data_SD4 # _chem_comp.id SD4 _chem_comp.name N-hydroxy-L-asparagine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H8 N2 O4" _chem_comp.mon_nstd_parent_comp_id ASN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-01 _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 148.117 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SD4 _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 4DYO _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 SD4 C C C 0 1 N N N Y N Y 91.488 40.714 54.798 2.325 0.220 -0.019 C SD4 1 SD4 N N N 0 1 N N N Y Y N 93.760 40.918 53.906 0.849 -1.708 0.093 N SD4 2 SD4 O O O 0 1 N N N Y N Y 90.393 41.216 55.132 2.799 1.298 -0.662 O SD4 3 SD4 CA CA C 0 1 N N S Y N N 92.495 41.638 54.111 0.952 -0.309 -0.345 CA SD4 4 SD4 CB CB C 0 1 N N N N N N 91.918 42.123 52.779 -0.103 0.530 0.379 CB SD4 5 SD4 CG CG C 0 1 N N N N N N 92.852 43.170 52.169 -1.478 0.081 -0.043 CG SD4 6 SD4 OAD OAD O 0 1 N N N N N N 94.562 43.680 50.582 -3.862 0.260 0.074 OAD SD4 7 SD4 OD1 OD1 O 0 1 N N N N N N 92.844 44.334 52.567 -1.603 -0.822 -0.843 OD1 SD4 8 SD4 ND2 ND2 N 0 1 N N N N N N 93.652 42.716 51.195 -2.570 0.682 0.470 ND2 SD4 9 SD4 OXT OXT O 0 1 N N N Y N Y 91.835 39.526 54.973 3.001 -0.331 0.817 OXT SD4 10 SD4 H H1 H 0 1 N N N Y Y N 94.117 40.612 54.789 0.999 -1.787 1.087 H1 SD4 11 SD4 H2 H2 H 0 1 N N N Y Y N 93.601 40.125 53.318 -0.040 -2.105 -0.172 H2 SD4 12 SD4 HXT H4 H 0 1 N N N Y N Y 89.853 40.553 55.545 3.686 1.598 -0.422 H4 SD4 13 SD4 HA H5 H 0 1 N N N Y N N 92.670 42.511 54.757 0.786 -0.252 -1.421 H5 SD4 14 SD4 H6 H6 H 0 1 N N N N N N 90.928 42.570 52.950 0.007 0.403 1.455 H6 SD4 15 SD4 H7 H7 H 0 1 N N N N N N 91.822 41.271 52.089 0.030 1.581 0.122 H7 SD4 16 SD4 H8 H8 H 0 1 N N N N N N 94.444 44.531 50.988 -4.582 0.750 0.495 H8 SD4 17 SD4 H9 H9 H 0 1 N N N N N N 93.627 41.761 50.901 -2.471 1.405 1.110 H9 SD4 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 SD4 OAD ND2 SING N N 1 SD4 ND2 CG SING N N 2 SD4 CG OD1 DOUB N N 3 SD4 CG CB SING N N 4 SD4 CB CA SING N N 5 SD4 N CA SING N N 6 SD4 CA C SING N N 7 SD4 C OXT DOUB N N 8 SD4 C O SING N N 9 SD4 N H SING N N 10 SD4 N H2 SING N N 11 SD4 O HXT SING N N 12 SD4 CA HA SING N N 13 SD4 CB H6 SING N N 14 SD4 CB H7 SING N N 15 SD4 OAD H8 SING N N 16 SD4 ND2 H9 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 SD4 InChI InChI 1.03 "InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1" SD4 InChIKey InChI 1.03 ZBYVTTSIVDYQSO-REOHCLBHSA-N SD4 SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CC(=O)NO)C(O)=O" SD4 SMILES CACTVS 3.370 "N[CH](CC(=O)NO)C(O)=O" SD4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H](C(=O)O)N)C(=O)NO" SD4 SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C(=O)O)N)C(=O)NO" # _pdbx_chem_comp_identifier.comp_id SD4 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "(2S)-2-azanyl-4-(oxidanylamino)-4-oxidanylidene-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 SD4 "Create component" 2012-03-01 RCSB SD4 "Modify backbone" 2023-11-03 PDBE #