data_A5N # _chem_comp.id A5N _chem_comp.name O-carboxy-4-imino-L-homoserine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H8 N2 O5" _chem_comp.mon_nstd_parent_comp_id ASN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-04 _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 176.127 _chem_comp.one_letter_code N _chem_comp.three_letter_code A5N _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 2XJF _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 A5N N N N 0 1 N N N Y Y N 11.477 22.753 44.866 -1.576 -1.619 -0.465 N A5N 1 A5N CA CA C 0 1 N N S Y N N 10.579 21.815 44.207 -1.656 -0.341 0.255 CA A5N 2 A5N C C C 0 1 N N N Y N Y 10.438 22.313 42.755 -3.021 0.264 0.056 C A5N 3 A5N O O O 0 1 N N N Y N Y 10.891 23.379 42.337 -3.708 -0.090 -0.873 O A5N 4 A5N CB CB C 0 1 N N N N N N 9.228 21.799 44.949 -0.590 0.615 -0.283 CB A5N 5 A5N CG CG C 0 1 N N N N N N 8.343 20.700 44.383 0.779 0.068 0.026 CG A5N 6 A5N OD1 OD1 O 0 1 N N N N N N 8.808 19.405 44.154 1.882 0.749 -0.356 OD1 A5N 7 A5N ND2 ND2 N 0 1 N N N N N N 7.082 21.087 44.121 0.899 -1.051 0.657 ND2 A5N 8 A5N C1 C1 C 0 1 N N N N N N 8.022 18.579 43.372 3.075 0.204 -0.049 C1 A5N 9 A5N O2 O2 O 0 1 N N N N N N 7.313 17.761 44.001 3.124 -0.853 0.547 O2 A5N 10 A5N O3 O3 O 0 1 N N N N N N 8.083 18.655 42.096 4.211 0.828 -0.406 O3 A5N 11 A5N OXT OXT O 0 1 N Y N Y N Y 10.021 21.354 41.734 -3.474 1.195 0.909 OXT A5N 12 A5N H3 H3 H 0 1 N N N N N N 7.512 18.000 41.712 5.043 0.397 -0.167 H3 A5N 13 A5N HD2 HD2 H 0 1 N N N N N N 6.960 22.051 44.358 0.108 -1.540 0.932 HD2 A5N 14 A5N HB1C HB1C H 0 0 N N N N N N 8.730 22.771 44.820 -0.706 1.591 0.188 HB1C A5N 15 A5N HB2C HB2C H 0 0 N N N N N N 9.403 21.610 46.018 -0.705 0.717 -1.362 HB2C A5N 16 A5N HA HA H 0 1 N N N Y N N 10.958 20.782 44.216 -1.486 -0.513 1.319 HA A5N 17 A5N H HN1 H 0 1 N N N Y Y N 11.683 22.426 45.788 -2.226 -2.290 -0.085 HN1 A5N 18 A5N H2 HN2 H 0 1 N Y N Y Y N 12.325 22.827 44.342 -1.730 -1.487 -1.454 HN2 A5N 19 A5N HXT HXT H 0 1 N Y N Y N Y 10.173 21.723 40.872 -4.356 1.554 0.740 HXT A5N 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 A5N O2 C1 DOUB N N 1 A5N C1 O3 SING N N 2 A5N C1 OD1 SING N N 3 A5N OD1 CG SING N N 4 A5N CG ND2 DOUB N N 5 A5N CG CB SING N N 6 A5N CB CA SING N N 7 A5N CA C SING N N 8 A5N CA N SING N N 9 A5N C O DOUB N N 10 A5N C OXT SING N N 11 A5N O3 H3 SING N N 12 A5N ND2 HD2 SING N N 13 A5N CB HB1C SING N N 14 A5N CB HB2C SING N N 15 A5N CA HA SING N N 16 A5N N H SING N N 17 A5N N H2 SING N N 18 A5N OXT HXT SING N N 19 # 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 A5N SMILES ACDLabs 10.04 "O=C(O)C(N)CC(=[N@H])OC(=O)O" A5N SMILES_CANONICAL CACTVS 3.352 "N[C@@H](CC(=N)OC(O)=O)C(O)=O" A5N SMILES CACTVS 3.352 "N[CH](CC(=N)OC(O)=O)C(O)=O" A5N SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "[H]/N=C(\C[C@@H](C(=O)O)N)/OC(=O)O" A5N SMILES "OpenEye OEToolkits" 1.6.1 "[H]N=C(CC(C(=O)O)N)OC(=O)O" A5N InChI InChI 1.03 "InChI=1S/C5H8N2O5/c6-2(4(8)9)1-3(7)12-5(10)11/h2,7H,1,6H2,(H,8,9)(H,10,11)/b7-3+/t2-/m0/s1" A5N InChIKey InChI 1.03 CBFIQFJPESIKON-PYTJRISJSA-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 A5N "SYSTEMATIC NAME" ACDLabs 10.04 O-carboxy-4-imino-L-homoserine A5N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-amino-4-carboxyoxy-4-imino-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 A5N "Create component" 2010-07-04 EBI A5N "Modify descriptor" 2011-06-04 RCSB A5N "Modify backbone" 2023-11-03 PDBE #