data_SFE # _chem_comp.id SFE _chem_comp.name "(3S)-3-amino-3-phenylpropanoic acid" _chem_comp.type "PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms S-BETA-PHENYLALANINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-30 _chem_comp.pdbx_modified_date 2020-06-17 _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 SFE _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 2YKY _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.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 SFE N N N 0 1 N N N 8.122 115.856 -9.769 0.760 1.656 -0.688 N SFE 1 SFE O O O 0 1 N N N 3.654 114.056 -11.133 3.096 0.182 -0.875 O SFE 2 SFE OXT OXT O 0 1 N Y N 5.567 112.896 -11.324 3.708 -0.769 1.024 OXT SFE 3 SFE CZ CZ C 0 1 Y N N 6.979 117.591 -14.264 -3.675 -0.302 0.355 CZ SFE 4 SFE CE2 CE2 C 0 1 Y N N 7.728 116.407 -14.247 -3.049 -1.160 -0.530 CE2 SFE 5 SFE CE1 CE1 C 0 1 Y N N 6.279 118.000 -13.138 -2.964 0.729 0.938 CE1 SFE 6 SFE CD2 CD2 C 0 1 Y N N 7.782 115.621 -13.098 -1.709 -0.990 -0.826 CD2 SFE 7 SFE CD1 CD1 C 0 1 Y N N 6.332 117.211 -11.995 -1.626 0.902 0.638 CD1 SFE 8 SFE CA CA C 0 1 N N N 5.687 114.974 -10.153 1.314 -0.375 0.563 CA SFE 9 SFE C C C 0 1 N N N 4.901 113.887 -10.941 2.771 -0.300 0.184 C SFE 10 SFE CG CG C 0 1 Y N N 7.072 116.028 -11.973 -0.996 0.038 -0.237 CG SFE 11 SFE CB CB C 0 1 N N S 7.135 115.188 -10.697 0.464 0.223 -0.560 CB SFE 12 SFE HN1 HN1 H 0 1 N N N 9.008 115.937 -10.226 0.259 2.061 -1.465 HN1 SFE 13 SFE HN2 HN2 H 0 1 N N N 7.788 116.767 -9.527 0.553 2.146 0.170 HN2 SFE 14 SFE HB HB H 0 1 N N N 7.512 114.166 -10.850 0.696 -0.281 -1.499 HB SFE 15 SFE HA1C HA1C H 0 0 N N N 5.755 114.659 -9.101 1.032 -1.416 0.717 HA1C SFE 16 SFE HA2C HA2C H 0 0 N N N 5.141 115.925 -10.236 1.149 0.186 1.482 HA2C SFE 17 SFE HD2 HD2 H 0 1 N N N 8.365 114.712 -13.081 -1.217 -1.666 -1.510 HD2 SFE 18 SFE HE2 HE2 H 0 1 N N N 8.268 116.101 -15.131 -3.605 -1.963 -0.990 HE2 SFE 19 SFE HXT HXT H 0 1 N N N 4.997 112.288 -11.781 4.629 -0.699 0.737 HXT SFE 20 SFE HD1 HD1 H 0 1 N N N 5.793 117.518 -11.111 -1.070 1.708 1.094 HD1 SFE 21 SFE HE1 HE1 H 0 1 N N N 5.704 118.914 -13.149 -3.453 1.399 1.630 HE1 SFE 22 SFE HZ HZ H 0 1 N N N 6.946 118.191 -15.162 -4.721 -0.436 0.586 HZ SFE 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 SFE N CB SING N N 1 SFE CA CB SING N N 2 SFE CA C SING N N 3 SFE CD2 CG SING Y N 4 SFE CD2 CE2 DOUB Y N 5 SFE O C DOUB N N 6 SFE OXT C SING N N 7 SFE CG CD1 DOUB Y N 8 SFE CG CB SING N N 9 SFE CD1 CE1 SING Y N 10 SFE CE1 CZ DOUB Y N 11 SFE CZ CE2 SING Y N 12 SFE N HN1 SING N N 13 SFE N HN2 SING N N 14 SFE CB HB SING N N 15 SFE CA HA1C SING N N 16 SFE CA HA2C SING N N 17 SFE CD2 HD2 SING N N 18 SFE CE2 HE2 SING N N 19 SFE CD1 HD1 SING N N 20 SFE CE1 HE1 SING N N 21 SFE CZ HZ SING N N 22 SFE 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 SFE SMILES ACDLabs 12.01 "O=C(O)CC(N)c1ccccc1" SFE SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CC(O)=O)c1ccccc1" SFE SMILES CACTVS 3.370 "N[CH](CC(O)=O)c1ccccc1" SFE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)C(CC(=O)O)N" SFE SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)C(CC(=O)O)N" SFE InChI InChI 1.03 "InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1" SFE InChIKey InChI 1.03 UJOYFRCOTPUKAK-QMMMGPOBSA-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 SFE "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-amino-3-phenylpropanoic acid" SFE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-azanyl-3-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 SFE "Create component" 2011-05-30 EBI SFE "Modify aromatic_flag" 2011-06-04 RCSB SFE "Modify descriptor" 2011-06-04 RCSB SFE "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SFE _pdbx_chem_comp_synonyms.name S-BETA-PHENYLALANINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##