data_AEH
# 
_chem_comp.id                                    AEH 
_chem_comp.name                                  4-(2-aminoethyl)-2-ethylphenol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-07 
_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                        165.232 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AEH 
_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        3BUG 
_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 
AEH C4   C4   C 0 1 N N N -21.888 42.568 89.867 2.319  -1.466 0.585  C4   AEH 1  
AEH C5   C5   C 0 1 Y N N -18.976 40.459 91.136 -0.974 0.373  0.413  C5   AEH 2  
AEH C6   C6   C 0 1 Y N N -20.974 39.815 92.353 0.761  1.873  -0.274 C6   AEH 3  
AEH C8   C8   C 0 1 N N N -21.962 42.262 88.366 2.678  -2.104 -0.758 C8   AEH 4  
AEH C10  C10  C 0 1 N N N -17.503 40.288 90.880 -2.432 0.101  0.681  C10  AEH 5  
AEH N12  N12  N 0 1 N N N -15.422 39.958 92.211 -4.518 -0.683 -0.334 N12  AEH 6  
AEH O7   O7   O 0 1 N N N -23.031 40.886 91.871 3.017  1.118  -0.321 O7   AEH 7  
AEH C3   C3   C 0 1 Y N N -21.689 40.755 91.616 1.702  0.872  -0.079 C3   AEH 8  
AEH C9   C9   C 0 1 Y N N -19.609 39.669 92.107 -0.575 1.621  -0.027 C9   AEH 9  
AEH C11  C11  C 0 1 N N N -16.667 40.798 92.059 -3.097 -0.418 -0.595 C11  AEH 10 
AEH C2   C2   C 0 1 Y N N -19.708 41.401 90.401 -0.038 -0.625 0.613  C2   AEH 11 
AEH C1   C1   C 0 1 Y N N -21.078 41.556 90.636 1.299  -0.378 0.368  C1   AEH 12 
AEH H4   H4   H 0 1 N N N -21.420 43.555 89.996 1.905  -2.225 1.249  H4   AEH 13 
AEH H4A  H4A  H 0 1 N N N -22.914 42.539 90.261 3.215  -1.039 1.036  H4A  AEH 14 
AEH H6   H6   H 0 1 N N N -21.467 39.211 93.100 1.073  2.847  -0.621 H6   AEH 15 
AEH H8   H8   H 0 1 N N N -21.980 43.205 87.799 3.416  -2.891 -0.601 H8   AEH 16 
AEH H8A  H8A  H 0 1 N N N -21.083 41.672 88.068 1.782  -2.531 -1.208 H8A  AEH 17 
AEH H8B  H8B  H 0 1 N N N -22.877 41.690 88.153 3.092  -1.346 -1.422 H8B  AEH 18 
AEH H10  H10  H 0 1 N N N -17.290 39.219 90.730 -2.523 -0.647 1.469  H10  AEH 19 
AEH H10A H10A H 0 0 N N N -17.236 40.872 89.987 -2.921 1.022  0.997  H10A AEH 20 
AEH HN12 HN12 H 0 0 N N N -15.032 39.772 91.309 -4.980 0.140  0.022  HN12 AEH 21 
AEH HN1A HN1A H 0 0 N N N -14.753 40.451 92.768 -4.980 -1.027 -1.162 HN1A AEH 22 
AEH HO7  HO7  H 0 1 N N N -23.174 40.916 92.810 3.502  1.450  0.447  HO7  AEH 23 
AEH H9   H9   H 0 1 N N N -19.037 38.944 92.667 -1.307 2.400  -0.179 H9   AEH 24 
AEH H11  H11  H 0 1 N N N -16.380 41.844 91.875 -3.006 0.330  -1.383 H11  AEH 25 
AEH H11A H11A H 0 0 N N N -17.263 40.730 92.981 -2.608 -1.339 -0.911 H11A AEH 26 
AEH H2   H2   H 0 1 N N N -19.215 42.006 89.654 -0.352 -1.597 0.961  H2   AEH 27 
# 
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 
AEH C4  C8   SING N N 1  
AEH C4  C1   SING N N 2  
AEH C5  C10  SING N N 3  
AEH C5  C9   DOUB N N 4  
AEH C5  C2   SING N N 5  
AEH C6  C3   DOUB Y N 6  
AEH C6  C9   SING Y N 7  
AEH C10 C11  SING Y N 8  
AEH N12 C11  SING Y N 9  
AEH O7  C3   SING N N 10 
AEH C3  C1   SING N N 11 
AEH C2  C1   DOUB N N 12 
AEH C4  H4   SING N N 13 
AEH C4  H4A  SING N N 14 
AEH C6  H6   SING N N 15 
AEH C8  H8   SING N N 16 
AEH C8  H8A  SING N N 17 
AEH C8  H8B  SING N N 18 
AEH C10 H10  SING N N 19 
AEH C10 H10A SING N N 20 
AEH N12 HN12 SING N N 21 
AEH N12 HN1A SING Y N 22 
AEH O7  HO7  SING N N 23 
AEH C9  H9   SING N N 24 
AEH C11 H11  SING N N 25 
AEH C11 H11A SING Y N 26 
AEH C2  H2   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 
AEH SMILES           ACDLabs              10.04 Oc1ccc(cc1CC)CCN                                                         
AEH InChI            InChI                1.02b InChI=1/C10H15NO/c1-2-9-7-8(5-6-11)3-4-10(9)12/h3-4,7,12H,2,5-6,11H2,1H3 
AEH InChIKey         InChI                1.02b LDAFQVRTSOETPE-UHFFFAOYAR                                                
AEH SMILES_CANONICAL CACTVS               3.341 CCc1cc(CCN)ccc1O                                                         
AEH SMILES           CACTVS               3.341 CCc1cc(CCN)ccc1O                                                         
AEH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCc1cc(ccc1O)CCN                                                         
AEH SMILES           "OpenEye OEToolkits" 1.5.0 CCc1cc(ccc1O)CCN                                                         
# 
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 
AEH "SYSTEMATIC NAME" ACDLabs              10.04 4-(2-aminoethyl)-2-ethylphenol  
AEH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(2-aminoethyl)-2-ethyl-phenol 
# 
