data_FGL # _chem_comp.id FGL _chem_comp.name "2-AMINOPROPANEDIOIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H5 N O4" _chem_comp.mon_nstd_parent_comp_id GLY _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 119.076 _chem_comp.one_letter_code G _chem_comp.three_letter_code FGL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1E33 _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 FGL N N N 0 1 N N N Y Y N 20.097 36.998 -18.653 1.757 0.813 -0.023 N FGL 1 FGL CA CA C 0 1 N N N Y N N 20.841 37.893 -19.550 0.293 0.702 -0.000 CA FGL 2 FGL C C C 0 1 N N N Y N Y 20.136 39.077 -20.226 -0.172 -0.050 -1.220 C FGL 3 FGL O O O 0 1 N N N Y N Y 20.555 40.225 -20.014 0.538 -0.890 -1.719 O FGL 4 FGL OXT OXT O 0 1 N Y N Y N Y 19.066 38.853 -21.003 -1.377 0.212 -1.751 OXT FGL 5 FGL OG1 OG1 O 0 1 N N N N N N 22.354 36.038 -20.169 -1.323 0.231 1.804 OG1 FGL 6 FGL OG2 OG2 O 0 1 N N N N N N 22.064 38.048 -21.490 0.590 -0.871 1.727 OG2 FGL 7 FGL CB CB C 0 1 N N N N N N 21.496 36.989 -20.688 -0.135 -0.036 1.240 CB FGL 8 FGL H2 2H H 0 1 N Y N Y Y N 20.565 36.211 -18.203 2.004 1.219 -0.913 H2 FGL 9 FGL H 1H H 0 1 N N N Y Y N 19.285 36.641 -19.157 2.119 -0.128 -0.023 H FGL 10 FGL HA HA H 0 1 N N N Y N N 21.547 38.408 -18.857 -0.146 1.700 0.000 HA FGL 11 FGL HXT HXT H 0 1 N Y N Y N Y 18.629 39.585 -21.421 -1.675 -0.271 -2.534 HXT FGL 12 FGL HG1 HG1 H 0 1 N N N N N N 22.744 35.499 -20.847 -1.598 -0.243 2.601 HG1 FGL 13 # 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 FGL N CA SING N N 1 FGL N H2 SING N N 2 FGL N H SING N N 3 FGL CA C SING N N 4 FGL CA CB SING N N 5 FGL CA HA SING N N 6 FGL C O DOUB N N 7 FGL C OXT SING N N 8 FGL OXT HXT SING N N 9 FGL OG1 CB SING N N 10 FGL OG1 HG1 SING N N 11 FGL OG2 CB DOUB N N 12 # 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 FGL SMILES ACDLabs 10.04 "O=C(O)C(N)C(=O)O" FGL SMILES_CANONICAL CACTVS 3.341 "NC(C(O)=O)C(O)=O" FGL SMILES CACTVS 3.341 "NC(C(O)=O)C(O)=O" FGL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)(C(=O)O)N" FGL SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)(C(=O)O)N" FGL InChI InChI 1.03 "InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)" FGL InChIKey InChI 1.03 JINBYESILADKFW-UHFFFAOYSA-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 FGL "SYSTEMATIC NAME" ACDLabs 10.04 "aminopropanedioic acid" FGL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-aminopropanedioic 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 FGL "Create component" 1999-07-08 EBI FGL "Modify descriptor" 2011-06-04 RCSB FGL "Modify backbone" 2023-11-03 PDBE #