data_SZR # _chem_comp.id SZR _chem_comp.name "(2R)-4-cyano-2-hydroxybutanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H7 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2022-07-13 _chem_comp.pdbx_modified_date 2024-09-27 _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 129.114 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SZR _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 8DNX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y # 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 SZR CA C53 C 0 1 N N R Y N N 131.237 117.138 111.981 0.696 0.416 -0.486 C53 SZR 1 SZR C54 C54 C 0 1 N N N N N N 130.753 118.582 112.030 -0.568 -0.223 0.092 C54 SZR 2 SZR C55 C55 C 0 1 N N N N N N 131.121 119.199 113.402 -1.802 0.452 -0.509 C55 SZR 3 SZR C56 C56 C 0 1 N N N N N N 130.040 118.880 114.444 -3.018 -0.163 0.047 C56 SZR 4 SZR C C58 C 0 1 N N N Y N Y 131.049 116.614 110.558 1.908 -0.328 0.011 C58 SZR 5 SZR N57 N57 N 0 1 N N N N N N 129.242 118.651 115.214 -3.957 -0.638 0.476 N57 SZR 6 SZR O2 O52 O 0 1 N N N Y Y N 130.450 116.378 112.870 0.772 1.781 -0.071 O52 SZR 7 SZR O O60 O 0 1 N N N Y N Y 131.759 116.980 109.681 2.705 0.226 0.730 O60 SZR 8 SZR HA H531 H 0 0 N N N Y N N 132.302 117.095 112.253 0.661 0.369 -1.575 H531 SZR 9 SZR H541 H541 H 0 0 N N N N N N 131.235 119.159 111.227 -0.581 -1.286 -0.150 H541 SZR 10 SZR H542 H542 H 0 0 N N N N N N 129.661 118.608 111.896 -0.576 -0.097 1.175 H542 SZR 11 SZR H552 H552 H 0 0 N N N N N N 132.082 118.784 113.739 -1.789 1.515 -0.267 H552 SZR 12 SZR H551 H551 H 0 0 N N N N N N 131.210 120.290 113.296 -1.794 0.326 -1.592 H551 SZR 13 SZR H H2 H 0 1 N Y N Y Y N 130.567 116.704 113.755 0.805 1.899 0.888 H2 SZR 14 SZR OXT O1 O 0 1 N Y N Y N Y 129.955 115.637 110.300 2.103 -1.608 -0.345 O1 SZR 15 SZR HXT H1 H 0 1 N Y N Y N Y 129.953 115.399 109.380 2.894 -2.044 -0.002 H1 SZR 16 # 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 SZR O C DOUB N N 1 SZR C CA SING N N 2 SZR CA C54 SING N N 3 SZR CA O2 SING N N 4 SZR C54 C55 SING N N 5 SZR C55 C56 SING N N 6 SZR C56 N57 TRIP N N 7 SZR CA HA SING N N 8 SZR C54 H541 SING N N 9 SZR C54 H542 SING N N 10 SZR C55 H552 SING N N 11 SZR C55 H551 SING N N 12 SZR O2 H SING N N 13 SZR C OXT SING N N 14 SZR OXT HXT SING N N 15 # 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 SZR SMILES ACDLabs 12.01 "O=C(O)C(O)CCC#N" SZR InChI InChI 1.06 "InChI=1S/C5H7NO3/c6-3-1-2-4(7)5(8)9/h4,7H,1-2H2,(H,8,9)/t4-/m1/s1" SZR InChIKey InChI 1.06 UKXWUSDTTHLVST-SCSAIBSYSA-N SZR SMILES_CANONICAL CACTVS 3.385 "O[C@H](CCC#N)C(O)=O" SZR SMILES CACTVS 3.385 "O[CH](CCC#N)C(O)=O" SZR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(C[C@H](C(=O)O)O)C#N" SZR SMILES "OpenEye OEToolkits" 2.0.7 "C(CC(C(=O)O)O)C#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 SZR "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-4-cyano-2-hydroxybutanoic acid" SZR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-4-cyano-2-oxidanyl-butanoic 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 SZR "Create component" 2022-07-13 RCSB SZR "Initial release" 2023-05-24 RCSB SZR "Modify backbone" 2023-11-03 PDBE SZR "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id SZR _pdbx_chem_comp_pcm.modified_residue_id ? _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Non-standard residue" _pdbx_chem_comp_pcm.position "Amino-acid side chain and backbone" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom ? _pdbx_chem_comp_pcm.modified_residue_id_linking_atom ? _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? #