data_A1EAJ
# 
_chem_comp.id                                    A1EAJ 
_chem_comp.name                                  "(~{Z},2~{S})-2-azanyl-3-methyl-pent-3-enoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-09 
_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                        129.157 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EAJ 
_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        9J2A 
_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 
A1EAJ C01 C1  C 0 1 N N N N N N -12.065 16.845 -2.088 2.093  -0.108 0.376  C01 A1EAJ 1  
A1EAJ C02 C2  C 0 1 N N N N N N -11.830 15.542 -2.107 0.941  0.512  0.319  C02 A1EAJ 2  
A1EAJ C03 C3  C 0 1 N N S N N N -10.586 14.912 -1.481 -0.102 0.073  -0.677 C03 A1EAJ 3  
A1EAJ C04 C4  C 0 1 N N N N N N -10.995 13.999 -0.310 -1.304 -0.464 0.058  C04 A1EAJ 4  
A1EAJ C08 C5  C 0 1 N N N N N N -12.844 14.625 -2.781 0.658  1.664  1.248  C08 A1EAJ 5  
A1EAJ C09 C6  C 0 1 N N N N N N -11.134 17.866 -1.434 2.376  -1.260 -0.554 C09 A1EAJ 6  
A1EAJ N07 N1  N 0 1 N N N N N N -9.918  14.107 -2.502 -0.505 1.220  -1.502 N07 A1EAJ 7  
A1EAJ O05 O1  O 0 1 N N N N N N -11.952 14.294 0.464  -1.289 -1.715 0.544  O05 A1EAJ 8  
A1EAJ O06 O2  O 0 1 N N N N N N -10.369 12.927 -0.092 -2.280 0.232  0.210  O06 A1EAJ 9  
A1EAJ H1  H1  H 0 1 N N N N N N -12.966 17.207 -2.561 2.842  0.210  1.086  H1  A1EAJ 10 
A1EAJ H2  H2  H 0 1 N N N N N N -9.916  15.703 -1.113 0.311  -0.707 -1.316 H2  A1EAJ 11 
A1EAJ H3  H3  H 0 1 N N N N N N -12.501 13.582 -2.709 0.975  2.595  0.780  H3  A1EAJ 12 
A1EAJ H4  H4  H 0 1 N N N N N N -13.818 14.725 -2.281 -0.411 1.708  1.457  H4  A1EAJ 13 
A1EAJ H5  H5  H 0 1 N N N N N N -12.945 14.906 -3.840 1.204  1.521  2.181  H5  A1EAJ 14 
A1EAJ H6  H6  H 0 1 N N N N N N -11.553 18.876 -1.555 1.647  -2.052 -0.384 H6  A1EAJ 15 
A1EAJ H7  H7  H 0 1 N N N N N N -11.033 17.637 -0.363 2.308  -0.918 -1.587 H7  A1EAJ 16 
A1EAJ H8  H8  H 0 1 N N N N N N -10.145 17.820 -1.913 3.379  -1.642 -0.364 H8  A1EAJ 17 
A1EAJ H9  H9  H 0 1 N N N N N N -9.100  13.685 -2.112 -1.156 0.938  -2.219 H9  A1EAJ 18 
A1EAJ H10 H10 H 0 1 N N N N N N -10.540 13.393 -2.823 -0.892 1.957  -0.932 H10 A1EAJ 19 
A1EAJ H12 H12 H 0 1 N N N N N N -12.047 13.617 1.123  -2.083 -2.014 1.008  H12 A1EAJ 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 
A1EAJ C08 C02 SING N N 1  
A1EAJ N07 C03 SING N N 2  
A1EAJ C02 C01 DOUB N Z 3  
A1EAJ C02 C03 SING N N 4  
A1EAJ C01 C09 SING N N 5  
A1EAJ C03 C04 SING N N 6  
A1EAJ C04 O06 DOUB N N 7  
A1EAJ C04 O05 SING N N 8  
A1EAJ C01 H1  SING N N 9  
A1EAJ C03 H2  SING N N 10 
A1EAJ C08 H3  SING N N 11 
A1EAJ C08 H4  SING N N 12 
A1EAJ C08 H5  SING N N 13 
A1EAJ C09 H6  SING N N 14 
A1EAJ C09 H7  SING N N 15 
A1EAJ C09 H8  SING N N 16 
A1EAJ N07 H9  SING N N 17 
A1EAJ N07 H10 SING N N 18 
A1EAJ O05 H12 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 
A1EAJ InChI            InChI                1.06  "InChI=1S/C6H11NO2/c1-3-4(2)5(7)6(8)9/h3,5H,7H2,1-2H3,(H,8,9)/b4-3-/t5-/m0/s1" 
A1EAJ InChIKey         InChI                1.06  WLNGAYXEECPGBD-XUELKZDXSA-N                                                    
A1EAJ SMILES_CANONICAL CACTVS               3.385 "C\C=C(C)/[C@H](N)C(O)=O"                                                      
A1EAJ SMILES           CACTVS               3.385 "CC=C(C)[CH](N)C(O)=O"                                                         
A1EAJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C=C(/C)\[C@@H](C(=O)O)N"                                                    
A1EAJ SMILES           "OpenEye OEToolkits" 2.0.7 "CC=C(C)C(C(=O)O)N"                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1EAJ 
_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        "(~{Z},2~{S})-2-azanyl-3-methyl-pent-3-enoic 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 
A1EAJ "Create component" 2024-08-09 PDBC 
A1EAJ "Initial release"  2025-10-08 RCSB 
# 
