data_A1A2K
# 
_chem_comp.id                                    A1A2K 
_chem_comp.name                                  "3-[1-(carboxymethyl)-1H-1,2,3-triazol-4-yl]-D-alanine" 
_chem_comp.type                                  "D-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H10 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-18 
_chem_comp.pdbx_modified_date                    2024-10-18 
_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                        214.179 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A2K 
_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        8GCG 
_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 
A1A2K C40  C1   C 0 1 N N N N N N 5.307 3.626 0.955  -4.169 0.105  -0.137 C40  A1A2K 1  
A1A2K C42  C2   C 0 1 N N N N N N 5.884 2.899 -0.266 -3.125 0.878  0.627  C42  A1A2K 2  
A1A2K C44  C3   C 0 1 Y N N N N N 4.876 3.475 -2.434 -0.730 0.998  -0.114 C44  A1A2K 3  
A1A2K C45  C4   C 0 1 Y N N N N N 3.724 3.089 -3.092 0.276  0.097  -0.216 C45  A1A2K 4  
A1A2K CB   C5   C 0 1 N N N N N N 3.234 3.550 -4.455 1.681  0.366  -0.689 CB   A1A2K 5  
A1A2K CA   C6   C 0 1 N N R N Y N 1.888 4.225 -4.207 2.675  -0.101 0.376  CA   A1A2K 6  
A1A2K C    C7   C 0 1 N N N N Y Y 1.168 4.372 -5.531 4.073  0.278  -0.042 C    A1A2K 7  
A1A2K N43  N1   N 0 1 Y N N N N N 4.877 2.826 -1.288 -1.801 0.314  0.351  N43  A1A2K 8  
A1A2K N    N2   N 0 1 N N N Y Y N 2.229 5.498 -3.626 2.587  -1.560 0.523  N    A1A2K 9  
A1A2K OXT  O3   O 0 1 N Y N N Y Y 1.655 5.340 -6.497 4.513  1.532  0.145  OXT  A1A2K 10 
A1A2K N85  N4   N 0 1 Y N N N N N 3.058 2.246 -2.329 -0.223 -1.077 0.185  N85  A1A2K 11 
A1A2K N86  N5   N 0 1 Y N N N N N 3.764 2.056 -1.194 -1.458 -0.916 0.510  N86  A1A2K 12 
A1A2K O41  O1   O 0 1 N N N N N N 4.837 4.708 0.857  -3.842 -0.824 -0.836 O41  A1A2K 13 
A1A2K O    O2   O 0 1 N N N N Y Y 0.230 3.682 -5.762 4.798  -0.548 -0.545 O    A1A2K 14 
A1A2K H100 H100 H 0 0 N Y N N N N 4.959 3.404 2.877  -6.097 -0.079 -0.546 H100 A1A2K 15 
A1A2K H422 H2   H 0 0 N N N N N N 6.192 1.883 0.022  -3.147 1.923  0.317  H422 A1A2K 16 
A1A2K H421 H3   H 0 0 N N N N N N 6.756 3.452 -0.646 -3.333 0.812  1.695  H421 A1A2K 17 
A1A2K H441 H4   H 0 0 N N N N N N 5.624 4.169 -2.788 -0.685 2.050  -0.350 H441 A1A2K 18 
A1A2K HB2  H5   H 0 1 N N N N N N 3.112 2.690 -5.129 1.862  -0.177 -1.618 HB2  A1A2K 19 
A1A2K HB1  H6   H 0 1 N N N N N N 3.945 4.264 -4.896 1.809  1.434  -0.863 HB1  A1A2K 20 
A1A2K HA   H7   H 0 1 N N N N Y N 1.286 3.619 -3.514 2.439  0.375  1.327  HA   A1A2K 21 
A1A2K H    H8   H 0 1 N N N Y Y N 2.701 5.352 -2.756 2.802  -2.025 -0.346 H    A1A2K 22 
A1A2K H2   H9   H 0 1 N Y N Y Y N 2.828 5.999 -4.250 3.187  -1.885 1.265  H2   A1A2K 23 
A1A2K HXT  H11  H 0 1 N Y N N Y Y 1.116 5.307 -7.278 5.416  1.727  -0.139 HXT  A1A2K 24 
A1A2K O100 O100 O 0 0 N Y N N N N 5.355 2.890 2.184  -5.464 0.446  -0.037 O100 A1A2K 25 
# 
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 
A1A2K OXT  C    SING N N 1  
A1A2K O    C    DOUB N N 2  
A1A2K C    CA   SING N N 3  
A1A2K CB   CA   SING N N 4  
A1A2K CB   C45  SING N N 5  
A1A2K CA   N    SING N N 6  
A1A2K C45  C44  DOUB Y N 7  
A1A2K C45  N85  SING Y N 8  
A1A2K C44  N43  SING Y N 9  
A1A2K N85  N86  DOUB Y N 10 
A1A2K N43  N86  SING Y N 11 
A1A2K N43  C42  SING N N 12 
A1A2K C42  C40  SING N N 13 
A1A2K O41  C40  DOUB N N 14 
A1A2K C42  H422 SING N N 15 
A1A2K C42  H421 SING N N 16 
A1A2K C44  H441 SING N N 17 
A1A2K CB   HB2  SING N N 18 
A1A2K CB   HB1  SING N N 19 
A1A2K CA   HA   SING N N 20 
A1A2K N    H    SING N N 21 
A1A2K N    H2   SING N N 22 
A1A2K OXT  HXT  SING N N 23 
A1A2K C40  O100 SING N N 24 
A1A2K O100 H100 SING N N 25 
# 
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 
A1A2K SMILES           ACDLabs              14.52   "OC(=O)Cn1cc(CC(N)C(=O)O)nn1"                                                                          
A1A2K InChI            InChI                1.06    "InChI=1S/C7H10N4O4/c8-5(7(14)15)1-4-2-11(10-9-4)3-6(12)13/h2,5H,1,3,8H2,(H,12,13)(H,14,15)/t5-/m1/s1" 
A1A2K InChIKey         InChI                1.06    SKGULNXKJSHPGF-RXMQYKEDSA-N                                                                            
A1A2K SMILES_CANONICAL CACTVS               3.385   "N[C@H](Cc1cn(CC(O)=O)nn1)C(O)=O"                                                                      
A1A2K SMILES           CACTVS               3.385   "N[CH](Cc1cn(CC(O)=O)nn1)C(O)=O"                                                                       
A1A2K SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(nnn1CC(=O)O)C[C@H](C(=O)O)N"                                                                      
A1A2K SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(nnn1CC(=O)O)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 
A1A2K "SYSTEMATIC NAME" ACDLabs              14.52   "3-[1-(carboxymethyl)-1H-1,2,3-triazol-4-yl]-D-alanine"                          
A1A2K "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-2-azanyl-3-[1-(2-hydroxy-2-oxoethyl)-1,2,3-triazol-4-yl]propanoic acid" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1A2K 
_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      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A2K "Create component"    2024-08-18 RCSB 
A1A2K "Modify PCM"          2024-10-07 RCSB 
A1A2K "Modify backbone"     2024-10-11 RCSB 
A1A2K "Modify PCM"          2024-10-12 RCSB 
A1A2K "Modify linking type" 2024-10-12 RCSB 
A1A2K "Initial release"     2024-10-23 RCSB 
# 
