data_AEF
# 
_chem_comp.id                                    AEF 
_chem_comp.name                                  4-(2-aminoethyl)phenol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        137.179 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AEF 
_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        3BRA 
_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 
AEF C4   C4   C 0 1 N N N -18.444 39.895 92.682 -1.918 0.013  -0.699 C4   AEF 1  
AEF C5   C5   C 0 1 Y N N -21.812 41.598 93.279 1.603  1.199  -0.029 C5   AEF 2  
AEF C6   C6   C 0 1 Y N N -21.914 39.319 94.116 1.591  -1.203 -0.022 C6   AEF 3  
AEF C7   C7   C 0 1 N N N -17.616 39.377 93.871 -2.690 0.021  0.622  C7   AEF 4  
AEF C8   C8   C 0 1 Y N N -22.515 40.560 93.894 2.280  -0.005 0.105  C8   AEF 5  
AEF O10  O10  O 0 1 N N N -23.817 40.752 94.294 3.614  -0.011 0.360  O10  AEF 6  
AEF C3   C3   C 0 1 Y N N -20.595 39.118 93.717 0.234  -1.194 -0.282 C3   AEF 7  
AEF C2   C2   C 0 1 Y N N -20.489 41.379 92.882 0.246  1.202  -0.289 C2   AEF 8  
AEF C1   C1   C 0 1 Y N N -19.875 40.140 93.103 -0.438 0.007  -0.415 C1   AEF 9  
AEF N9   N9   N 0 1 N N N -16.170 39.289 93.549 -4.133 0.027  0.345  N9   AEF 10 
AEF H4   H4   H 0 1 N N N -18.007 40.838 92.322 -2.182 -0.877 -1.269 H4   AEF 11 
AEF H4A  H4A  H 0 1 N N N -18.431 39.140 91.882 -2.173 0.903  -1.274 H4A  AEF 12 
AEF H5   H5   H 0 1 N N N -22.283 42.556 93.112 2.136  2.132  0.074  H5   AEF 13 
AEF H6   H6   H 0 1 N N N -22.467 38.523 94.592 2.116  -2.141 0.082  H6   AEF 14 
AEF H7   H7   H 0 1 N N N -17.746 40.069 94.717 -2.434 -0.869 1.197  H7   AEF 15 
AEF H7A  H7A  H 0 1 N N N -17.971 38.366 94.118 -2.426 0.911  1.192  H7A  AEF 16 
AEF HO10 HO10 H 0 0 N N N -23.854 40.796 95.242 3.835  -0.009 1.302  HO10 AEF 17 
AEF H3   H3   H 0 1 N N N -20.126 38.160 93.885 -0.302 -2.126 -0.381 H3   AEF 18 
AEF H2   H2   H 0 1 N N N -19.936 42.172 92.401 -0.281 2.139  -0.393 H2   AEF 19 
AEF HN9  HN9  H 0 1 N N N -16.050 39.269 92.556 -4.393 -0.755 -0.237 HN9  AEF 20 
AEF HN9A HN9A H 0 0 N N N -15.696 40.084 93.926 -4.665 0.032  1.202  HN9A AEF 21 
# 
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 
AEF C4  C7   SING N N 1  
AEF C4  C1   SING N N 2  
AEF C5  C8   DOUB N N 3  
AEF C5  C2   SING N N 4  
AEF C6  C8   SING Y N 5  
AEF C6  C3   DOUB Y N 6  
AEF C7  N9   SING N N 7  
AEF C8  O10  SING Y N 8  
AEF C3  C1   SING Y N 9  
AEF C2  C1   DOUB N N 10 
AEF C4  H4   SING N N 11 
AEF C4  H4A  SING N N 12 
AEF C5  H5   SING N N 13 
AEF C6  H6   SING N N 14 
AEF C7  H7   SING N N 15 
AEF C7  H7A  SING Y N 16 
AEF O10 HO10 SING N N 17 
AEF C3  H3   SING Y N 18 
AEF C2  H2   SING N N 19 
AEF N9  HN9  SING N N 20 
AEF N9  HN9A SING N N 21 
# 
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 
AEF SMILES           ACDLabs              10.04 Oc1ccc(cc1)CCN                                           
AEF InChI            InChI                1.02b InChI=1/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 
AEF InChIKey         InChI                1.02b DZGWFCGJZKJUFP-UHFFFAOYAB                                
AEF SMILES_CANONICAL CACTVS               3.341 NCCc1ccc(O)cc1                                           
AEF SMILES           CACTVS               3.341 NCCc1ccc(O)cc1                                           
AEF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCN)O                                           
AEF SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCN)O                                           
# 
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 
AEF "SYSTEMATIC NAME" ACDLabs              10.04 4-(2-aminoethyl)phenol 
AEF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(2-aminoethyl)phenol 
# 
