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 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 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 Y N 4 AEH C5 C2 SING Y N 5 AEH C6 C3 DOUB Y N 6 AEH C6 C9 SING Y N 7 AEH C10 C11 SING N N 8 AEH N12 C11 SING N N 9 AEH O7 C3 SING N N 10 AEH C3 C1 SING Y N 11 AEH C2 C1 DOUB Y 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 N 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 N 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 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" AEH InChI InChI 1.03 "InChI=1S/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 1.03 LDAFQVRTSOETPE-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AEH "Create component" 2008-01-07 PDBJ AEH "Modify aromatic_flag" 2011-06-04 RCSB AEH "Modify descriptor" 2011-06-04 RCSB #