data_3EG # _chem_comp.id 3EG _chem_comp.name "(2S)-2-amino-4,4,4-trifluorobutanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H6 F3 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-13 _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 157.091 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3EG _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 rcsb068005 _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 3EG C C C 0 1 N N N Y N Y -5.746 -3.003 -16.497 -2.203 0.167 -0.023 C 3EG 1 3EG N N N 0 1 N N N Y Y N -5.578 -4.146 -18.665 -0.649 -1.646 0.425 N 3EG 2 3EG O O O 0 1 N N N Y N Y -5.323 -2.706 -15.370 -2.874 -0.642 -0.620 O 3EG 3 3EG CA CA C 0 1 N N S Y N N -5.142 -4.173 -17.266 -0.802 -0.186 0.404 CA 3EG 4 3EG CB CB C 0 1 N N N N N N -3.618 -4.059 -17.211 0.199 0.418 -0.584 CB 3EG 5 3EG FAC FAC F 0 1 N N N N N N -3.111 -5.620 -18.884 1.845 -1.210 0.021 FAC 3EG 6 3EG FAD FAD F 0 1 N N N N N N -1.681 -5.359 -17.297 2.538 0.720 -0.987 FAD 3EG 7 3EG FAE FAE F 0 1 N N N N N N -3.580 -6.376 -16.918 1.789 0.763 1.171 FAE 3EG 8 3EG CG CG C 0 1 N N N N N N -2.977 -5.398 -17.588 1.623 0.167 -0.084 CAI 3EG 9 3EG OXT OXT O 0 1 N Y N Y N Y -6.808 -2.243 -17.080 -2.704 1.380 0.255 O2 3EG 10 3EG H H H 0 1 N N N Y Y N -5.174 -4.918 -19.155 -0.817 -2.041 -0.489 HN 3EG 11 3EG H2 HN2 H 0 1 N Y N Y Y N -6.575 -4.211 -18.705 0.262 -1.910 0.769 HNA 3EG 12 3EG HA HA H 0 1 N N N Y N N -5.475 -5.118 -16.811 -0.614 0.213 1.401 HA 3EG 13 3EG HB HB H 0 1 N N N N N N -3.286 -3.285 -17.919 0.070 -0.046 -1.561 HB 3EG 14 3EG HBA HBA H 0 1 N N N N N N -3.311 -3.784 -16.191 0.026 1.491 -0.665 HBA 3EG 15 3EG HXT HXT H 0 1 N Y N Y N Y -7.072 -1.555 -16.480 -3.607 1.561 -0.042 H6 3EG 16 # 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 3EG C O DOUB N N 1 3EG C CA SING N N 2 3EG C OXT SING N N 3 3EG N CA SING N N 4 3EG N H SING N N 5 3EG N H2 SING N N 6 3EG CA CB SING N N 7 3EG CA HA SING N N 8 3EG CB CG SING N N 9 3EG CB HB SING N N 10 3EG CB HBA SING N N 11 3EG FAC CG SING N N 12 3EG FAD CG SING N N 13 3EG FAE CG SING N N 14 3EG OXT HXT SING N N 15 # 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 3EG SMILES ACDLabs 12.01 "FC(F)(F)CC(N)C(=O)O" 3EG InChI InChI 1.03 "InChI=1S/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)/t2-/m0/s1" 3EG InChIKey InChI 1.03 AQPCXCOPDSEKQT-REOHCLBHSA-N 3EG SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CC(F)(F)F)C(O)=O" 3EG SMILES CACTVS 3.370 "N[CH](CC(F)(F)F)C(O)=O" 3EG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C([C@@H](C(=O)O)N)C(F)(F)F" 3EG SMILES "OpenEye OEToolkits" 1.7.2 "C(C(C(=O)O)N)C(F)(F)F" # 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 3EG "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-4,4,4-trifluorobutanoic acid" 3EG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-azanyl-4,4,4-tris(fluoranyl)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 3EG "Create component" 2011-10-13 RCSB 3EG "Modify backbone" 2023-11-03 PDBE #