data_3FB # _chem_comp.id 3FB _chem_comp.name "(3S)-3-AMINO-4-PHENYLBUTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-08-05 _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 179.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3FB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _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 3FB N N N 0 1 N N N Y Y N 28.406 -9.953 16.951 0.780 1.352 0.248 N 3FB 1 3FB CA CA C 0 1 N N S Y N N 27.063 -10.392 16.557 0.874 -0.049 -0.183 CA 3FB 2 3FB CB CB C 0 1 N N N N N N 26.922 -11.921 16.272 -0.223 -0.343 -1.208 CB 3FB 3 3FB CG CG C 0 1 Y N N N N N 27.669 -12.500 15.096 -1.572 -0.218 -0.549 CG 3FB 4 3FB CD1 CD1 C 0 1 Y N N N N N 27.043 -12.628 13.814 -2.227 0.999 -0.541 CD1 3FB 5 3FB CE1 CE1 C 0 1 Y N N N N N 27.769 -13.180 12.714 -3.466 1.114 0.064 CE1 3FB 6 3FB CH CH C 0 1 Y N N N N N 29.124 -13.610 12.883 -4.049 0.011 0.659 CH 3FB 7 3FB CE2 CE2 C 0 1 Y N N N N N 29.751 -13.486 14.160 -3.394 -1.207 0.650 CE2 3FB 8 3FB CD2 CD2 C 0 1 Y N N N N N 29.023 -12.934 15.254 -2.158 -1.322 0.041 CD2 3FB 9 3FB CCC CCC C 0 1 N N N Y N N 25.980 -9.907 17.547 2.244 -0.296 -0.817 CCC 3FB 10 3FB C C C 0 1 N N N Y N Y 25.314 -8.618 17.133 3.319 -0.126 0.227 C 3FB 11 3FB O O O 0 1 N N N Y N Y 25.748 -7.925 16.203 3.019 0.163 1.361 O 3FB 12 3FB OXT OXT O 0 1 N Y N Y N Y ? ? ? 4.609 -0.297 -0.104 OXT 3FB 13 3FB H H H 0 1 N N N Y Y N 28.401 -8.966 17.112 0.892 1.980 -0.535 H 3FB 14 3FB H2 HN2 H 0 1 N Y N Y Y N 28.679 -10.426 17.789 -0.091 1.526 0.728 HN2 3FB 15 3FB HA HA H 0 1 N N N Y N N 26.897 -9.903 15.586 0.750 -0.703 0.680 HA 3FB 16 3FB HB1 HB1 H 0 1 N N N N N N 27.290 -12.444 17.167 -0.152 0.370 -2.030 HB1 3FB 17 3FB HB2 HB2 H 0 1 N N N N N N 25.854 -12.111 16.091 -0.098 -1.355 -1.593 HB2 3FB 18 3FB HD1 HD1 H 0 1 N N N N N N 26.021 -12.307 13.679 -1.772 1.861 -1.006 HD1 3FB 19 3FB HE1 HE1 H 0 1 N N N N N N 27.293 -13.273 11.749 -3.977 2.065 0.071 HE1 3FB 20 3FB HH HH H 0 1 N N N N N N 29.669 -14.026 12.049 -5.016 0.101 1.132 HH 3FB 21 3FB HE2 HE2 H 0 1 N N N N N N 30.772 -13.809 14.296 -3.849 -2.068 1.115 HE2 3FB 22 3FB HD2 HD2 H 0 1 N N N N N N 29.501 -12.842 16.218 -1.648 -2.274 0.031 HD2 3FB 23 3FB HC1 HC1 H 0 1 N N N Y N N 25.206 -10.685 17.614 2.283 -1.310 -1.215 HC1 3FB 24 3FB HC2 HC2 H 0 1 N N N Y N N 26.458 -9.746 18.524 2.406 0.418 -1.624 HC2 3FB 25 3FB HXT HXT H 0 1 N Y N Y N Y -0.419 0.812 -0.261 5.261 -0.177 0.599 HXT 3FB 26 # 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 3FB N CA SING N N 1 3FB N H SING N N 2 3FB N H2 SING N N 3 3FB CA CB SING N N 4 3FB CA CCC SING N N 5 3FB CA HA SING N N 6 3FB CB CG SING N N 7 3FB CB HB1 SING N N 8 3FB CB HB2 SING N N 9 3FB CG CD1 DOUB Y N 10 3FB CG CD2 SING Y N 11 3FB CD1 CE1 SING Y N 12 3FB CD1 HD1 SING N N 13 3FB CE1 CH DOUB Y N 14 3FB CE1 HE1 SING N N 15 3FB CH CE2 SING Y N 16 3FB CH HH SING N N 17 3FB CE2 CD2 DOUB Y N 18 3FB CE2 HE2 SING N N 19 3FB CD2 HD2 SING N N 20 3FB CCC C SING N N 21 3FB CCC HC1 SING N N 22 3FB CCC HC2 SING N N 23 3FB C O DOUB N N 24 3FB C OXT SING N N 25 3FB OXT HXT SING N N 26 # 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 3FB SMILES ACDLabs 12.01 "O=C(O)CC(N)Cc1ccccc1" 3FB InChI InChI 1.03 "InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1" 3FB InChIKey InChI 1.03 OFVBLKINTLPEGH-VIFPVBQESA-N 3FB SMILES_CANONICAL CACTVS 3.370 "N[C@H](CC(O)=O)Cc1ccccc1" 3FB SMILES CACTVS 3.370 "N[CH](CC(O)=O)Cc1ccccc1" 3FB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)C[C@@H](CC(=O)O)N" 3FB SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)CC(CC(=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 3FB "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-amino-4-phenylbutanoic acid" 3FB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(3S)-3-azanyl-4-phenyl-butanoic 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 3FB "Create component" 2002-08-05 RCSB 3FB "Modify descriptor" 2011-06-04 RCSB 3FB "Modify leaving atom flag" 2011-10-25 RCSB 3FB "Modify backbone" 2023-11-03 PDBE #