data_SUI # _chem_comp.id SUI _chem_comp.name "(3-AMINO-2,5-DIOXO-1-PYRROLIDINYL)ACETIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H8 N2 O4" _chem_comp.mon_nstd_parent_comp_id "ASP, GLY" _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-08-20 _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 172.139 _chem_comp.one_letter_code DG _chem_comp.three_letter_code SUI _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 ? _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 SUI N N N 0 1 N N N Y Y N 16.651 35.319 30.962 1.045 1.122 2.671 N SUI 1 SUI CA C1A C 0 1 N N S Y N N 16.931 34.050 31.585 0.333 -0.099 2.274 C1A SUI 2 SUI CB CB C 0 1 N N N N N N 15.902 32.982 31.162 -1.167 0.190 2.064 CB SUI 3 SUI CG CG C 0 1 N N N N N N 16.770 31.850 30.561 -1.391 -0.145 0.605 CG SUI 4 SUI OD OD O 0 1 N N N N N N 16.334 30.807 30.136 -2.449 -0.056 0.019 OD SUI 5 SUI C1 C1 C 0 1 N N N Y N N 18.288 33.460 31.181 0.801 -0.570 0.915 C1 SUI 6 SUI O1 O1 O 0 1 N N N N N N 19.351 34.014 31.334 1.932 -0.906 0.635 O1 SUI 7 SUI N2 N2 N 0 1 N N N Y N N 18.072 32.233 30.624 -0.237 -0.555 0.065 N2 SUI 8 SUI C2A C2A C 0 1 N N N Y N N 19.140 31.380 30.159 -0.117 -0.956 -1.338 C2A SUI 9 SUI C C C 0 1 N N N Y N Y 19.333 31.462 28.646 0.231 0.247 -2.176 C SUI 10 SUI O O O 0 1 N N N Y N Y 19.464 30.449 27.958 0.367 1.328 -1.654 O SUI 11 SUI OXT OXT O 0 1 N Y N Y N Y 19.362 32.689 28.123 0.392 0.117 -3.502 OXT SUI 12 SUI H2 HN H 0 1 N Y N Y Y N 16.316 35.255 30.168 0.976 1.763 1.895 HN SUI 13 SUI H H H 0 1 N N N Y Y N 16.832 36.213 31.418 2.019 0.875 2.758 H SUI 14 SUI HA H1A H 0 1 N N N Y N N 16.903 34.156 32.558 0.471 -0.882 3.020 H1A SUI 15 SUI HB1 HB1 H 0 1 N N N N N N 15.397 32.664 31.927 -1.774 -0.450 2.703 HB1 SUI 16 SUI HB2 HB2 H 0 1 N N N N N N 15.285 33.336 30.502 -1.384 1.241 2.253 HB2 SUI 17 SUI H2A H2A H 0 1 N N N Y N N 18.944 30.462 30.404 0.666 -1.707 -1.436 H2A SUI 18 SUI H2B H2B H 0 1 N N N Y N N 19.966 31.635 30.599 -1.065 -1.373 -1.679 H2B SUI 19 SUI HXT HXT H 0 1 N Y N Y N Y 19.482 32.740 27.182 0.617 0.889 -4.040 HXT SUI 20 # 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 SUI N CA SING N N 1 SUI N H2 SING N N 2 SUI N H SING N N 3 SUI CA CB SING N N 4 SUI CA C1 SING N N 5 SUI CA HA SING N N 6 SUI CB CG SING N N 7 SUI CB HB1 SING N N 8 SUI CB HB2 SING N N 9 SUI CG OD DOUB N N 10 SUI CG N2 SING N N 11 SUI C1 O1 DOUB N N 12 SUI C1 N2 SING N N 13 SUI N2 C2A SING N N 14 SUI C2A C SING N N 15 SUI C2A H2A SING N N 16 SUI C2A H2B SING N N 17 SUI C O DOUB N N 18 SUI C OXT SING N N 19 SUI OXT HXT SING N N 20 # 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 SUI SMILES ACDLabs 10.04 "O=C1N(C(=O)CC1N)CC(=O)O" SUI SMILES_CANONICAL CACTVS 3.341 "N[C@H]1CC(=O)N(CC(O)=O)C1=O" SUI SMILES CACTVS 3.341 "N[CH]1CC(=O)N(CC(O)=O)C1=O" SUI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H](C(=O)N(C1=O)CC(=O)O)N" SUI SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(=O)N(C1=O)CC(=O)O)N" SUI InChI InChI 1.03 "InChI=1S/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h3H,1-2,7H2,(H,10,11)/t3-/m0/s1" SUI InChIKey InChI 1.03 DXYLVSIXCGPUHP-VKHMYHEASA-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 SUI "SYSTEMATIC NAME" ACDLabs 10.04 "[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]acetic acid" SUI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(3S)-3-amino-2,5-dioxo-pyrrolidin-1-yl]ethanoic 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 SUI "Create component" 2001-08-20 EBI SUI "Modify descriptor" 2011-06-04 RCSB SUI "Modify backbone" 2023-11-03 PDBE #