data_QUS # _chem_comp.id QUS _chem_comp.name "(S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)-PROPIONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H7 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms QUISQUALATE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-09-05 _chem_comp.pdbx_modified_date 2020-06-17 _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 189.126 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QUS _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 1MM6 _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.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 QUS C01 C01 C 0 1 N N N 31.482 53.532 6.403 2.949 -0.301 0.087 C01 QUS 1 QUS C02 C02 C 0 1 N N S 31.224 53.701 4.904 1.499 -0.179 0.479 C02 QUS 2 QUS C03 C03 C 0 1 N N N 32.103 54.884 4.470 0.615 -0.483 -0.732 C03 QUS 3 QUS C04 C04 C 0 1 Y N N 33.519 53.780 2.649 -1.356 0.966 -0.252 C04 QUS 4 QUS C05 C05 C 0 1 Y N N 32.235 54.487 0.939 -2.796 -0.585 0.123 C05 QUS 5 QUS NP3 NP3 N 0 1 N N N 29.752 53.892 4.792 1.232 1.187 0.949 NP3 QUS 6 QUS N14 N14 N 0 1 Y N N 32.626 54.721 3.104 -0.788 -0.249 -0.384 N14 QUS 7 QUS N15 N15 N 0 1 Y N N 33.257 53.666 1.327 -2.654 0.759 0.069 N15 QUS 8 QUS O16 O16 O 0 1 N N N 30.511 53.513 7.189 3.593 0.691 -0.161 O16 QUS 9 QUS O17 O17 O 0 1 N N N 32.677 53.418 6.776 3.525 -1.511 0.014 O17 QUS 10 QUS O18 O18 O 0 1 N N N 34.339 53.216 3.345 -0.809 2.042 -0.402 O18 QUS 11 QUS O19 O19 O 0 1 N N N 31.723 54.657 -0.147 -3.815 -1.193 0.386 O19 QUS 12 QUS O20 O20 O 0 1 Y N N 31.806 55.166 2.029 -1.603 -1.120 -0.169 O20 QUS 13 QUS H02 H02 H 0 1 N N N 31.488 52.863 4.242 1.277 -0.887 1.278 H02 QUS 14 QUS H031 1H03 H 0 0 N N N 32.961 54.936 5.156 0.898 0.167 -1.560 H031 QUS 15 QUS H032 2H03 H 0 0 N N N 31.497 55.801 4.505 0.748 -1.524 -1.026 H032 QUS 16 QUS HP31 1HP3 H 0 0 N N N 29.422 54.410 5.581 1.450 1.806 0.182 HP31 QUS 17 QUS HP32 2HP3 H 0 0 N N N 29.301 53.000 4.767 0.237 1.253 1.101 HP32 QUS 18 QUS H15 H15 H 0 1 N N N 33.751 53.055 0.708 -3.335 1.431 0.230 H15 QUS 19 QUS H17 H17 H 0 1 N N N 32.706 53.319 7.720 4.455 -1.589 -0.238 H17 QUS 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 QUS C01 C02 SING N N 1 QUS C01 O16 DOUB N N 2 QUS C01 O17 SING N N 3 QUS C02 C03 SING N N 4 QUS C02 NP3 SING N N 5 QUS C02 H02 SING N N 6 QUS C03 N14 SING N N 7 QUS C03 H031 SING N N 8 QUS C03 H032 SING N N 9 QUS C04 N14 SING Y N 10 QUS C04 N15 SING Y N 11 QUS C04 O18 DOUB N N 12 QUS C05 N15 SING Y N 13 QUS C05 O19 DOUB N N 14 QUS C05 O20 SING Y N 15 QUS NP3 HP31 SING N N 16 QUS NP3 HP32 SING N N 17 QUS N14 O20 SING Y N 18 QUS N15 H15 SING N N 19 QUS O17 H17 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 QUS SMILES ACDLabs 10.04 "O=C1NC(=O)ON1CC(N)C(=O)O" QUS SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CN1OC(=O)NC1=O)C(O)=O" QUS SMILES CACTVS 3.341 "N[CH](CN1OC(=O)NC1=O)C(O)=O" QUS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1" QUS SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)N1C(=O)NC(=O)O1" QUS InChI InChI 1.03 "InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1" QUS InChIKey InChI 1.03 ASNFTDCKZKHJSW-REOHCLBHSA-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 QUS "SYSTEMATIC NAME" ACDLabs 10.04 "3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)-L-alanine" QUS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic 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 QUS "Create component" 2002-09-05 RCSB QUS "Modify descriptor" 2011-06-04 RCSB QUS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id QUS _pdbx_chem_comp_synonyms.name QUISQUALATE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##