data_A1EUR
# 
_chem_comp.id                                    A1EUR 
_chem_comp.name                                  "(2~{S})-2-azanyl-4-methoxy-butanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-04 
_chem_comp.pdbx_modified_date                    2026-06-12 
_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                        133.146 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EUR 
_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        9W2H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1EUR CA  C1  C 0 1 N N S N Y N 138.049 143.569 98.140  0.778  -0.313 -0.490 CA  A1EUR 1  
A1EUR CB  C2  C 0 1 N N N N N N 139.522 143.541 98.462  -0.369 0.333  0.289  CB  A1EUR 2  
A1EUR C39 C3  C 0 1 N N N N N N 139.949 142.287 99.193  -1.706 -0.125 -0.297 C39 A1EUR 3  
A1EUR C41 C4  C 0 1 N N N N N N 142.120 141.616 99.446  -4.077 0.115  -0.040 C41 A1EUR 4  
A1EUR C   C5  C 0 1 N N N N Y Y 137.285 144.088 99.352  2.092  0.232  0.006  C   A1EUR 5  
A1EUR N   N1  N 0 1 N N N Y Y N 137.952 144.410 96.950  0.746  -1.769 -0.291 N   A1EUR 6  
A1EUR O40 O1  O 0 1 N N N N N N 141.079 141.835 98.553  -2.777 0.479  0.430  O40 A1EUR 7  
A1EUR O   O2  O 0 1 N N N N Y Y 137.520 143.667 100.422 2.757  -0.409 0.786  O   A1EUR 8  
A1EUR OXT O3  O 0 1 N Y N N Y Y 136.256 145.093 99.229  2.525  1.430  -0.418 OXT A1EUR 9  
A1EUR HA  H1  H 0 1 N N N N Y N 137.708 142.549 97.908  0.669  -0.089 -1.551 HA  A1EUR 10 
A1EUR HB1 H2  H 0 1 N N N N N N 140.087 143.606 97.520  -0.310 0.036  1.336  HB1 A1EUR 11 
A1EUR HB2 H3  H 0 1 N N N N N N 139.759 144.411 99.092  -0.293 1.418  0.214  HB2 A1EUR 12 
A1EUR H4  H4  H 0 1 N N N N N N 140.173 142.517 100.245 -1.764 0.172  -1.345 H4  A1EUR 13 
A1EUR H5  H5  H 0 1 N N N N N N 139.154 141.528 99.145  -1.782 -1.210 -0.223 H5  A1EUR 14 
A1EUR H6  H6  H 0 1 N N N N N N 143.004 141.256 98.899  -4.185 0.417  -1.082 H6  A1EUR 15 
A1EUR H7  H7  H 0 1 N N N N N N 142.365 142.557 99.961  -4.202 -0.965 0.040  H7  A1EUR 16 
A1EUR H8  H8  H 0 1 N N N N N N 141.815 140.862 100.186 -4.834 0.614  0.564  H8  A1EUR 17 
A1EUR H2  H9  H 0 1 N Y N Y Y N 136.995 144.480 96.668  1.454  -2.225 -0.846 H2  A1EUR 18 
A1EUR H   H10 H 0 1 N N N Y Y N 138.306 145.322 97.157  0.845  -2.003 0.685  H   A1EUR 19 
A1EUR HXT H12 H 0 1 N Y N N Y Y 135.893 145.282 100.086 3.374  1.738  -0.072 HXT A1EUR 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 
A1EUR N   CA  SING N N 1  
A1EUR CA  CB  SING N N 2  
A1EUR CA  C   SING N N 3  
A1EUR CB  C39 SING N N 4  
A1EUR O40 C39 SING N N 5  
A1EUR O40 C41 SING N N 6  
A1EUR C   O   DOUB N N 7  
A1EUR C   OXT SING N N 8  
A1EUR CA  HA  SING N N 9  
A1EUR CB  HB1 SING N N 10 
A1EUR CB  HB2 SING N N 11 
A1EUR C39 H4  SING N N 12 
A1EUR C39 H5  SING N N 13 
A1EUR C41 H6  SING N N 14 
A1EUR C41 H7  SING N N 15 
A1EUR C41 H8  SING N N 16 
A1EUR N   H2  SING N N 17 
A1EUR N   H   SING N N 18 
A1EUR 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 
A1EUR InChI            InChI                1.06  "InChI=1S/C5H11NO3/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" 
A1EUR InChIKey         InChI                1.06  KFHRMMHGGBCRIV-BYPYZUCNSA-N                                              
A1EUR SMILES_CANONICAL CACTVS               3.385 "COCC[C@H](N)C(O)=O"                                                     
A1EUR SMILES           CACTVS               3.385 "COCC[CH](N)C(O)=O"                                                      
A1EUR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COCC[C@@H](C(=O)O)N"                                                    
A1EUR SMILES           "OpenEye OEToolkits" 2.0.7 "COCCC(C(=O)O)N"                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1EUR 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-azanyl-4-methoxy-butanoic acid" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EUR 
_pdbx_chem_comp_pcm.modified_residue_id                ALA 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_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      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EUR "Create component" 2025-08-04 PDBC 
A1EUR "Initial release"  2026-06-17 RCSB 
# 
