 -1.853 1.195  0.299  CAI  3QU 9  
3QU CAJ  CAJ  C 0  1 Y N N -51.230 27.678 3.577 -1.856 -1.199 0.285  CAJ  3QU 10 
3QU CAK  CAK  C 0  1 N N N -53.086 30.365 5.282 1.433  -0.014 1.711  CAK  3QU 11 
3QU NAL  NAL  N 0  1 Y N N -53.976 29.897 9.374 4.312  0.012  -1.401 NAL  3QU 12 
3QU CAM  CAM  C 0  1 Y N N -53.399 30.199 6.743 2.456  -0.005 0.605  CAM  3QU 13 
3QU CAN  CAN  C 0  1 Y N N -51.941 29.513 4.849 0.049  -0.009 1.115  CAN  3QU 14 
3QU CAO  CAO  C 0  1 Y N N -49.929 27.920 3.984 -2.488 -0.000 0.016  CAO  3QU 15 
3QU NAP  NAP  N 1  1 N N N -48.954 27.055 3.488 -3.848 0.005  -0.569 NAP  3QU 16 
3QU HAC  HAC  H 0  1 N N N -54.694 28.000 8.886 4.253  2.086  -1.327 HAC  3QU 17 
3QU HAD  HAD  H 0  1 N N N -53.213 31.830 9.671 4.261  -2.064 -1.355 HAD  3QU 18 
3QU HAE  HAE  H 0  1 N N N -54.183 28.222 6.494 2.585  2.134  0.483  HAE  3QU 19 
3QU HAF  HAF  H 0  1 N N N -52.674 32.156 7.275 2.588  -2.141 0.451  HAF  3QU 20 
3QU HAG  HAG  H 0  1 N N N -50.439 30.592 5.914 -0.090 2.124  1.072  HAG  3QU 21 
3QU HAH  HAH  H 0  1 N N N -53.273 28.314 3.692 -0.090 -2.141 1.037  HAH  3QU 22 
3QU HAI  HAI  H 0  1 N N N -48.585 29.147 5.140 -2.347 2.132  0.089  HAI  3QU 23 
3QU HAJ  HAJ  H 0  1 N N N -51.441 26.850 2.917 -2.352 -2.133 0.064  HAJ  3QU 24 
3QU HAK  HAK  H 0  1 N N N -53.974 30.080 4.699 1.563  -0.909 2.319  HAK  3QU 25 
3QU HAKA HAKA H 0  0 N N N -52.828 31.418 5.097 1.563  0.871  2.334  HAKA 3QU 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 
3QU OAA NAP  DOUB N N 1  
3QU CAC NAL  SING Y N 2  
3QU CAD NAL  DOUB Y N 3  
3QU CAE CAC  DOUB Y N 4  
3QU CAF CAD  SING Y N 5  
3QU CAH CAN  DOUB Y N 6  
3QU CAI CAG  DOUB Y N 7  
3QU CAJ CAH  SING Y N 8  
3QU CAJ CAO  DOUB Y N 9  
3QU CAK CAM  SING N N 10 
3QU CAM CAE  SING Y N 11 
3QU CAM CAF  DOUB Y N 12 
3QU CAN CAG  SING Y N 13 
3QU CAN CAK  SING N N 14 
3QU CAO CAI  SING Y N 15 
3QU NAP OAB  SING N N 16 
3QU NAP CAO  SING N N 17 
3QU CAC HAC  SING N N 18 
3QU CAD HAD  SING N N 19 
3QU CAE HAE  SING N N 20 
3QU CAF HAF  SING N N 21 
3QU CAG HAG  SING N N 22 
3QU CAH HAH  SING N N 23 
3QU CAI HAI  SING N N 24 
3QU CAJ HAJ  SING N N 25 
3QU CAK HAK  SING N N 26 
3QU CAK HAKA 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 
3QU SMILES           ACDLabs              12.01 "[O-][N+](=O)c1ccc(cc1)Cc2ccncc2"                                             
3QU SMILES_CANONICAL CACTVS               3.370 "[O-][N+](=O)c1ccc(Cc2ccncc2)cc1"                                             
3QU SMILES           CACTVS               3.370 "[O-][N+](=O)c1ccc(Cc2ccncc2)cc1"                                             
3QU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1Cc2ccncc2)[N+](=O)[O-]"                                             
3QU SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1Cc2ccncc2)[N+](=O)[O-]"                                             
3QU InChI            InChI                1.03  "InChI=1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2" 
3QU InChIKey         InChI                1.03  MNHKUCBXXMFQDM-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 
3QU "SYSTEMATIC NAME" ACDLabs              12.01 "4-(4-nitrobenzyl)pyridine"         
3QU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[(4-nitrophenyl)methyl]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 
3QU "Create component"     2011-02-25 RCSB 
3QU "Modify aromatic_flag" 2011-06-04 RCSB 
3QU "Modify descriptor"    2011-06-04 RCSB 
# 
