data_A1AMB
# 
_chem_comp.id                                    A1AMB 
_chem_comp.name                                  "3-(1H-1,2,3-triazol-1-yl)-L-alanine" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H8 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-11 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        156.143 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AMB 
_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        9BBJ 
_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 
A1AMB C   C1 C 0 1 N N N N Y Y -13.617 -16.982 -2.341 2.472  0.122  -0.013 C   A1AMB 1  
A1AMB CA  C2 C 0 1 N N S N Y N -12.576 -16.442 -1.350 1.030  -0.041 -0.420 CA  A1AMB 2  
A1AMB N   N1 N 0 1 N N N Y Y N -11.329 -16.645 -2.062 0.815  -1.405 -0.921 N   A1AMB 3  
A1AMB CB  C3 C 0 1 N N N N N N -12.687 -14.930 -1.070 0.128  0.206  0.791  CB  A1AMB 4  
A1AMB CE2 C4 C 0 1 Y N N N N N -10.407 -14.455 1.786  -3.374 -0.339 0.220  CE2 A1AMB 5  
A1AMB CD2 C5 C 0 1 Y N N N N N -11.221 -15.284 0.933  -2.238 -0.627 0.897  CD2 A1AMB 6  
A1AMB ND1 N2 N 0 1 Y N N N N N -11.332 -13.229 0.223  -1.803 0.876  -0.564 ND1 A1AMB 7  
A1AMB NE1 N3 N 0 1 Y N N N N N -10.518 -13.213 1.293  -3.054 0.597  -0.680 NE1 A1AMB 8  
A1AMB NG  N4 N 0 1 Y N N N N N -11.772 -14.481 -0.003 -1.275 0.165  0.370  NG  A1AMB 9  
A1AMB O   O1 O 0 1 N N N N Y Y -14.069 -16.309 -3.235 3.150  -0.852 0.214  O   A1AMB 10 
A1AMB OXT O2 O 0 1 N Y N N Y Y -14.039 -18.364 -2.190 3.005  1.350  0.091  OXT A1AMB 11 
A1AMB HA  H1 H 0 1 N N N N Y N -12.607 -17.011 -0.409 0.791  0.676  -1.204 HA  A1AMB 12 
A1AMB H2  H2 H 0 1 N N N Y Y N -10.567 -16.323 -1.500 1.030  -2.089 -0.212 H2  A1AMB 13 
A1AMB H   H3 H 0 1 N N N Y Y N -11.211 -17.619 -2.256 -0.129 -1.521 -1.260 H   A1AMB 14 
A1AMB HB1 H5 H 0 1 N N N N N N -12.447 -14.382 -1.993 0.305  -0.566 1.540  HB1 A1AMB 15 
A1AMB HB2 H6 H 0 1 N N N N N N -13.720 -14.703 -0.767 0.351  1.184  1.217  HB2 A1AMB 16 
A1AMB H7  H7 H 0 1 N N N N N N -9.829  -14.768 2.643  -4.347 -0.783 0.374  H7  A1AMB 17 
A1AMB H8  H8 H 0 1 N N N N N N -11.364 -16.351 1.025  -2.123 -1.343 1.697  H8  A1AMB 18 
A1AMB HXT H9 H 0 1 N N N N Y Y -14.668 -18.580 -2.869 3.934  1.404  0.355  HXT A1AMB 19 
# 
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 
A1AMB O   C   DOUB N N 1  
A1AMB C   CA  SING N N 2  
A1AMB N   CA  SING N N 3  
A1AMB CA  CB  SING N N 4  
A1AMB CB  NG  SING N N 5  
A1AMB NG  ND1 SING Y N 6  
A1AMB NG  CD2 SING Y N 7  
A1AMB ND1 NE1 DOUB Y N 8  
A1AMB CD2 CE2 DOUB Y N 9  
A1AMB NE1 CE2 SING Y N 10 
A1AMB C   OXT SING N N 11 
A1AMB CA  HA  SING N N 12 
A1AMB N   H2  SING N N 13 
A1AMB N   H   SING N N 14 
A1AMB CB  HB1 SING N N 15 
A1AMB CB  HB2 SING N N 16 
A1AMB CE2 H7  SING N N 17 
A1AMB CD2 H8  SING N N 18 
A1AMB OXT HXT 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 
A1AMB SMILES           ACDLabs              12.01 "NC(Cn1ccnn1)C(=O)O"                                                             
A1AMB InChI            InChI                1.06  "InChI=1S/C5H8N4O2/c6-4(5(10)11)3-9-2-1-7-8-9/h1-2,4H,3,6H2,(H,10,11)/t4-/m0/s1" 
A1AMB InChIKey         InChI                1.06  WSEIPIFXCRDQNL-BYPYZUCNSA-N                                                      
A1AMB SMILES_CANONICAL CACTVS               3.385 "N[C@@H](Cn1ccnn1)C(O)=O"                                                        
A1AMB SMILES           CACTVS               3.385 "N[CH](Cn1ccnn1)C(O)=O"                                                          
A1AMB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cn(nn1)C[C@@H](C(=O)O)N"                                                      
A1AMB SMILES           "OpenEye OEToolkits" 2.0.7 "c1cn(nn1)CC(C(=O)O)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 
A1AMB "SYSTEMATIC NAME" ACDLabs              12.01 "3-(1H-1,2,3-triazol-1-yl)-L-alanine"                   
A1AMB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-azanyl-3-(1,2,3-triazol-1-yl)propanoic 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 
A1AMB "Create component" 2024-04-11 RCSB 
A1AMB "Modify PCM"       2024-09-27 PDBE 
A1AMB "Initial release"  2025-12-10 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AMB 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_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      ? 
# 
