data_PRW # _chem_comp.id PRW _chem_comp.name "(2R,3R)-4-AMINO-2,3-DIHYDROXYBUTANOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H9 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-02 _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 135.119 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PRW _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 2X4T _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 PRW O O7 O 0 1 N N N Y N Y 34.859 39.093 43.363 -2.460 -0.601 0.622 O7 PRW 1 PRW C C5 C 0 1 N N N Y N Y 34.348 38.020 43.057 -1.682 0.095 0.013 C5 PRW 2 PRW C4 C4 C 0 1 N N R Y N N 33.095 37.623 43.838 -0.395 -0.492 -0.508 C4 PRW 3 PRW O6 O6 O 0 1 N N N N N N 32.968 38.467 44.996 -0.378 -1.899 -0.260 O6 PRW 4 PRW C3 C3 C 0 1 N N R Y N N 33.058 36.157 44.300 0.790 0.165 0.203 C3 PRW 5 PRW O8 O8 O 0 1 N N N N N N 34.054 35.366 43.640 0.773 1.572 -0.045 O8 PRW 6 PRW C2 C2 C 0 1 N N N Y N N 31.673 35.523 44.113 2.096 -0.431 -0.326 C2 PRW 7 PRW N N1 N 0 1 N N N Y Y N 31.378 35.333 42.697 3.227 0.112 0.439 N1 PRW 8 PRW OXT OXT O 0 1 N Y N Y N Y 34.470 37.525 41.680 -1.966 1.388 -0.204 OXT PRW 9 PRW H4 H4 H 0 1 N N N Y N N 32.259 37.750 43.135 -0.321 -0.311 -1.580 H4 PRW 10 PRW HXT HXT H 0 1 N Y N Y N Y 34.967 38.147 41.162 -2.805 1.718 0.145 HXT PRW 11 PRW H6 H6 H 0 1 N N N N N N 32.940 37.929 45.779 -0.441 -2.135 0.676 H6 PRW 12 PRW H3 H3 H 0 1 N N N Y N N 33.282 36.171 45.377 0.716 -0.016 1.275 H3 PRW 13 PRW H8 H8 H 0 1 N N N N N N 33.780 35.191 42.747 0.836 1.807 -0.981 H8 PRW 14 PRW H21C H21C H 0 0 N N N Y N N 31.655 34.546 44.618 2.071 -1.515 -0.217 H21C PRW 15 PRW H22C H22C H 0 0 N N N Y N N 30.916 36.194 44.545 2.213 -0.174 -1.378 H22C PRW 16 PRW H H11N H 0 0 N N N Y Y N 30.388 35.290 42.565 3.110 -0.058 1.427 H11N PRW 17 PRW H2 H12N H 0 0 N Y N Y Y N 31.750 36.099 42.173 4.102 -0.267 0.109 H12N PRW 18 # 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 PRW O C DOUB N N 1 PRW C C4 SING N N 2 PRW C OXT SING N N 3 PRW C4 O6 SING N N 4 PRW C4 C3 SING N N 5 PRW C3 O8 SING N N 6 PRW C3 C2 SING N N 7 PRW C2 N SING N N 8 PRW C4 H4 SING N N 9 PRW OXT HXT SING N N 10 PRW O6 H6 SING N N 11 PRW C3 H3 SING N N 12 PRW O8 H8 SING N N 13 PRW C2 H21C SING N N 14 PRW C2 H22C SING N N 15 PRW N H SING N N 16 PRW N H2 SING N N 17 # 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 PRW SMILES ACDLabs 10.04 "O=C(O)C(O)C(O)CN" PRW SMILES_CANONICAL CACTVS 3.352 "NC[C@@H](O)[C@@H](O)C(O)=O" PRW SMILES CACTVS 3.352 "NC[CH](O)[CH](O)C(O)=O" PRW SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C([C@H]([C@H](C(=O)O)O)O)N" PRW SMILES "OpenEye OEToolkits" 1.6.1 "C(C(C(C(=O)O)O)O)N" PRW InChI InChI 1.03 "InChI=1S/C4H9NO4/c5-1-2(6)3(7)4(8)9/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3-/m1/s1" PRW InChIKey InChI 1.03 WITVYMTUWTVRND-PWNYCUMCSA-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 PRW "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3R)-4-amino-2,3-dihydroxybutanoic acid" PRW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R,3R)-4-amino-2,3-dihydroxy-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 PRW "Create component" 2010-02-02 EBI PRW "Modify descriptor" 2011-06-04 RCSB PRW "Modify backbone" 2023-11-03 PDBE #