data_AF
# 
_chem_comp.id                                    AF 
_chem_comp.name                                  2-AMINOFLUORENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 N" 
_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                        181.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AF 
_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        1C0Y 
_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 
AF N   N   N 0 1 N N N 2.642 4.918  4.563 -0.221 0.000  4.438  N   AF 1  
AF C2  C2  C 0 1 Y N N 3.051 3.556  4.158 0.006  0.000  3.061  C2  AF 2  
AF C3  C3  C 0 1 Y N N 4.374 3.246  3.809 1.307  0.000  2.571  C3  AF 3  
AF C4  C4  C 0 1 Y N N 4.723 1.838  3.415 1.535  0.000  1.212  C4  AF 4  
AF C4A C4A C 0 1 Y N N 3.668 0.817  3.395 0.458  0.000  0.322  C4A AF 5  
AF C4B C4B C 0 1 Y N N 3.536 -0.627 3.057 0.419  0.000  -1.161 C4B AF 6  
AF C5  C5  C 0 1 Y N N 4.418 -1.698 2.582 1.445  -0.000 -2.107 C5  AF 7  
AF C6  C6  C 0 1 Y N N 3.879 -3.047 2.363 1.141  -0.000 -3.453 C6  AF 8  
AF C7  C7  C 0 1 Y N N 2.520 -3.304 2.612 -0.177 0.000  -3.869 C7  AF 9  
AF C8  C8  C 0 1 Y N N 1.654 -2.277 3.061 -1.199 0.000  -2.937 C8  AF 10 
AF C8A C8A C 0 1 Y N N 2.151 -0.985 3.277 -0.905 0.000  -1.590 C8A AF 11 
AF C9  C9  C 0 1 N N N 1.414 0.167  3.750 -1.781 0.001  -0.361 C9  AF 12 
AF C9A C9A C 0 1 Y N N 2.357 1.261  3.777 -0.842 0.000  0.819  C9A AF 13 
AF C1  C1  C 0 1 Y N N 2.081 2.577  4.134 -1.067 -0.004 2.178  C1  AF 14 
AF HN1 1HN H 0 1 N N N 3.282 5.682  4.487 -1.128 0.004  4.780  HN1 AF 15 
AF HN2 2HN H 0 1 N N N 2.925 5.559  3.822 0.528  0.000  5.053  HN2 AF 16 
AF H3  H3  H 0 1 N N N 4.960 4.055  3.852 2.141  0.000  3.257  H3  AF 17 
AF H4  H4  H 0 1 N N N 5.656 1.557  3.190 2.547  0.000  0.835  H4  AF 18 
AF H5  H5  H 0 1 N N N 5.384 -1.510 2.405 2.477  -0.000 -1.786 H5  AF 19 
AF H6  H6  H 0 1 N N N 4.382 -3.839 2.016 1.936  -0.001 -4.184 H6  AF 20 
AF H7  H7  H 0 1 N N N 2.204 -4.245 2.489 -0.409 0.000  -4.924 H7  AF 21 
AF H8  H8  H 0 1 N N N 0.678 -2.428 3.223 -2.228 0.000  -3.264 H8  AF 22 
AF H91 1H9 H 0 1 N N N 1.091 -0.033 4.772 -2.405 -0.892 -0.345 H91 AF 23 
AF H92 2H9 H 0 1 N N N 0.609 0.406  3.056 -2.404 0.895  -0.345 H92 AF 24 
AF H1  H1  H 0 1 N N N 1.142 2.853  4.344 -2.078 -0.004 2.558  H1  AF 25 
# 
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 
AF N   C2  SING N N 1  
AF N   HN1 SING N N 2  
AF N   HN2 SING N N 3  
AF C2  C3  DOUB Y N 4  
AF C2  C1  SING Y N 5  
AF C3  C4  SING Y N 6  
AF C3  H3  SING N N 7  
AF C4  C4A DOUB Y N 8  
AF C4  H4  SING N N 9  
AF C4A C4B SING Y N 10 
AF C4A C9A SING Y N 11 
AF C4B C5  DOUB Y N 12 
AF C4B C8A SING Y N 13 
AF C5  C6  SING Y N 14 
AF C5  H5  SING N N 15 
AF C6  C7  DOUB Y N 16 
AF C6  H6  SING N N 17 
AF C7  C8  SING Y N 18 
AF C7  H7  SING N N 19 
AF C8  C8A DOUB Y N 20 
AF C8  H8  SING N N 21 
AF C8A C9  SING N N 22 
AF C9  C9A SING N N 23 
AF C9  H91 SING N N 24 
AF C9  H92 SING N N 25 
AF C9A C1  DOUB Y N 26 
AF C1  H1  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 
AF SMILES           ACDLabs              10.04 "c1cccc3c1c2c(cc(N)cc2)C3"                                                  
AF SMILES_CANONICAL CACTVS               3.341 "Nc1ccc2c(Cc3ccccc23)c1"                                                    
AF SMILES           CACTVS               3.341 "Nc1ccc2c(Cc3ccccc23)c1"                                                    
AF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc-2c(c1)Cc3c2ccc(c3)N"                                                 
AF SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc-2c(c1)Cc3c2ccc(c3)N"                                                 
AF InChI            InChI                1.03  "InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2" 
AF InChIKey         InChI                1.03  CFRFHWQYWJMEJN-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 
AF "SYSTEMATIC NAME" ACDLabs              10.04 9H-fluoren-2-amine 
AF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 9H-fluoren-2-amine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AF "Create component"     1999-07-08 RCSB 
AF "Modify aromatic_flag" 2011-06-04 RCSB 
AF "Modify descriptor"    2011-06-04 RCSB 
# 
