data_PRA # _chem_comp.id PRA _chem_comp.name 3-PHENYLPROPYLAMINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _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 135.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PRA _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 1TNK _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 PRA C1 C1 C 0 1 N N N N N N 29.185 15.953 14.341 3.220 -0.027 -0.316 C1 PRA 1 PRA C2 C2 C 0 1 N N N N N N 29.736 15.891 15.722 1.783 -0.008 0.211 C2 PRA 2 PRA C3 C3 C 0 1 N N N N N N 29.362 14.520 16.161 0.807 -0.033 -0.967 C3 PRA 3 PRA "C1'" "C1'" C 0 1 Y N N N N N 29.374 14.352 17.650 -0.607 -0.014 -0.448 "C1'" PRA 4 PRA "C2'" "C2'" C 0 1 Y N N N N N 29.750 13.100 18.107 -1.251 1.191 -0.240 "C2'" PRA 5 PRA "C3'" "C3'" C 0 1 Y N N N N N 29.217 12.610 19.283 -2.549 1.208 0.236 "C3'" PRA 6 PRA "C4'" "C4'" C 0 1 Y N N N N N 28.315 13.371 20.002 -3.203 0.020 0.504 "C4'" PRA 7 PRA "C5'" "C5'" C 0 1 Y N N N N N 27.948 14.629 19.547 -2.559 -1.185 0.295 "C5'" PRA 8 PRA "C6'" "C6'" C 0 1 Y N N N N N 28.478 15.124 18.370 -1.263 -1.203 -0.185 "C6'" PRA 9 PRA N N N 0 1 N N N Y Y N 29.769 15.069 13.334 4.156 -0.003 0.815 N PRA 10 PRA H11 H11 H 0 1 N N N N N N 28.113 15.715 14.404 3.380 -0.933 -0.901 H11 PRA 11 PRA H12 H12 H 0 1 N N N N N N 29.311 16.986 13.984 3.387 0.847 -0.946 H12 PRA 12 PRA H21 H21 H 0 1 N N N N N N 30.828 16.023 15.720 1.616 -0.882 0.841 H21 PRA 13 PRA H22 H22 H 0 1 N N N N N N 29.276 16.654 16.367 1.623 0.897 0.796 H22 PRA 14 PRA H31 H31 H 0 1 N N N N N N 28.349 14.299 15.793 0.975 0.840 -1.597 H31 PRA 15 PRA H32 H32 H 0 1 N N N N N N 30.075 13.806 15.723 0.968 -0.939 -1.552 H32 PRA 16 PRA "H2'" "H2'" H 0 1 N N N N N N 30.458 12.509 17.545 -0.740 2.119 -0.449 "H2'" PRA 17 PRA "H3'" "H3'" H 0 1 N N N N N N 29.505 11.632 19.641 -3.051 2.150 0.400 "H3'" PRA 18 PRA "H4'" "H4'" H 0 1 N N N N N N 27.895 12.986 20.919 -4.216 0.034 0.876 "H4'" PRA 19 PRA "H5'" "H5'" H 0 1 N N N N N N 27.246 15.223 20.114 -3.070 -2.114 0.504 "H5'" PRA 20 PRA "H6'" "H6'" H 0 1 N N N N N N 28.196 16.104 18.015 -0.762 -2.145 -0.352 "H6'" PRA 21 PRA HN1 HN1 H 0 1 N N N Y Y N 29.309 15.212 12.457 5.113 -0.015 0.493 HN1 PRA 22 PRA HN2 HN2 H 0 1 N Y N Y Y N 30.743 15.273 13.237 3.985 0.794 1.410 HN2 PRA 23 # 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 PRA C1 C2 SING N N 1 PRA C1 N SING N N 2 PRA C1 H11 SING N N 3 PRA C1 H12 SING N N 4 PRA C2 C3 SING N N 5 PRA C2 H21 SING N N 6 PRA C2 H22 SING N N 7 PRA C3 "C1'" SING N N 8 PRA C3 H31 SING N N 9 PRA C3 H32 SING N N 10 PRA "C1'" "C2'" DOUB Y N 11 PRA "C1'" "C6'" SING Y N 12 PRA "C2'" "C3'" SING Y N 13 PRA "C2'" "H2'" SING N N 14 PRA "C3'" "C4'" DOUB Y N 15 PRA "C3'" "H3'" SING N N 16 PRA "C4'" "C5'" SING Y N 17 PRA "C4'" "H4'" SING N N 18 PRA "C5'" "C6'" DOUB Y N 19 PRA "C5'" "H5'" SING N N 20 PRA "C6'" "H6'" SING N N 21 PRA N HN1 SING N N 22 PRA N HN2 SING N N 23 # 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 PRA SMILES ACDLabs 12.01 "C(CCc1ccccc1)N" PRA InChI InChI 1.03 InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2 PRA InChIKey InChI 1.03 LYUQWQRTDLVQGA-UHFFFAOYSA-N PRA SMILES_CANONICAL CACTVS 3.385 NCCCc1ccccc1 PRA SMILES CACTVS 3.385 NCCCc1ccccc1 PRA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCCN" PRA SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCCN" # 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 PRA "SYSTEMATIC NAME" ACDLabs 12.01 3-phenylpropan-1-amine PRA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 3-phenylpropan-1-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PRA "Create component" 1999-07-08 RCSB PRA "Modify descriptor" 2011-06-04 RCSB PRA "Modify charge" 2020-04-24 RCSB PRA "Modify backbone" 2023-11-03 PDBE #