data_AFF
# 
_chem_comp.id                                    AFF 
_chem_comp.name                                  2-ACETYLAMINOFLUORENE-3-YL 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-27 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        223.270 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     AFF 
_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        2GE2 
_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 
AFF C1  C1  C 0 1 Y N N -5.627 0.648  17.574 1.008  -1.324 -0.126 C1  AFF 1  
AFF C2  C2  C 0 1 Y N N -4.525 -0.224 17.586 1.963  -0.329 -0.296 C2  AFF 2  
AFF N2  N2  N 0 1 N N N -4.571 -1.565 18.240 3.319  -0.665 -0.365 N2  AFF 3  
AFF C3  C3  C 0 1 Y N N -3.311 0.126  17.009 1.569  0.999  -0.404 C3  AFF 4  
AFF C4  C4  C 0 1 Y N N -3.237 1.390  16.352 0.234  1.334  -0.337 C4  AFF 5  
AFF C5  C5  C 0 1 Y N N -3.527 4.263  15.036 -3.074 1.509  -0.104 C5  AFF 6  
AFF C6  C6  C 0 1 Y N N -3.945 5.520  14.568 -4.434 1.315  0.020  C6  AFF 7  
AFF C7  C7  C 0 1 Y N N -5.244 5.987  14.833 -4.944 0.040  0.190  C7  AFF 8  
AFF C8  C8  C 0 1 Y N N -6.143 5.202  15.562 -4.089 -1.048 0.238  C8  AFF 9  
AFF C9  C9  C 0 1 N N N -6.475 2.957  16.792 -1.570 -1.829 0.128  C9  AFF 10 
AFF C10 C10 C 0 1 Y N N -5.486 1.872  16.937 -0.327 -0.992 -0.053 C10 AFF 11 
AFF C11 C11 C 0 1 Y N N -4.303 2.244  16.330 -0.729 0.337  -0.160 C11 AFF 12 
AFF C12 C12 C 0 1 Y N N -4.429 3.493  15.763 -2.207 0.417  -0.056 C12 AFF 13 
AFF C13 C13 C 0 1 Y N N -5.715 3.960  16.009 -2.729 -0.863 0.116  C13 AFF 14 
AFF C40 C40 C 0 1 N N N -5.607 -2.133 18.863 4.241  0.137  0.202  C40 AFF 15 
AFF O40 O40 O 0 1 N N N -6.772 -1.867 18.581 3.891  1.096  0.857  O40 AFF 16 
AFF C31 C31 C 0 1 N N N -5.319 -3.154 19.957 5.708  -0.156 0.021  C31 AFF 17 
AFF H1  H1  H 0 1 N N N -6.574 0.371  18.039 1.313  -2.357 -0.043 H1  AFF 18 
AFF HN2 HN2 H 0 1 N N N -3.719 -2.105 18.209 3.595  -1.476 -0.821 HN2 AFF 19 
AFF H3  H3  H 0 1 N N N -2.457 -0.533 17.056 2.312  1.772  -0.540 H3  AFF 20 
AFF H4  H4  H 0 1 N N N -2.303 1.687  15.876 -0.068 2.367  -0.421 H4  AFF 21 
AFF H5  H5  H 0 1 N N N -2.519 3.907  14.823 -2.681 2.506  -0.237 H5  AFF 22 
AFF H6  H6  H 0 1 N N N -3.328 6.052  13.844 -5.104 2.161  -0.017 H6  AFF 23 
AFF H7  H7  H 0 1 N N N -5.562 6.953  14.442 -6.009 -0.106 0.286  H7  AFF 24 
AFF H8  H8  H 0 1 N N N -7.154 5.554  15.768 -4.489 -2.042 0.371  H8  AFF 25 
AFF HD  HD  H 0 1 N N N -7.402 2.633  16.321 -1.666 -2.541 -0.693 HD  AFF 26 
AFF HU  HU  H 0 1 N N N -6.515 3.390  17.792 -1.531 -2.357 1.080  HU  AFF 27 
AFF H33 H33 H 0 1 N N N -4.449 -3.752 19.684 6.272  0.777  0.048  H33 AFF 28 
AFF H31 H31 H 0 1 N N N -6.164 -3.831 20.087 6.049  -0.810 0.824  H31 AFF 29 
AFF H32 H32 H 0 1 N N N -5.126 -2.624 20.890 5.865  -0.647 -0.939 H32 AFF 30 
# 
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 
AFF C1  C2  SING Y N 1  
AFF C1  C10 DOUB Y N 2  
AFF C1  H1  SING N N 3  
AFF C2  N2  SING N N 4  
AFF C2  C3  DOUB Y N 5  
AFF N2  C40 SING N N 6  
AFF N2  HN2 SING N N 7  
AFF C3  C4  SING Y N 8  
AFF C3  H3  SING N N 9  
AFF C4  C11 DOUB Y N 10 
AFF C4  H4  SING N N 11 
AFF C5  C6  SING Y N 12 
AFF C5  C12 DOUB Y N 13 
AFF C5  H5  SING N N 14 
AFF C6  C7  DOUB Y N 15 
AFF C6  H6  SING N N 16 
AFF C7  C8  SING Y N 17 
AFF C7  H7  SING N N 18 
AFF C8  C13 DOUB Y N 19 
AFF C8  H8  SING N N 20 
AFF C9  C10 SING N N 21 
AFF C9  C13 SING N N 22 
AFF C9  HD  SING N N 23 
AFF C9  HU  SING N N 24 
AFF C10 C11 SING Y N 25 
AFF C11 C12 SING N N 26 
AFF C12 C13 SING Y N 27 
AFF C40 O40 DOUB N N 28 
AFF C40 C31 SING N N 29 
AFF C31 H33 SING N N 30 
AFF C31 H31 SING N N 31 
AFF C31 H32 SING N N 32 
# 
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 
AFF SMILES           ACDLabs              10.04 "O=C(Nc3ccc2c1ccccc1Cc2c3)C"                                                                            
AFF InChI            InChI                1.02b "InChI=1/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)/f/h16H" 
AFF InChIKey         InChI                1.02b CZIHNRWJTSTCEX-WYUMXYHSCF                                                                               
AFF SMILES_CANONICAL CACTVS               3.341 "CC(=O)Nc1ccc2c(Cc3ccccc23)c1"                                                                          
AFF SMILES           CACTVS               3.341 "CC(=O)Nc1ccc2c(Cc3ccccc23)c1"                                                                          
AFF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1ccc-2c(c1)Cc3c2cccc3"                                                                         
AFF SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1ccc-2c(c1)Cc3c2cccc3"                                                                         
# 
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 
AFF "SYSTEMATIC NAME" ACDLabs              10.04 N-9H-fluoren-2-ylacetamide      
AFF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(9H-fluoren-2-yl)ethanamide" 
# 
