data_GRN # _chem_comp.id GRN _chem_comp.name 2-phenyl-L-alanine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-02 _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 165.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GRN _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 4WJ5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 GRN O O O 0 1 N N N Y N Y 25.652 52.203 -1.470 1.270 -1.122 1.364 O GRN 1 GRN C C C 0 1 N N N Y N Y 25.135 51.526 -2.382 1.767 -0.329 0.599 C GRN 2 GRN CA CA C 0 1 N N R Y N N 24.202 52.134 -3.408 0.967 0.197 -0.565 CA GRN 3 GRN C1 C1 C 0 1 N N N N N N 23.629 53.469 -2.912 1.267 -0.639 -1.811 C1 GRN 4 GRN N N N 0 1 N N N Y Y N 23.160 51.144 -3.652 1.331 1.598 -0.816 N GRN 5 GRN CB CB C 0 1 Y N N N N N 25.018 52.451 -4.675 -0.503 0.111 -0.244 CB GRN 6 GRN CG2 CG2 C 0 1 Y N N N N N 24.605 51.982 -5.928 -1.214 -1.031 -0.563 CG2 GRN 7 GRN CD2 CD2 C 0 1 Y N N N N N 25.373 52.278 -7.059 -2.561 -1.112 -0.264 CD2 GRN 8 GRN CE CE C 0 1 Y N N N N N 26.541 53.035 -6.932 -3.197 -0.053 0.354 CE GRN 9 GRN CD1 CD1 C 0 1 Y N N N N N 26.984 53.476 -5.688 -2.486 1.089 0.675 CD1 GRN 10 GRN CG1 CG1 C 0 1 Y N N N N N 26.204 53.179 -4.525 -1.139 1.171 0.375 CG1 GRN 11 GRN OXT O1 O 0 1 N Y N Y N Y 25.621 50.316 -2.404 3.029 0.086 0.788 O1 GRN 12 GRN H1 H1 H 0 1 N N N N N N 23.034 53.298 -2.003 0.996 -1.678 -1.625 H1 GRN 13 GRN H4 H2 H 0 1 N N N N N N 24.454 54.160 -2.685 0.688 -0.258 -2.652 H2 GRN 14 GRN H3 H3 H 0 1 N N N N N N 22.989 53.906 -3.693 2.330 -0.576 -2.043 H3 GRN 15 GRN H H4 H 0 1 N N N Y Y N 22.659 50.971 -2.804 0.856 1.955 -1.631 H4 GRN 16 GRN H2 H5 H 0 1 N N N Y Y N 22.529 51.488 -4.348 1.142 2.171 -0.007 H5 GRN 17 GRN H7 H7 H 0 1 N N N N N N 23.702 51.397 -6.020 -0.717 -1.859 -1.047 H7 GRN 18 GRN H8 H8 H 0 1 N N N N N N 25.063 51.922 -8.030 -3.117 -2.004 -0.515 H8 GRN 19 GRN H9 H9 H 0 1 N N N N N N 27.111 53.283 -7.816 -4.250 -0.116 0.587 H9 GRN 20 GRN H10 H10 H 0 1 N N N N N N 27.904 54.035 -5.602 -2.983 1.917 1.158 H10 GRN 21 GRN H11 H11 H 0 1 N N N N N N 26.525 53.511 -3.549 -0.583 2.061 0.628 H11 GRN 22 GRN HXT H12 H 0 1 N Y N Y N Y 26.266 50.221 -1.713 3.501 -0.277 1.550 H12 GRN 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 GRN CD2 CE DOUB Y N 1 GRN CD2 CG2 SING Y N 2 GRN CE CD1 SING Y N 3 GRN CG2 CB DOUB Y N 4 GRN CD1 CG1 DOUB Y N 5 GRN CB CG1 SING Y N 6 GRN CB CA SING N N 7 GRN N CA SING N N 8 GRN CA C1 SING N N 9 GRN CA C SING N N 10 GRN C O DOUB N N 11 GRN C OXT SING N N 12 GRN C1 H1 SING N N 13 GRN C1 H4 SING N N 14 GRN C1 H3 SING N N 15 GRN N H SING N N 16 GRN N H2 SING N N 17 GRN CG2 H7 SING N N 18 GRN CD2 H8 SING N N 19 GRN CE H9 SING N N 20 GRN CD1 H10 SING N N 21 GRN CG1 H11 SING N N 22 GRN OXT HXT 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 GRN SMILES ACDLabs 12.01 "O=C(O)C(N)(c1ccccc1)C" GRN InChI InChI 1.03 "InChI=1S/C9H11NO2/c1-9(10,8(11)12)7-5-3-2-4-6-7/h2-6H,10H2,1H3,(H,11,12)/t9-/m1/s1" GRN InChIKey InChI 1.03 HTCSFFGLRQDZDE-SECBINFHSA-N GRN SMILES_CANONICAL CACTVS 3.385 "C[C@](N)(C(O)=O)c1ccccc1" GRN SMILES CACTVS 3.385 "C[C](N)(C(O)=O)c1ccccc1" GRN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@](c1ccccc1)(C(=O)O)N" GRN SMILES "OpenEye OEToolkits" 1.9.2 "CC(c1ccccc1)(C(=O)O)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 GRN "SYSTEMATIC NAME" ACDLabs 12.01 2-phenyl-L-alanine GRN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-azanyl-2-phenyl-propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GRN "Create component" 2014-10-02 EBI GRN "Initial release" 2014-10-29 RCSB GRN "Other modification" 2020-02-13 EBI GRN "Modify backbone" 2023-11-03 PDBE #