data_BNF
# 
_chem_comp.id                                    BNF 
_chem_comp.name                                  N-BENZYLFORMAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-25 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        135.163 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BNF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1U3U 
_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 
BNF C1   C1   C 0 1 Y N N -1.922 -0.219 -19.404 -1.196 -0.096 2.484  C1   BNF 1  
BNF C2   C2   C 0 1 Y N N -2.250 0.321  -18.169 0.000  -0.231 3.162  C2   BNF 2  
BNF C3   C3   C 0 1 Y N N -1.331 0.227  -17.099 1.197  -0.092 2.484  C3   BNF 3  
BNF C4   C4   C 0 1 Y N N -0.108 -0.449 -17.283 1.196  0.180  1.129  C4   BNF 4  
BNF C5   C5   C 0 1 Y N N 0.231  -1.001 -18.527 -0.000 0.315  0.452  C5   BNF 5  
BNF C6   C6   C 0 1 Y N N -0.705 -0.891 -19.573 -1.197 0.181  1.130  C6   BNF 6  
BNF C12  C12  C 0 1 N N N 1.541  -1.721 -18.736 -0.001 0.613  -1.025 C12  BNF 7  
BNF N13  N13  N 0 1 N N N 2.253  -1.132 -19.885 0.001  -0.643 -1.777 N13  BNF 8  
BNF C14  C14  C 0 1 N N N 3.065  -1.806 -20.689 0.001  -0.623 -3.124 C14  BNF 9  
BNF O16  O16  O 0 1 N N N 3.273  -3.021 -20.571 -0.000 0.436  -3.714 O16  BNF 10 
BNF H1   H1   H 0 1 N N N -2.625 -0.115 -20.247 -2.132 -0.204 3.014  H1   BNF 11 
BNF H2   H2   H 0 1 N N N -3.226 0.817  -18.040 0.000  -0.445 4.220  H2   BNF 12 
BNF H3   H3   H 0 1 N N N -1.568 0.681  -16.122 2.132  -0.198 3.013  H3   BNF 13 
BNF H4   H4   H 0 1 N N N 0.596  -0.548 -16.439 2.132  0.289  0.600  H4   BNF 14 
BNF H6   H6   H 0 1 N N N -0.478 -1.344 -20.553 -2.132 0.287  0.601  H6   BNF 15 
BNF H121 1H12 H 0 0 N N N 1.402  -2.822 -18.847 0.887  1.190  -1.279 H121 BNF 16 
BNF H122 2H12 H 0 0 N N N 2.167  -1.730 -17.813 -0.892 1.187  -1.279 H122 BNF 17 
BNF H13  H13  H 0 1 N N N 2.175  -0.151 -20.153 0.002  -1.491 -1.305 H13  BNF 18 
BNF H14  H14  H 0 1 N N N 3.608  -1.320 -21.517 -0.001 -1.549 -3.679 H14  BNF 19 
# 
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 
BNF C1  C2   SING Y N 1  
BNF C1  C6   DOUB Y N 2  
BNF C1  H1   SING N N 3  
BNF C2  C3   DOUB Y N 4  
BNF C2  H2   SING N N 5  
BNF C3  C4   SING Y N 6  
BNF C3  H3   SING N N 7  
BNF C4  C5   DOUB Y N 8  
BNF C4  H4   SING N N 9  
BNF C5  C6   SING Y N 10 
BNF C5  C12  SING N N 11 
BNF C6  H6   SING N N 12 
BNF C12 N13  SING N N 13 
BNF C12 H121 SING N N 14 
BNF C12 H122 SING N N 15 
BNF N13 C14  SING N N 16 
BNF N13 H13  SING N N 17 
BNF C14 O16  DOUB N N 18 
BNF C14 H14  SING N N 19 
# 
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 
BNF SMILES           ACDLabs              10.04 O=CNCc1ccccc1                                                  
BNF SMILES_CANONICAL CACTVS               3.341 O=CNCc1ccccc1                                                  
BNF SMILES           CACTVS               3.341 O=CNCc1ccccc1                                                  
BNF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CNC=O"                                              
BNF SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CNC=O"                                              
BNF InChI            InChI                1.03  "InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)" 
BNF InChIKey         InChI                1.03  IIBOGKHTXBPGEI-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 
BNF "SYSTEMATIC NAME" ACDLabs              10.04 N-benzylformamide             
BNF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(phenylmethyl)methanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BNF "Create component"  2004-07-25 RCSB 
BNF "Modify descriptor" 2011-06-04 RCSB 
# 
