data_A1ATO
# 
_chem_comp.id                                    A1ATO 
_chem_comp.name                                  "(3S)-3-aminoazetidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H6 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-29 
_chem_comp.pdbx_modified_date                    2025-05-02 
_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                        86.093 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ATO 
_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        9C1C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1ATO C1 C1 C 0 1 N N S N Y N -5.314 -21.806 -52.023 -0.697 -0.198 -0.509 C1 A1ATO 1  
A1ATO O1 O1 O 0 1 N N N N N N -5.272 -24.338 -52.043 1.668  -0.911 -0.031 O1 A1ATO 2  
A1ATO C2 C2 C 0 1 N N N N N N -3.828 -21.396 -52.331 -0.810 1.279  -0.100 C2 A1ATO 3  
A1ATO C3 C3 C 0 1 N N N N Y N -4.803 -23.241 -52.163 0.749  -0.120 -0.062 C3 A1ATO 4  
A1ATO N1 N1 N 0 1 N N N Y Y N -5.884 -21.501 -50.646 -1.519 -1.101 0.307  N1 A1ATO 5  
A1ATO N2 N2 N 0 1 N N N N Y Y -3.575 -22.857 -52.486 0.608  1.187  0.289  N2 A1ATO 6  
A1ATO H1 H1 H 0 1 N N N N N N -5.996 -21.520 -52.837 -0.816 -0.367 -1.579 H1 A1ATO 7  
A1ATO H2 H2 H 0 1 N N N N N N -3.295 -20.917 -51.497 -0.992 1.953  -0.938 H2 A1ATO 8  
A1ATO H3 H3 H 0 1 N N N N N N -3.689 -20.800 -53.245 -1.486 1.452  0.737  H3 A1ATO 9  
A1ATO H4 H4 H 0 1 N N N Y Y N -6.831 -21.817 -50.599 -1.392 -2.061 0.023  H4 A1ATO 10 
A1ATO H5 H5 H 0 1 N N N Y Y N -5.341 -21.970 -49.949 -1.319 -0.985 1.289  H5 A1ATO 11 
A1ATO H7 H7 H 0 1 N N N N Y Y -2.758 -23.372 -52.745 1.227  1.834  0.665  H7 A1ATO 12 
# 
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 
A1ATO N2 C2 SING N N 1  
A1ATO N2 C3 SING N N 2  
A1ATO C2 C1 SING N N 3  
A1ATO C3 O1 DOUB N N 4  
A1ATO C3 C1 SING N N 5  
A1ATO C1 N1 SING N N 6  
A1ATO C1 H1 SING N N 7  
A1ATO C2 H2 SING N N 8  
A1ATO C2 H3 SING N N 9  
A1ATO N1 H4 SING N N 10 
A1ATO N1 H5 SING N N 11 
A1ATO N2 H7 SING N N 12 
# 
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 
A1ATO SMILES           ACDLabs              12.01 O=C1NCC1N                                                     
A1ATO InChI            InChI                1.06  "InChI=1S/C3H6N2O/c4-2-1-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1" 
A1ATO InChIKey         InChI                1.06  GCBWDZYSLVSRRI-REOHCLBHSA-N                                   
A1ATO SMILES_CANONICAL CACTVS               3.385 "N[C@H]1CNC1=O"                                               
A1ATO SMILES           CACTVS               3.385 "N[CH]1CNC1=O"                                                
A1ATO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H](C(=O)N1)N"                                          
A1ATO SMILES           "OpenEye OEToolkits" 2.0.7 "C1C(C(=O)N1)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 
A1ATO "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-3-aminoazetidin-2-one"     
A1ATO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-3-azanylazetidin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ATO "Create component" 2024-05-29 RCSB 
A1ATO "Modify backbone"  2024-09-26 PDBE 
A1ATO "Modify PCM"       2024-09-27 PDBE 
A1ATO "Initial release"  2025-05-07 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ATO 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_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      ? 
# 
