data_2R1 # _chem_comp.id 2R1 _chem_comp.name "(2E)-2-amino-4-hydroxy-3-[(2R)-oxiran-2-yl]but-2-enoic acid" _chem_comp.type "PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 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 2014-01-10 _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 159.140 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2R1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4NVU _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.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 2R1 N N N 0 1 N N N Y Y N 95.714 -13.530 48.331 -1.254 1.992 0.357 N SC5 1 2R1 CA CA C 0 1 N N N Y N N 95.423 -12.736 49.520 -0.865 0.669 0.122 CA SC5 2 2R1 C C C 0 1 N N N Y N Y 94.098 -12.988 50.147 -1.887 -0.371 -0.098 C SC5 3 2R1 O O O 0 1 N N N Y N Y 93.050 -12.747 49.500 -1.556 -1.536 -0.198 O SC5 4 2R1 CB CB C 0 1 N N N N N N 96.233 -11.759 50.017 0.431 0.348 0.098 CB SC5 5 2R1 CG1 CG1 C 0 1 N N R N N N 95.949 -10.860 51.215 0.856 -1.043 -0.299 CG1 SC5 6 2R1 CD CD C 0 1 N N N N N N 96.849 -9.630 51.335 1.492 -1.927 0.776 CD SC5 7 2R1 OD1 OD1 O 0 1 N N N N N N 97.108 -10.716 52.243 2.253 -1.342 -0.283 OD1 SC5 8 2R1 CG2 CG2 C 0 1 N N N N N N 97.502 -11.425 49.325 1.469 1.376 0.467 CG2 SC5 9 2R1 OD2 OD2 O 0 1 N N N N N N 96.843 -10.558 48.421 2.300 1.642 -0.665 OD2 SC5 10 2R1 H H47 H 0 1 N N N Y Y N 94.970 -14.178 48.172 -0.587 2.664 0.570 H47 SC5 11 2R1 H48 H48 H 0 1 N N N N N N 94.917 -10.793 51.589 0.240 -1.527 -1.056 H48 SC5 12 2R1 H49 H49 H 0 1 N N N N N N 97.572 -9.409 50.536 1.608 -1.508 1.775 H49 SC5 13 2R1 H50 H50 H 0 1 N N N N N N 96.431 -8.689 51.722 1.300 -2.999 0.730 H50 SC5 14 2R1 H51 H51 H 0 1 N N N N N N 97.979 -12.289 48.839 0.975 2.296 0.778 H51 SC5 15 2R1 H52 H52 H 0 1 N N N N N N 98.234 -10.916 49.969 2.081 0.998 1.286 H52 SC5 16 2R1 H53 H53 H 0 1 N N N N N N 97.478 -10.183 47.822 2.993 2.296 -0.500 H53 SC5 17 2R1 H2 H2 H 0 1 N Y N Y Y N 95.803 -12.925 47.540 -2.190 2.240 0.303 H2 SC5 18 2R1 OXT OXT O 0 1 N Y N Y N Y ? ? ? -3.187 -0.030 -0.190 OXT SC5 19 2R1 HXT HXT H 0 1 N Y N Y N Y ? ? ? -3.820 -0.747 -0.335 HXT SC5 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 2R1 N CA SING N N 1 2R1 OD2 CG2 SING N N 2 2R1 CG2 CB SING N N 3 2R1 O C DOUB N N 4 2R1 CA CB DOUB N E 5 2R1 CA C SING N N 6 2R1 CB CG1 SING N N 7 2R1 CG1 CD SING N N 8 2R1 CG1 OD1 SING N N 9 2R1 CD OD1 SING N N 10 2R1 N H SING N N 11 2R1 CG1 H48 SING N N 12 2R1 CD H49 SING N N 13 2R1 CD H50 SING N N 14 2R1 CG2 H51 SING N N 15 2R1 CG2 H52 SING N N 16 2R1 OD2 H53 SING N N 17 2R1 N H2 SING N N 18 2R1 C OXT SING N N 19 2R1 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 2R1 SMILES ACDLabs 12.01 "O=C(O)/C(N)=C(/CO)C1OC1" 2R1 InChI InChI 1.03 "InChI=1S/C6H9NO4/c7-5(6(9)10)3(1-8)4-2-11-4/h4,8H,1-2,7H2,(H,9,10)/b5-3+/t4-/m0/s1" 2R1 InChIKey InChI 1.03 YMRVZAJPNVCTTL-MXFQXMHVSA-N 2R1 SMILES_CANONICAL CACTVS 3.385 "N\C(C(O)=O)=C(CO)\[C@@H]1CO1" 2R1 SMILES CACTVS 3.385 "NC(C(O)=O)=C(CO)[CH]1CO1" 2R1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@H](O1)/C(=C(\C(=O)O)/N)/CO" 2R1 SMILES "OpenEye OEToolkits" 1.7.6 "C1C(O1)C(=C(C(=O)O)N)CO" # 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 2R1 "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-2-amino-4-hydroxy-3-[(2R)-oxiran-2-yl]but-2-enoic acid" 2R1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(E)-2-azanyl-4-oxidanyl-3-[(2R)-oxiran-2-yl]but-2-enoic 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 2R1 "Create component" 2014-01-10 RCSB 2R1 "Initial release" 2014-04-02 RCSB 2R1 "Modify backbone" 2023-11-03 PDBE #