data_N3F
# 
_chem_comp.id                                    N3F 
_chem_comp.name                                  "{4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-10 
_chem_comp.pdbx_modified_date                    2012-04-06 
_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                        288.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N3F 
_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        3QUD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
N3F NAA  NAA  N 0 1 N N N -2.198 -2.694 -17.593 5.197  1.522  -1.198 NAA  N3F 1  
N3F OAB  OAB  O 0 1 N N N -2.013 3.616  -23.620 -3.050 -2.188 -1.011 OAB  N3F 2  
N3F CAC  CAC  C 0 1 Y N N -0.739 1.218  -27.829 -5.814 1.330  1.149  CAC  N3F 3  
N3F CAD  CAD  C 0 1 Y N N 0.097  0.902  -26.753 -4.491 1.723  1.233  CAD  N3F 4  
N3F CAE  CAE  C 0 1 Y N N -1.927 1.929  -27.618 -6.153 0.152  0.506  CAE  N3F 5  
N3F CAF  CAF  C 0 1 Y N N -5.102 -0.909 -16.276 5.445  -0.825 1.624  CAF  N3F 6  
N3F CAG  CAG  C 0 1 Y N N -5.561 -0.252 -17.409 4.119  -1.175 1.796  CAG  N3F 7  
N3F CAH  CAH  C 0 1 Y N N -3.967 -1.732 -16.350 5.805  0.069  0.632  CAH  N3F 8  
N3F CAI  CAI  C 0 1 Y N N -0.248 1.290  -25.464 -3.499 0.944  0.675  CAI  N3F 9  
N3F CAJ  CAJ  C 0 1 Y N N -2.277 2.312  -26.320 -5.172 -0.637 -0.056 CAJ  N3F 10 
N3F CAK  CAK  C 0 1 Y N N -2.682 0.873  -20.438 0.964  -1.019 -0.616 CAK  N3F 11 
N3F CAL  CAL  C 0 1 Y N N -2.516 -0.899 -22.074 0.140  1.236  -0.879 CAL  N3F 12 
N3F CAM  CAM  C 0 1 Y N N -4.875 -0.412 -18.612 3.144  -0.634 0.978  CAM  N3F 13 
N3F CAN  CAN  C 0 1 Y N N -2.388 1.800  -21.442 -0.319 -1.483 -0.549 CAN  N3F 14 
N3F CAO  CAO  C 0 1 Y N N -2.215 0.020  -23.070 -1.145 0.779  -0.813 CAO  N3F 15 
N3F NAP  NAP  N 0 1 N N N -3.049 -1.428 -19.835 2.511  0.812  -0.849 NAP  N3F 16 
N3F CAQ  CAQ  C 0 1 N N N -1.838 2.425  -23.848 -2.777 -1.086 -0.576 CAQ  N3F 17 
N3F CAR  CAR  C 0 1 Y N N -3.285 -1.897 -17.544 4.835  0.617  -0.193 CAR  N3F 18 
N3F CAS  CAS  C 0 1 Y N N -2.746 -0.488 -20.754 1.205  0.343  -0.782 CAS  N3F 19 
N3F CAT  CAT  C 0 1 Y N N -1.442 1.992  -25.250 -3.834 -0.246 0.024  CAT  N3F 20 
N3F CAU  CAU  C 0 1 Y N N -2.144 1.380  -22.751 -1.391 -0.589 -0.647 CAU  N3F 21 
N3F CAV  CAV  C 0 1 Y N N -3.724 -1.225 -18.686 3.496  0.263  -0.019 CAV  N3F 22 
N3F HNAA HNAA H 0 0 N N N -1.830 -2.700 -18.523 6.128  1.766  -1.317 HNAA N3F 23 
N3F HNAB HNAB H 0 0 N N N -1.503 -2.349 -16.962 4.517  1.901  -1.777 HNAB N3F 24 
N3F HAC  HAC  H 0 1 N N N -0.467 0.912  -28.828 -6.587 1.942  1.591  HAC  N3F 25 
N3F HAD  HAD  H 0 1 N N N 1.013  0.355  -26.924 -4.233 2.644  1.736  HAD  N3F 26 
N3F HAE  HAE  H 0 1 N N N -2.567 2.179  -28.451 -7.188 -0.150 0.444  HAE  N3F 27 
N3F HAF  HAF  H 0 1 N N N -5.619 -0.787 -15.336 6.201  -1.247 2.268  HAF  N3F 28 
N3F HAG  HAG  H 0 1 N N N -6.439 0.375  -17.359 3.843  -1.874 2.572  HAG  N3F 29 
N3F HAH  HAH  H 0 1 N N N -3.621 -2.243 -15.464 6.842  0.341  0.501  HAH  N3F 30 
N3F HAI  HAI  H 0 1 N N N 0.399  1.052  -24.633 -2.466 1.252  0.741  HAI  N3F 31 
N3F HAJ  HAJ  H 0 1 N N N -3.194 2.856  -26.146 -5.438 -1.556 -0.558 HAJ  N3F 32 
N3F HAK  HAK  H 0 1 N N N -2.858 1.205  -19.426 1.791  -1.707 -0.536 HAK  N3F 33 
N3F HAL  HAL  H 0 1 N N N -2.574 -1.949 -22.321 0.331  2.291  -1.008 HAL  N3F 34 
N3F HAM  HAM  H 0 1 N N N -5.229 0.093  -19.499 2.109  -0.910 1.114  HAM  N3F 35 
N3F HAN  HAN  H 0 1 N N N -2.349 2.852  -21.203 -0.506 -2.539 -0.421 HAN  N3F 36 
N3F HAO  HAO  H 0 1 N N N -2.037 -0.312 -24.082 -1.970 1.471  -0.889 HAO  N3F 37 
N3F HNAP HNAP H 0 0 N N N -2.745 -2.362 -20.024 2.741  1.520  -1.472 HNAP N3F 38 
# 
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 
N3F NAA CAR  SING N N 1  
N3F OAB CAQ  DOUB N N 2  
N3F CAC CAD  DOUB Y N 3  
N3F CAC CAE  SING Y N 4  
N3F CAD CAI  SING Y N 5  
N3F CAE CAJ  DOUB Y N 6  
N3F CAF CAG  DOUB Y N 7  
N3F CAF CAH  SING Y N 8  
N3F CAG CAM  SING Y N 9  
N3F CAH CAR  DOUB Y N 10 
N3F CAI CAT  DOUB Y N 11 
N3F CAJ CAT  SING Y N 12 
N3F CAK CAN  DOUB Y N 13 
N3F CAK CAS  SING Y N 14 
N3F CAL CAO  SING Y N 15 
N3F CAL CAS  DOUB Y N 16 
N3F CAM CAV  DOUB Y N 17 
N3F CAN CAU  SING Y N 18 
N3F CAO CAU  DOUB Y N 19 
N3F NAP CAS  SING N N 20 
N3F NAP CAV  SING N N 21 
N3F CAQ CAT  SING N N 22 
N3F CAQ CAU  SING N N 23 
N3F CAR CAV  SING Y N 24 
N3F NAA HNAA SING N N 25 
N3F NAA HNAB SING N N 26 
N3F CAC HAC  SING N N 27 
N3F CAD HAD  SING N N 28 
N3F CAE HAE  SING N N 29 
N3F CAF HAF  SING N N 30 
N3F CAG HAG  SING N N 31 
N3F CAH HAH  SING N N 32 
N3F CAI HAI  SING N N 33 
N3F CAJ HAJ  SING N N 34 
N3F CAK HAK  SING N N 35 
N3F CAL HAL  SING N N 36 
N3F CAM HAM  SING N N 37 
N3F CAN HAN  SING N N 38 
N3F CAO HAO  SING N N 39 
N3F NAP HNAP SING N N 40 
# 
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 
N3F SMILES           ACDLabs              12.01 "O=C(c1ccccc1)c2ccc(cc2)Nc3ccccc3N"                                                                    
N3F SMILES_CANONICAL CACTVS               3.370 "Nc1ccccc1Nc2ccc(cc2)C(=O)c3ccccc3"                                                                    
N3F SMILES           CACTVS               3.370 "Nc1ccccc1Nc2ccc(cc2)C(=O)c3ccccc3"                                                                    
N3F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C(=O)c2ccc(cc2)Nc3ccccc3N"                                                                  
N3F SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C(=O)c2ccc(cc2)Nc3ccccc3N"                                                                  
N3F InChI            InChI                1.03  "InChI=1S/C19H16N2O/c20-17-8-4-5-9-18(17)21-16-12-10-15(11-13-16)19(22)14-6-2-1-3-7-14/h1-13,21H,20H2" 
N3F InChIKey         InChI                1.03  RAWYMBACZSQNDD-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 
N3F "SYSTEMATIC NAME" ACDLabs              12.01 "{4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone" 
N3F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[4-[(2-aminophenyl)amino]phenyl]-phenyl-methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
N3F "Create component"     2011-03-10 PDBJ 
N3F "Modify aromatic_flag" 2011-06-04 RCSB 
N3F "Modify descriptor"    2011-06-04 RCSB 
# 
