data_AEG # _chem_comp.id AEG _chem_comp.name "4-[(2R)-2-aminopropyl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 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 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 151.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AEG _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 3BUF _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 AEG C4 C4 C 0 1 N N N -18.480 40.267 93.567 -1.644 0.478 -0.816 C4 AEG 1 AEG C5 C5 C 0 1 Y N N -22.148 39.372 94.032 1.882 1.184 0.333 C5 AEG 2 AEG C6 C6 C 0 1 Y N N -22.002 41.641 93.115 1.768 -1.090 -0.430 C6 AEG 3 AEG C7 C7 C 0 1 N N R -17.901 39.274 92.551 -2.487 0.109 0.407 C7 AEG 4 AEG C8 C8 C 0 1 Y N N -22.749 40.550 93.579 2.498 -0.036 0.100 C8 AEG 5 AEG O11 O11 O 0 1 N N N -24.112 40.630 93.595 3.816 -0.200 0.391 O11 AEG 6 AEG C3 C3 C 0 1 Y N N -20.609 41.536 93.112 0.429 -0.921 -0.725 C3 AEG 7 AEG C2 C2 C 0 1 Y N N -20.757 39.288 94.021 0.542 1.348 0.036 C2 AEG 8 AEG C1 C1 C 0 1 Y N N -19.987 40.361 93.560 -0.183 0.296 -0.492 C1 AEG 9 AEG N10 N10 N 0 1 N N N -16.432 39.032 92.830 -2.328 -1.322 0.698 N10 AEG 10 AEG C9 C9 C 0 1 N N N -18.094 39.792 91.123 -3.959 0.411 0.122 C9 AEG 11 AEG H4 H4 H 0 1 N N N -18.167 39.943 94.571 -1.914 -0.168 -1.651 H4 AEG 12 AEG H4A H4A H 0 1 N N N -18.100 41.261 93.289 -1.830 1.517 -1.085 H4A AEG 13 AEG H5 H5 H 0 1 N N N -22.748 38.545 94.383 2.447 2.005 0.750 H5 AEG 14 AEG H6 H6 H 0 1 N N N -22.491 42.540 92.769 2.246 -2.041 -0.612 H6 AEG 15 AEG H7 H7 H 0 1 N N N -18.440 38.320 92.650 -2.156 0.693 1.266 H7 AEG 16 AEG HO11 HO11 H 0 0 N N N -24.418 40.649 94.494 3.984 -0.510 1.291 HO11 AEG 17 AEG H3 H3 H 0 1 N N N -20.008 42.363 92.763 -0.140 -1.741 -1.138 H3 AEG 18 AEG H2 H2 H 0 1 N N N -20.271 38.389 94.370 0.062 2.298 0.217 H2 AEG 19 AEG HN10 HN10 H 0 0 N N N -15.932 38.979 91.965 -1.355 -1.559 0.827 HN10 AEG 20 AEG HN1A HN1A H 0 0 N N N -16.069 39.785 93.379 -2.875 -1.590 1.503 HN1A AEG 21 AEG H9 H9 H 0 1 N N N -18.140 40.891 91.134 -4.559 0.149 0.993 H9 AEG 22 AEG H9A H9A H 0 1 N N N -17.249 39.467 90.498 -4.077 1.473 -0.094 H9A AEG 23 AEG H9B H9B H 0 1 N N N -19.031 39.390 90.711 -4.290 -0.173 -0.737 H9B AEG 24 # 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 AEG C4 C7 SING N N 1 AEG C4 C1 SING N N 2 AEG C5 C8 DOUB Y N 3 AEG C5 C2 SING Y N 4 AEG C6 C8 SING Y N 5 AEG C6 C3 DOUB Y N 6 AEG C7 N10 SING N N 7 AEG C7 C9 SING N N 8 AEG C8 O11 SING N N 9 AEG C3 C1 SING Y N 10 AEG C2 C1 DOUB Y N 11 AEG C4 H4 SING N N 12 AEG C4 H4A SING N N 13 AEG C5 H5 SING N N 14 AEG C6 H6 SING N N 15 AEG C7 H7 SING N N 16 AEG O11 HO11 SING N N 17 AEG C3 H3 SING N N 18 AEG C2 H2 SING N N 19 AEG N10 HN10 SING N N 20 AEG N10 HN1A SING N N 21 AEG C9 H9 SING N N 22 AEG C9 H9A SING N N 23 AEG C9 H9B SING N N 24 # 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 AEG SMILES ACDLabs 10.04 "Oc1ccc(cc1)CC(N)C" AEG SMILES_CANONICAL CACTVS 3.341 "C[C@@H](N)Cc1ccc(O)cc1" AEG SMILES CACTVS 3.341 "C[CH](N)Cc1ccc(O)cc1" AEG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](Cc1ccc(cc1)O)N" AEG SMILES "OpenEye OEToolkits" 1.5.0 "CC(Cc1ccc(cc1)O)N" AEG InChI InChI 1.03 "InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/t7-/m1/s1" AEG InChIKey InChI 1.03 GIKNHHRFLCDOEU-SSDOTTSWSA-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 AEG "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(2R)-2-aminopropyl]phenol" AEG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(2R)-2-aminopropyl]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 AEG "Create component" 2008-01-07 PDBJ AEG "Modify aromatic_flag" 2011-06-04 RCSB AEG "Modify descriptor" 2011-06-04 RCSB #