data_A1H5W
# 
_chem_comp.id                                    A1H5W 
_chem_comp.name                                  3-azido-L-alanine 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H7 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-03-08 
_chem_comp.pdbx_modified_date                    2024-05-31 
_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                        131.113 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H5W 
_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        8RND 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H5W N   N1 N 0 1 N N N Y Y N -9.171  7.360 -21.848 0.166  1.423  0.736  N   A1H5W 1  
A1H5W CA  C1 C 0 1 N N S N Y N -8.954  7.222 -20.414 0.621  0.030  0.628  CA  A1H5W 2  
A1H5W CB  C2 C 0 1 N N N N N N -7.571  7.735 -20.016 -0.420 -0.788 -0.139 CB  A1H5W 3  
A1H5W NG  N2 N 0 1 N N N N N N -6.955  6.797 -19.077 -1.726 -0.649 0.509  NG  A1H5W 4  
A1H5W ND  N3 N 1 1 N N N N N N -5.882  6.284 -19.362 -2.594 -0.219 -0.062 ND  A1H5W 5  
A1H5W NE  N4 N 0 1 N N N N N N -5.350  5.496 -18.598 -3.461 0.211  -0.632 NE  A1H5W 6  
A1H5W C   C3 C 0 1 N N N N Y Y -10.010 8.082 -19.713 1.936  -0.014 -0.107 C   A1H5W 7  
A1H5W O   O1 O 0 1 N N N N Y Y -10.622 7.645 -18.797 2.269  0.914  -0.805 O   A1H5W 8  
A1H5W OXT O2 O 0 1 N Y N N Y Y -10.236 9.458 -20.209 2.737  -1.084 0.014  OXT A1H5W 9  
A1H5W H   H1 H 0 1 N N N Y Y N -10.081 7.018 -22.082 0.805  1.969  1.294  H   A1H5W 10 
A1H5W H2  H2 H 0 1 N Y N Y Y N -9.101  8.324 -22.104 0.040  1.834  -0.177 H2  A1H5W 11 
A1H5W HA  H4 H 0 1 N N N N Y N -9.065  6.173 -20.103 0.748  -0.389 1.626  HA  A1H5W 12 
A1H5W HB2 H5 H 0 1 N N N N N N -6.940  7.823 -20.913 -0.483 -0.426 -1.165 HB2 A1H5W 13 
A1H5W HB3 H6 H 0 1 N N N N N N -7.669  8.721 -19.538 -0.126 -1.838 -0.143 HB3 A1H5W 14 
A1H5W H4  H8 H 0 1 N N N N N N -5.892  5.352 -17.770 -3.625 1.168  -0.619 H4  A1H5W 15 
A1H5W HXT H9 H 0 1 N Y N N Y Y -10.911 9.876 -19.687 3.570  -1.066 -0.476 HXT A1H5W 16 
# 
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 
A1H5W N   CA  SING N N 1  
A1H5W CA  CB  SING N N 2  
A1H5W CA  C   SING N N 3  
A1H5W CB  NG  SING N N 4  
A1H5W C   O   DOUB N N 5  
A1H5W ND  NG  DOUB N N 6  
A1H5W ND  NE  DOUB N N 7  
A1H5W C   OXT SING N N 8  
A1H5W N   H   SING N N 9  
A1H5W N   H2  SING N N 10 
A1H5W CA  HA  SING N N 11 
A1H5W CB  HB2 SING N N 12 
A1H5W CB  HB3 SING N N 13 
A1H5W NE  H4  SING N N 14 
A1H5W OXT HXT SING N N 15 
# 
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 
A1H5W InChI            InChI                1.06  "InChI=1S/C3H6N4O2/c4-2(3(8)9)1-6-7-5/h2,5H,1,4H2/p+1/t2-/m0/s1" 
A1H5W InChIKey         InChI                1.06  FQEASCHWQKEETD-REOHCLBHSA-O                                      
A1H5W SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CN=[N+]=N)C(O)=O"                                       
A1H5W SMILES           CACTVS               3.385 "N[CH](CN=[N+]=N)C(O)=O"                                         
A1H5W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H](C(=O)O)N)N=[N+]=N"                                     
A1H5W SMILES           "OpenEye OEToolkits" 2.0.7 "C(C(C(=O)O)N)N=[N+]=N"                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1H5W 
_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        "azanylidene-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]imino-azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H5W "Create component" 2024-03-08 PDBE 
A1H5W "Initial release"  2024-06-05 RCSB 
# 
