data_5XR # _chem_comp.id 5XR _chem_comp.name "2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-23 _chem_comp.pdbx_modified_date 2019-08-16 _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 221.165 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5XR _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 5FFK _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 5XR OAI O1 O 0 1 N N N -16.192 -4.228 61.439 3.088 -0.018 0.971 OAI 5XR 1 5XR CAH C1 C 0 1 N N N -15.847 -4.967 62.405 3.138 -0.535 -0.120 CAH 5XR 2 5XR OAJ O2 O 0 1 N N N -15.829 -4.560 63.583 4.325 -0.864 -0.653 OAJ 5XR 3 5XR CAD C2 C 0 1 N N N -15.394 -6.386 62.184 1.867 -0.817 -0.879 CAD 5XR 4 5XR CAB C3 C 0 1 N N R -16.450 -7.385 62.583 0.665 -0.354 -0.052 CAB 5XR 5 5XR CAA C4 C 0 1 N N N -15.819 -8.728 62.335 0.776 1.126 0.211 CAA 5XR 6 5XR OAG O3 O 0 1 N N N -16.130 -9.280 61.267 0.800 1.538 1.346 OAG 5XR 7 5XR OAF O4 O 0 1 N N N -14.988 -9.200 63.156 0.849 1.986 -0.817 OAF 5XR 8 5XR OAC O5 O 0 1 N N N -17.533 -7.172 61.706 0.644 -1.058 1.192 OAC 5XR 9 5XR NAE N1 N 0 1 N N N -16.905 -7.274 63.940 -0.574 -0.629 -0.791 NAE 5XR 10 5XR CAK C5 C 0 1 N N S -17.252 -8.563 64.477 -1.739 -0.072 -0.092 CAK 5XR 11 5XR OAO O6 O 0 1 N N N -17.220 -8.506 65.892 -2.067 1.201 -0.652 OAO 5XR 12 5XR CAL C6 C 0 1 N N N -18.602 -9.061 64.024 -2.929 -1.020 -0.249 CAL 5XR 13 5XR CAM C7 C 0 1 N N N -18.756 -9.534 62.596 -4.088 -0.512 0.570 CAM 5XR 14 5XR OAN O7 O 0 1 N N N -19.624 -8.854 62.076 -5.159 -0.318 0.045 OAN 5XR 15 5XR H1 H1 H 0 1 N N N -16.106 -3.652 63.609 5.112 -0.668 -0.127 H1 5XR 16 5XR H2 H2 H 0 1 N N N -15.161 -6.522 61.118 1.883 -0.280 -1.827 H2 5XR 17 5XR H3 H3 H 0 1 N N N -14.489 -6.567 62.783 1.786 -1.887 -1.069 H3 5XR 18 5XR H4 H4 H 0 1 N N N -14.651 -10.025 62.827 0.919 2.925 -0.599 H4 5XR 19 5XR H5 H5 H 0 1 N N N -17.567 -7.875 61.068 0.574 -2.018 1.099 H5 5XR 20 5XR H6 H6 H 0 1 N N N -16.177 -6.873 64.497 -0.516 -0.277 -1.735 H6 5XR 21 5XR H8 H8 H 0 1 N N N -16.501 -9.292 64.138 -1.505 0.046 0.966 H8 5XR 22 5XR H9 H9 H 0 1 N N N -17.449 -9.356 66.249 -2.287 1.172 -1.593 H9 5XR 23 5XR H10 H10 H 0 1 N N N -19.318 -8.239 64.172 -3.219 -1.069 -1.298 H10 5XR 24 5XR H11 H11 H 0 1 N N N -18.872 -9.905 64.676 -2.649 -2.015 0.097 H11 5XR 25 5XR H13 H13 H 0 1 N N N -18.199 -10.329 62.123 -3.961 -0.320 1.625 H13 5XR 26 # # 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 5XR OAG CAA DOUB N N 1 5XR OAI CAH DOUB N N 2 5XR OAC CAB SING N N 3 5XR OAN CAM DOUB N N 4 5XR CAD CAH SING N N 5 5XR CAD CAB SING N N 6 5XR CAA CAB SING N N 7 5XR CAA OAF SING N N 8 5XR CAH OAJ SING N N 9 5XR CAB NAE SING N N 10 5XR CAM CAL SING N N 11 5XR NAE CAK SING N N 12 5XR CAL CAK SING N N 13 5XR CAK OAO SING N N 14 5XR OAJ H1 SING N N 15 5XR CAD H2 SING N N 16 5XR CAD H3 SING N N 17 5XR OAF H4 SING N N 18 5XR OAC H5 SING N N 19 5XR NAE H6 SING N N 20 5XR CAK H8 SING N N 21 5XR OAO H9 SING N N 22 5XR CAL H10 SING N N 23 5XR CAL H11 SING N N 24 5XR CAM H13 SING N N 25 # # 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 5XR SMILES ACDLabs 12.01 "O=C(O)CC(NC(O)CC=O)(C(O)=O)O" 5XR InChI InChI 1.03 "InChI=1S/C7H11NO7/c9-2-1-4(10)8-7(15,6(13)14)3-5(11)12/h2,4,8,10,15H,1,3H2,(H,11,12)(H,13,14)/t4-,7+/m0/s1" 5XR InChIKey InChI 1.03 CVFQCYNIQPQUNC-MHTLYPKNSA-N 5XR SMILES_CANONICAL CACTVS 3.385 "O[C@@H](CC=O)N[C@@](O)(CC(O)=O)C(O)=O" 5XR SMILES CACTVS 3.385 "O[CH](CC=O)N[C](O)(CC(O)=O)C(O)=O" 5XR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C(C=O)[C@@H](N[C@@](CC(=O)O)(C(=O)O)O)O" 5XR SMILES "OpenEye OEToolkits" 2.0.4 "C(C=O)C(NC(CC(=O)O)(C(=O)O)O)O" # # 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 5XR "SYSTEMATIC NAME" ACDLabs 12.01 "2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic acid" 5XR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{R})-2-oxidanyl-2-[[(1~{S})-1-oxidanyl-3-oxidanylidene-propyl]amino]butanedioic 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 5XR "Create component" 2015-12-23 RCSB 5XR "Modify value order" 2016-05-17 RCSB 5XR "Initial release" 2019-08-21 RCSB ##