data_PEA # _chem_comp.id PEA _chem_comp.name 2-PHENYLETHYLAMINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 122.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PEA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 PEA "C1'" "C1'" C 0 1 Y N N N N N 29.498 14.964 16.424 0.093 -0.001 0.354 "C1'" PEA 1 PEA "C6'" "C6'" C 0 1 Y N N N N N 28.883 15.453 17.564 0.764 1.197 0.191 "C6'" PEA 2 PEA "C5'" "C5'" C 0 1 Y N N N N N 28.685 14.620 18.658 2.107 1.198 -0.138 "C5'" PEA 3 PEA "C4'" "C4'" C 0 1 Y N N N N N 29.102 13.296 18.607 2.778 0.001 -0.304 "C4'" PEA 4 PEA "C3'" "C3'" C 0 1 Y N N N N N 29.717 12.804 17.458 2.107 -1.197 -0.141 "C3'" PEA 5 PEA "C2'" "C2'" C 0 1 Y N N N N N 29.912 13.637 16.367 0.766 -1.197 0.193 "C2'" PEA 6 PEA C2 C2 C 0 1 N N N N N N 29.739 15.890 15.257 -1.370 -0.001 0.713 C2 PEA 7 PEA C1 C1 C 0 1 N N N N N N 29.095 15.433 13.971 -2.209 0.001 -0.567 C1 PEA 8 PEA N N N 1 1 N N N Y Y N 29.990 14.912 12.955 -3.636 0.000 -0.217 N PEA 9 PEA "H6'" "H6'" H 0 1 N N N N N N 28.551 16.504 17.600 0.240 2.132 0.321 "H6'" PEA 10 PEA "H5'" "H5'" H 0 1 N N N N N N 28.196 15.009 19.567 2.631 2.133 -0.265 "H5'" PEA 11 PEA "H4'" "H4'" H 0 1 N N N N N N 28.945 12.636 19.477 3.827 0.001 -0.562 "H4'" PEA 12 PEA "H3'" "H3'" H 0 1 N N N N N N 30.050 11.753 17.412 2.632 -2.132 -0.271 "H3'" PEA 13 PEA "H2'" "H2'" H 0 1 N N N N N N 30.395 13.245 15.456 0.242 -2.133 0.320 "H2'" PEA 14 PEA H21 1H2 H 0 1 N N N N N N 29.419 16.928 15.508 -1.601 0.888 1.300 H21 PEA 15 PEA H22 2H2 H 0 1 N N N N N N 30.831 16.059 15.110 -1.601 -0.892 1.297 H22 PEA 16 PEA H11 1H1 H 0 1 N N N N N N 28.300 14.683 14.193 -1.979 -0.888 -1.154 H11 PEA 17 PEA H12 2H1 H 0 1 N N N N N N 28.479 16.258 13.543 -1.979 0.892 -1.151 H12 PEA 18 PEA HN1 1HN H 0 1 N N N Y Y N 30.784 15.579 12.934 -4.189 0.002 -1.061 HN1 PEA 19 PEA HN2 2HN H 0 1 N Y N Y Y N 29.597 14.904 12.000 -3.849 0.823 0.327 HN2 PEA 20 PEA HN3 3HN H 0 1 N N N Y Y N 30.396 13.996 13.218 -3.849 -0.825 0.324 HN3 PEA 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 PEA "C1'" "C6'" DOUB Y N 1 PEA "C1'" "C2'" SING Y N 2 PEA "C1'" C2 SING N N 3 PEA "C6'" "C5'" SING Y N 4 PEA "C6'" "H6'" SING N N 5 PEA "C5'" "C4'" DOUB Y N 6 PEA "C5'" "H5'" SING N N 7 PEA "C4'" "C3'" SING Y N 8 PEA "C4'" "H4'" SING N N 9 PEA "C3'" "C2'" DOUB Y N 10 PEA "C3'" "H3'" SING N N 11 PEA "C2'" "H2'" SING N N 12 PEA C2 C1 SING N N 13 PEA C2 H21 SING N N 14 PEA C2 H22 SING N N 15 PEA C1 N SING N N 16 PEA C1 H11 SING N N 17 PEA C1 H12 SING N N 18 PEA N HN1 SING N N 19 PEA N HN2 SING N N 20 PEA N HN3 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 PEA SMILES ACDLabs 10.04 "c1ccccc1CC[NH3+]" PEA SMILES_CANONICAL CACTVS 3.341 "[NH3+]CCc1ccccc1" PEA SMILES CACTVS 3.341 "[NH3+]CCc1ccccc1" PEA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC[NH3+]" PEA SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC[NH3+]" PEA InChI InChI 1.03 InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1 PEA InChIKey InChI 1.03 BHHGXPLMPWCGHP-UHFFFAOYSA-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 PEA "SYSTEMATIC NAME" ACDLabs 10.04 2-phenylethanaminium PEA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 phenethylazanium # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PEA "Create component" 1999-07-08 RCSB PEA "Modify descriptor" 2011-06-04 RCSB PEA "Modify backbone" 2023-11-03 PDBE #