data_A1EAI
# 
_chem_comp.id                                    A1EAI 
_chem_comp.name                                  "(2~{S},3~{Z})-3-ethylideneazetidine-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-Ethylidene-L-azetidine-2-carboxylic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-08 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        127.141 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EAI 
_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        9J29 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1EAI C4  C1  C 0 1 N N N N N N -10.444 -15.463 4.707 2.184  -0.630 0.041  C4  A1EAI 1  
A1EAI C5  C2  C 0 1 N N S N N N -10.699 -14.829 2.855 0.224  -0.616 0.612  C5  A1EAI 2  
A1EAI C6  C3  C 0 1 N N N N N N -11.014 -13.942 1.662 -1.178 -0.584 0.061  C6  A1EAI 3  
A1EAI N1  N1  N 0 1 N N N N N N -9.905  -14.280 3.989 1.090  -1.617 -0.040 N1  A1EAI 4  
A1EAI C3  C4  C 0 1 N N N N N N -11.716 -15.150 3.929 1.127  0.453  0.031  C3  A1EAI 5  
A1EAI C1  C5  C 0 1 N N N N N N -14.080 -14.586 3.292 -0.270 2.447  -0.148 C1  A1EAI 6  
A1EAI C2  C6  C 0 1 N N N N N N -13.017 -15.104 4.194 1.036  1.713  -0.314 C2  A1EAI 7  
A1EAI O1  O1  O 0 1 N N N N N N -11.958 -14.308 0.915 -1.504 -1.358 -0.807 O1  A1EAI 8  
A1EAI O2  O2  O 0 1 N N N N N N -10.314 -12.929 1.402 -2.065 0.306  0.534  O2  A1EAI 9  
A1EAI H1  H1  H 0 1 N N N N N N -10.520 -15.359 5.799 2.748  -0.680 0.972  H1  A1EAI 10 
A1EAI H2  H2  H 0 1 N N N N N N -9.965  -16.423 4.463 2.826  -0.619 -0.841 H2  A1EAI 11 
A1EAI H3  H3  H 0 1 N N N N N N -10.239 -15.763 2.500 0.249  -0.662 1.701  H3  A1EAI 12 
A1EAI H4  H4  H 0 1 N N N N N N -8.914  -14.270 3.857 1.264  -2.399 0.573  H4  A1EAI 13 
A1EAI H6  H6  H 0 1 N N N N N N -15.058 -14.678 3.786 -1.042 1.954  -0.740 H6  A1EAI 14 
A1EAI H7  H7  H 0 1 N N N N N N -13.883 -13.528 3.063 -0.559 2.440  0.903  H7  A1EAI 15 
A1EAI H8  H8  H 0 1 N N N N N N -14.085 -15.168 2.359 -0.154 3.476  -0.486 H8  A1EAI 16 
A1EAI H9  H9  H 0 1 N N N N N N -13.333 -15.479 5.156 1.896  2.226  -0.718 H9  A1EAI 17 
A1EAI H10 H10 H 0 1 N N N N N N -10.619 -12.532 0.595 -2.952 0.288  0.149  H10 A1EAI 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 
A1EAI O1 C6  DOUB N N 1  
A1EAI O2 C6  SING N N 2  
A1EAI C6 C5  SING N N 3  
A1EAI C5 C3  SING N N 4  
A1EAI C5 N1  SING N N 5  
A1EAI C1 C2  SING N N 6  
A1EAI C3 C2  DOUB N Z 7  
A1EAI C3 C4  SING N N 8  
A1EAI N1 C4  SING N N 9  
A1EAI C4 H1  SING N N 10 
A1EAI C4 H2  SING N N 11 
A1EAI C5 H3  SING N N 12 
A1EAI N1 H4  SING N N 13 
A1EAI C1 H6  SING N N 14 
A1EAI C1 H7  SING N N 15 
A1EAI C1 H8  SING N N 16 
A1EAI C2 H9  SING N N 17 
A1EAI O2 H10 SING N N 18 
# 
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 
A1EAI InChI            InChI                1.06  "InChI=1S/C6H9NO2/c1-2-4-3-7-5(4)6(8)9/h2,5,7H,3H2,1H3,(H,8,9)/b4-2-/t5-/m0/s1" 
A1EAI InChIKey         InChI                1.06  LCXPHUZMYBUAOG-PSRSYCBASA-N                                                     
A1EAI SMILES_CANONICAL CACTVS               3.385 "C/C=C1/CN[C@@H]1C(O)=O"                                                        
A1EAI SMILES           CACTVS               3.385 "CC=C1CN[CH]1C(O)=O"                                                            
A1EAI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C=C\1/CN[C@@H]1C(=O)O"                                                       
A1EAI SMILES           "OpenEye OEToolkits" 2.0.7 "CC=C1CNC1C(=O)O"                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1EAI 
_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},3~{Z})-3-ethylideneazetidine-2-carboxylic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EAI 
_pdbx_chem_comp_synonyms.name         "3-Ethylidene-L-azetidine-2-carboxylic acid" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EAI "Create component" 2024-08-08 PDBC 
A1EAI "Initial release"  2025-10-08 RCSB 
# 
