data_5XU
# 
_chem_comp.id                                    5XU 
_chem_comp.name                                  "(2~{S})-2-azanylpropanal" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H7 N O" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         Ala-aldehyde 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-12-25 
_chem_comp.pdbx_modified_date                    2024-04-24 
_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                        73.094 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     5XU 
_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        5F5J 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
5XU N   N   N 0 1 N N N Y Y N -8.690 16.400 3.435 0.434  1.390  0.035  N   5XU 1  
5XU CA  CA  C 0 1 N N S Y N N -8.012 17.631 3.787 0.518  0.009  -0.457 CA  5XU 2  
5XU C   C   C 0 1 N N N Y N Y -8.759 18.799 3.117 -0.803 -0.683 -0.241 C   5XU 3  
5XU O   O   O 0 1 N N N Y N Y -9.145 18.763 1.944 -1.720 -0.087 0.271  O   5XU 4  
5XU CB  CB  C 0 1 N N N N N N -6.539 17.586 3.376 1.615  -0.738 0.304  CB  5XU 5  
5XU H   H   H 0 1 N N N Y Y N -8.220 15.627 3.861 -0.240 1.923  -0.495 H   5XU 6  
5XU H2  H2  H 0 1 N Y N Y Y N -9.635 16.436 3.760 0.215  1.410  1.020  H2  5XU 7  
5XU HA  HA  H 0 1 N N N Y N N -8.061 17.774 4.877 0.754  0.016  -1.521 HA  5XU 8  
5XU HB1 HB1 H 0 1 N N N N N N -6.044 16.740 3.875 1.379  -0.745 1.368  HB1 5XU 9  
5XU HB2 HB2 H 0 1 N N N N N N -6.466 17.461 2.285 1.678  -1.763 -0.062 HB2 5XU 10 
5XU HB3 HB3 H 0 1 N N N N N N -6.047 18.525 3.671 2.571  -0.237 0.147  HB3 5XU 11 
5XU H1  HXT H 0 1 N N N Y N Y -8.954 19.688 3.698 -0.930 -1.712 -0.544 HXT 5XU 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 
5XU O  C   DOUB N N 1  
5XU C  CA  SING N N 2  
5XU CB CA  SING N N 3  
5XU N  CA  SING N N 4  
5XU N  H   SING N N 5  
5XU N  H2  SING N N 6  
5XU CA HA  SING N N 7  
5XU CB HB1 SING N N 8  
5XU CB HB2 SING N N 9  
5XU CB HB3 SING N N 10 
5XU C  H1  SING N N 11 
# 
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 
5XU InChI            InChI                1.03  "InChI=1S/C3H7NO/c1-3(4)2-5/h2-3H,4H2,1H3/t3-/m0/s1" 
5XU InChIKey         InChI                1.03  QPMCUNAXNMSGTK-VKHMYHEASA-N                          
5XU SMILES_CANONICAL CACTVS               3.385 "C[C@H](N)C=O"                                       
5XU SMILES           CACTVS               3.385 "C[CH](N)C=O"                                        
5XU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H](C=O)N"                                      
5XU SMILES           "OpenEye OEToolkits" 2.0.4 "CC(C=O)N"                                           
# 
_pdbx_chem_comp_identifier.comp_id           5XU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.4 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-azanylpropanal" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5XU "Create component"       2015-12-25 RCSB 
5XU "Initial release"        2016-02-10 RCSB 
5XU "Modify synonyms"        2021-03-01 PDBE 
5XU "Modify backbone"        2023-11-03 PDBE 
5XU "Modify one letter code" 2024-04-24 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      5XU 
_pdbx_chem_comp_synonyms.name         Ala-aldehyde 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
#