data_FAN
# 
_chem_comp.id                                    FAN 
_chem_comp.name                                  FORMANILIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        121.137 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FAN 
_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        1MIG 
_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 
FAN C1  C1  C 0 1 Y N N -6.675 -2.355 21.112 0.833  -0.284 2.190  C1  FAN 1  
FAN C2  C2  C 0 1 Y N N -6.538 -3.477 21.922 1.319  -0.131 0.906  C2  FAN 2  
FAN C3  C3  C 0 1 Y N N -6.696 -4.756 21.391 0.452  0.192  -0.128 C3  FAN 3  
FAN C4  C4  C 0 1 Y N N -7.063 -4.895 20.044 -0.900 0.368  0.132  C4  FAN 4  
FAN C5  C5  C 0 1 Y N N -7.172 -3.769 19.225 -1.380 0.208  1.417  C5  FAN 5  
FAN C6  C6  C 0 1 Y N N -6.926 -2.494 19.744 -0.514 -0.114 2.445  C6  FAN 6  
FAN C7  C7  C 0 1 N N N -6.337 -7.197 22.099 0.175  0.000  -2.483 C7  FAN 7  
FAN N1  N1  N 0 1 N N N -6.375 -5.875 22.254 0.941  0.347  -1.430 N1  FAN 8  
FAN O1  O1  O 0 1 N N N -6.700 -7.776 21.075 -0.897 -0.535 -2.302 O1  FAN 9  
FAN H1  H1  H 0 1 N N N -6.584 -1.349 21.556 1.507  -0.536 2.995  H1  FAN 10 
FAN H2  H2  H 0 1 N N N -6.302 -3.351 22.992 2.372  -0.265 0.707  H2  FAN 11 
FAN H4  H4  H 0 1 N N N -7.267 -5.895 19.626 -1.577 0.621  -0.670 H4  FAN 12 
FAN H5  H5  H 0 1 N N N -7.453 -3.887 18.165 -2.433 0.340  1.620  H5  FAN 13 
FAN H6  H6  H 0 1 N N N -6.929 -1.610 19.083 -0.892 -0.235 3.450  H6  FAN 14 
FAN H7  H7  H 0 1 N N N -5.971 -7.873 22.890 0.519  0.195  -3.488 H7  FAN 15 
FAN HN1 HN1 H 0 1 N N N -6.106 -5.682 23.219 1.831  0.705  -1.574 HN1 FAN 16 
# 
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 
FAN C1 C2  DOUB Y N 1  
FAN C1 C6  SING Y N 2  
FAN C1 H1  SING N N 3  
FAN C2 C3  SING Y N 4  
FAN C2 H2  SING N N 5  
FAN C3 C4  DOUB Y N 6  
FAN C3 N1  SING N N 7  
FAN C4 C5  SING Y N 8  
FAN C4 H4  SING N N 9  
FAN C5 C6  DOUB Y N 10 
FAN C5 H5  SING N N 11 
FAN C6 H6  SING N N 12 
FAN C7 N1  SING N N 13 
FAN C7 O1  DOUB N N 14 
FAN C7 H7  SING N N 15 
FAN N1 HN1 SING N N 16 
# 
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 
FAN SMILES           ACDLabs              10.04 O=CNc1ccccc1                                         
FAN SMILES_CANONICAL CACTVS               3.341 O=CNc1ccccc1                                         
FAN SMILES           CACTVS               3.341 O=CNc1ccccc1                                         
FAN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)NC=O"                                     
FAN SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)NC=O"                                     
FAN InChI            InChI                1.03  "InChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)" 
FAN InChIKey         InChI                1.03  DYDNPESBYVVLBO-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 
FAN "SYSTEMATIC NAME" ACDLabs              10.04 N-phenylformamide   
FAN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-phenylmethanamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FAN "Create component"  1999-07-08 EBI  
FAN "Modify descriptor" 2011-06-04 RCSB 
#