data_2AG # _chem_comp.id 2AG _chem_comp.name "(2S)-2-aminopent-4-enoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms L-allylglycine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-17 _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 115.130 _chem_comp.one_letter_code A _chem_comp.three_letter_code 2AG _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 3COG _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 2AG C1A C1A C 0 1 N N N N N N -11.195 20.327 -55.832 -3.253 0.079 0.425 C1A 2AG 1 2AG C1E C1E C 0 1 N N N N N N -11.203 19.356 -56.827 -2.249 0.533 -0.283 C1E 2AG 2 2AG CB CB C 0 1 N N N N N N -10.089 18.301 -57.045 -0.879 0.641 0.336 CB 2AG 3 2AG CA CA C 0 1 N N S Y N N -10.628 16.851 -57.118 0.130 -0.124 -0.522 CA 2AG 4 2AG C C C 0 1 N N N Y N Y -11.553 16.522 -58.322 1.518 0.084 0.027 C 2AG 5 2AG O O O 0 1 N N N Y N Y -11.077 15.826 -59.233 2.028 -0.765 0.719 O 2AG 6 2AG OXT OXT O 0 1 N Y N Y N Y -12.731 16.939 -58.298 2.187 1.214 -0.252 OXT 2AG 7 2AG N N N 0 1 N N N Y Y N -9.568 15.816 -56.952 -0.195 -1.557 -0.500 N 2AG 8 2AG H1A H1A H 0 1 N N N N N N -10.368 20.383 -55.139 -4.235 0.002 -0.019 H1A 2AG 9 2AG H1AA H1AA H 0 0 N N N N N N -12.015 21.025 -55.752 -3.099 -0.224 1.450 H1AA 2AG 10 2AG H1E H1E H 0 1 N N N N N N -12.049 19.335 -57.498 -2.402 0.831 -1.309 H1E 2AG 11 2AG HB2 HB2 H 0 1 N N N N N N -9.581 18.528 -57.994 -0.587 1.689 0.392 HB2 2AG 12 2AG HB3 HB3 H 0 1 N N N N N N -9.385 18.365 -56.202 -0.899 0.215 1.339 HB3 2AG 13 2AG HA HA H 0 1 N N N Y N N -11.289 16.808 -56.240 0.086 0.242 -1.548 HA 2AG 14 2AG HXT HXT H 0 1 N Y N Y N Y -13.189 16.641 -59.075 3.074 1.302 0.123 HXT 2AG 15 2AG H H H 0 1 N N N Y Y N -9.978 14.906 -57.009 0.418 -2.076 -1.111 H 2AG 16 2AG H2 H2 H 0 1 N Y N Y Y N -8.885 15.919 -57.675 -0.161 -1.921 0.440 H2 2AG 17 # 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 2AG C1E C1A DOUB N N 1 2AG C1A H1A SING N N 2 2AG C1A H1AA SING N N 3 2AG CB C1E SING N N 4 2AG C1E H1E SING N N 5 2AG CA CB SING N N 6 2AG CB HB2 SING N N 7 2AG CB HB3 SING N N 8 2AG C CA SING N N 9 2AG CA N SING N N 10 2AG CA HA SING N N 11 2AG O C DOUB N N 12 2AG C OXT SING N N 13 2AG OXT HXT SING N N 14 2AG N H SING N N 15 2AG N H2 SING N N 16 # 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 2AG SMILES ACDLabs 12.01 "O=C(O)C(N)C/C=C" 2AG SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CC=C)C(O)=O" 2AG SMILES CACTVS 3.370 "N[CH](CC=C)C(O)=O" 2AG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C=CC[C@@H](C(=O)O)N" 2AG SMILES "OpenEye OEToolkits" 1.7.2 "C=CCC(C(=O)O)N" 2AG InChI InChI 1.03 "InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m0/s1" 2AG InChIKey InChI 1.03 WNNNWFKQCKFSDK-BYPYZUCNSA-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 2AG "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-aminopent-4-enoic acid" 2AG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-azanylpent-4-enoic 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 2AG "Create component" 2008-04-17 RCSB 2AG "Modify atom id" 2010-09-27 PDBJ 2AG "Modify one letter code" 2011-04-28 RCSB 2AG "Modify descriptor" 2011-06-04 RCSB 2AG "Modify synonyms" 2020-06-05 PDBE 2AG "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2AG _pdbx_chem_comp_synonyms.name L-allylglycine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #