data_3AO
# 
_chem_comp.id                                    3AO 
_chem_comp.name                                  "1-(3-aminophenyl)ethanone" 
_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                     2011-03-22 
_chem_comp.pdbx_modified_date                    2012-03-16 
_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                     3AO 
_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        3R59 
_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 
3AO CAA  CAA  C 0 1 N N N -2.227 15.938 18.480 3.067  -0.651 0.000  CAA  3AO 1  
3AO NAB  NAB  N 0 1 N N N 1.462  15.559 23.653 -2.842 1.361  -0.000 NAB  3AO 2  
3AO OAC  OAC  O 0 1 N N N -2.641 14.947 20.617 2.212  1.548  0.000  OAC  3AO 3  
3AO CAD  CAD  C 0 1 Y N N 1.862  16.596 20.063 -1.068 -1.863 -0.000 CAD  3AO 4  
3AO CAE  CAE  C 0 1 Y N N 2.163  16.343 21.409 -2.091 -0.934 0.000  CAE  3AO 5  
3AO CAF  CAF  C 0 1 Y N N 0.574  16.334 19.560 0.248  -1.448 -0.000 CAF  3AO 6  
3AO CAG  CAG  C 0 1 Y N N -0.129 15.559 21.768 -0.485 0.856  -0.000 CAG  3AO 7  
3AO CAH  CAH  C 0 1 N N N -1.827 15.521 19.896 1.953  0.364  -0.000 CAH  3AO 8  
3AO CAI  CAI  C 0 1 Y N N 1.167  15.823 22.270 -1.803 0.427  0.000  CAI  3AO 9  
3AO CAJ  CAJ  C 0 1 Y N N -0.436 15.812 20.408 0.550  -0.083 -0.000 CAJ  3AO 10 
3AO HAA  HAA  H 0 1 N N N -3.269 15.642 18.291 4.027  -0.137 0.000  HAA  3AO 11 
3AO HAAA HAAA H 0 0 N N N -2.131 17.029 18.378 2.989  -1.276 0.890  HAAA 3AO 12 
3AO HAAB HAAB H 0 0 N N N -1.568 15.443 17.752 2.989  -1.276 -0.890 HAAB 3AO 13 
3AO HNAB HNAB H 0 0 N N N 0.647  15.198 24.105 -3.764 1.060  -0.000 HNAB 3AO 14 
3AO HNAA HNAA H 0 0 N N N 2.201  14.888 23.714 -2.641 2.310  0.000  HNAA 3AO 15 
3AO HAD  HAD  H 0 1 N N N 2.623  16.994 19.408 -1.299 -2.918 0.004  HAD  3AO 16 
3AO HAE  HAE  H 0 1 N N N 3.154  16.545 21.788 -3.119 -1.266 0.000  HAE  3AO 17 
3AO HAF  HAF  H 0 1 N N N 0.353  16.532 18.521 1.044  -2.178 -0.000 HAF  3AO 18 
3AO HAG  HAG  H 0 1 N N N -0.889 15.162 22.425 -0.259 1.912  -0.000 HAG  3AO 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 
3AO CAA CAH  SING N N 1  
3AO NAB CAI  SING N N 2  
3AO OAC CAH  DOUB N N 3  
3AO CAD CAE  DOUB Y N 4  
3AO CAD CAF  SING Y N 5  
3AO CAE CAI  SING Y N 6  
3AO CAF CAJ  DOUB Y N 7  
3AO CAG CAI  DOUB Y N 8  
3AO CAG CAJ  SING Y N 9  
3AO CAH CAJ  SING N N 10 
3AO CAA HAA  SING N N 11 
3AO CAA HAAA SING N N 12 
3AO CAA HAAB SING N N 13 
3AO NAB HNAB SING N N 14 
3AO NAB HNAA SING N N 15 
3AO CAD HAD  SING N N 16 
3AO CAE HAE  SING N N 17 
3AO CAF HAF  SING N N 18 
3AO CAG HAG  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 
3AO SMILES           ACDLabs              12.01 "O=C(c1cc(N)ccc1)C"                                     
3AO SMILES_CANONICAL CACTVS               3.370 "CC(=O)c1cccc(N)c1"                                     
3AO SMILES           CACTVS               3.370 "CC(=O)c1cccc(N)c1"                                     
3AO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)c1cccc(c1)N"                                     
3AO SMILES           "OpenEye OEToolkits" 1.7.0 "CC(=O)c1cccc(c1)N"                                     
3AO InChI            InChI                1.03  "InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3" 
3AO InChIKey         InChI                1.03  CKQHAYFOPRIUOM-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 
3AO "SYSTEMATIC NAME" ACDLabs              12.01 "1-(3-aminophenyl)ethanone" 
3AO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-(3-aminophenyl)ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3AO "Create component"     2011-03-22 RCSB 
3AO "Modify aromatic_flag" 2011-06-04 RCSB 
3AO "Modify descriptor"    2011-06-04 RCSB 
# 
