data_A1L97
# 
_chem_comp.id                                    A1L97 
_chem_comp.name                                  "(2~{S})-2-azanyl-3-[4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)phenyl]propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C16 H15 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-06 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        309.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L97 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9UYW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L97 N12  N1  N 0 1 Y N N N N N 30.507 13.844 34.454 -3.150 1.803  -0.328 N12  A1L97 1  
A1L97 C13  C1  C 0 1 Y N N N N N 30.625 15.114 34.968 -3.394 0.507  -0.082 C13  A1L97 2  
A1L97 C15  C2  C 0 1 Y N N N N N 31.933 15.799 35.357 -4.729 -0.139 -0.088 C15  A1L97 3  
A1L97 C17  C3  C 0 1 Y N N N N N 33.062 17.598 36.337 -6.001 -2.048 0.170  C17  A1L97 4  
A1L97 C20  C4  C 0 1 Y N N N N N 33.145 15.192 35.054 -5.863 0.622  -0.368 C20  A1L97 5  
A1L97 C    C5  C 0 1 N N N N Y Y 23.020 16.212 31.927 6.475  -0.395 -0.324 C    A1L97 6  
A1L97 CD1  C6  C 0 1 Y N N N N N 25.029 16.168 34.924 1.981  -0.809 0.766  CD1  A1L97 7  
A1L97 CG   C7  C 0 1 Y N N N N N 24.256 15.167 34.358 2.850  0.259  0.635  CG   A1L97 8  
A1L97 CD2  C8  C 0 1 Y N N N N N 24.856 14.015 33.878 2.364  1.514  0.319  CD2  A1L97 9  
A1L97 CE2  C9  C 0 1 Y N N N N N 26.230 13.866 33.962 1.008  1.705  0.134  CE2  A1L97 10 
A1L97 CZ   C10 C 0 1 Y N N N N N 27.002 14.866 34.529 0.134  0.635  0.266  CZ   A1L97 11 
A1L97 CE1  C11 C 0 1 Y N N N N N 26.403 16.019 35.007 0.625  -0.624 0.583  CE1  A1L97 12 
A1L97 CB   C12 C 0 1 N N N N N N 22.742 15.337 34.264 4.329  0.054  0.836  CB   A1L97 13 
A1L97 CA   C13 C 0 1 N N S N Y N 22.434 16.493 33.311 4.980  -0.311 -0.500 CA   A1L97 14 
A1L97 C14  C14 C 0 1 Y N N N N N 29.355 15.661 35.065 -2.211 -0.117 0.175  C14  A1L97 15 
A1L97 C18  C15 C 0 1 Y N N N N N 34.274 17.003 36.042 -7.167 -1.353 -0.093 C18  A1L97 16 
A1L97 C19  C16 C 0 1 Y N N N N N 34.305 15.810 35.401 -7.102 0.005  -0.370 C19  A1L97 17 
A1L97 N07  N2  N 0 1 Y N N N N N 28.442 14.707 34.608 -1.243 0.826  0.079  N07  A1L97 18 
A1L97 N    N3  N 0 1 N N N Y Y N 20.996 16.664 33.200 4.467  -1.609 -0.956 N    A1L97 19 
A1L97 N11  N4  N 0 1 Y N N N N N 29.153 13.590 34.228 -1.886 2.030  -0.241 N11  A1L97 20 
A1L97 N16  N5  N 0 1 Y N N N N N 31.910 16.991 35.992 -4.834 -1.437 0.167  N16  A1L97 21 
A1L97 O    O1  O 0 1 N N N N Y Y 22.346 15.586 31.067 7.008  -1.472 -0.197 O    A1L97 22 
A1L97 H171 H1  H 0 0 N N N N N N 33.038 18.551 36.845 -6.048 -3.105 0.387  H171 A1L97 23 
A1L97 H201 H2  H 0 0 N N N N N N 33.166 14.238 34.548 -5.776 1.677  -0.579 H201 A1L97 24 
A1L97 H011 H5  H 0 0 N N N N N N 24.560 17.065 35.301 2.364  -1.789 1.009  H011 A1L97 25 
A1L97 H031 H6  H 0 0 N N N N N N 24.253 13.234 33.439 3.045  2.346  0.217  H031 A1L97 26 
A1L97 H041 H7  H 0 0 N N N N N N 26.700 12.970 33.585 0.629  2.686  -0.112 H041 A1L97 27 
A1L97 H061 H8  H 0 0 N N N N N N 27.006 16.801 35.444 -0.053 -1.458 0.686  H061 A1L97 28 
A1L97 H082 H9  H 0 0 N N N N N N 22.289 14.411 33.880 4.775  0.973  1.218  H082 A1L97 29 
A1L97 H081 H10 H 0 0 N N N N N N 22.332 15.560 35.260 4.490  -0.753 1.551  H081 A1L97 30 
A1L97 H091 H11 H 0 0 N N N N Y N 22.890 17.412 33.709 4.744  0.454  -1.240 H091 A1L97 31 
A1L97 H141 H12 H 0 0 N N N N N N 29.114 16.649 35.429 -2.071 -1.162 0.409  H141 A1L97 32 
A1L97 H181 H13 H 0 0 N N N N N N 35.197 17.489 36.323 -8.119 -1.863 -0.083 H181 A1L97 33 
A1L97 H191 H14 H 0 0 N N N N N N 35.253 15.349 35.165 -7.998 0.568  -0.583 H191 A1L97 34 
A1L97 H101 H15 H 0 0 N N N Y Y N 20.797 17.420 32.577 4.673  -2.335 -0.287 H101 A1L97 35 
A1L97 H102 H16 H 0 0 N Y N Y Y N 20.587 15.823 32.845 3.476  -1.561 -1.143 H102 A1L97 36 
A1L97 OXT  OXT O 0 1 N Y N N Y Y ?      ?      ?      7.213  0.725  -0.308 OXT  A1L97 37 
A1L97 HXT  H17 H 0 1 N Y N N Y Y ?      ?      ?      8.167  0.621  -0.193 HXT  A1L97 38 
# 
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 
A1L97 CD1 CG   DOUB Y N 1  
A1L97 CD1 CE1  SING Y N 2  
A1L97 CG  CB   SING N N 3  
A1L97 CG  CD2  SING Y N 4  
A1L97 CD2 CE2  DOUB Y N 5  
A1L97 CE2 CZ   SING Y N 6  
A1L97 CZ  CE1  DOUB Y N 7  
A1L97 CZ  N07  SING N N 8  
A1L97 N07 N11  SING Y N 9  
A1L97 N07 C14  SING Y N 10 
A1L97 CB  CA   SING N N 11 
A1L97 CA  N    SING N N 12 
A1L97 CA  C    SING N N 13 
A1L97 N11 N12  DOUB Y N 14 
A1L97 N12 C13  SING Y N 15 
A1L97 C13 C15  SING N N 16 
A1L97 C13 C14  DOUB Y N 17 
A1L97 C15 C20  DOUB Y N 18 
A1L97 C15 N16  SING Y N 19 
A1L97 N16 C17  DOUB Y N 20 
A1L97 C17 C18  SING Y N 21 
A1L97 C18 C19  DOUB Y N 22 
A1L97 C19 C20  SING Y N 23 
A1L97 C   O    DOUB N N 24 
A1L97 C17 H171 SING N N 25 
A1L97 C20 H201 SING N N 26 
A1L97 CD1 H011 SING N N 27 
A1L97 CD2 H031 SING N N 28 
A1L97 CE2 H041 SING N N 29 
A1L97 CE1 H061 SING N N 30 
A1L97 CB  H082 SING N N 31 
A1L97 CB  H081 SING N N 32 
A1L97 CA  H091 SING N N 33 
A1L97 C14 H141 SING N N 34 
A1L97 C18 H181 SING N N 35 
A1L97 C19 H191 SING N N 36 
A1L97 N   H101 SING N N 37 
A1L97 N   H102 SING N N 38 
A1L97 C   OXT  SING N N 39 
A1L97 OXT HXT  SING N N 40 
# 
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 
A1L97 InChI            InChI                1.06  "InChI=1S/C16H15N5O2/c17-13(16(22)23)9-11-4-6-12(7-5-11)21-10-15(19-20-21)14-3-1-2-8-18-14/h1-8,10,13H,9,17H2,(H,22,23)/t13-/m0/s1" 
A1L97 InChIKey         InChI                1.06  LYZLDWFSXMDDEC-ZDUSSCGKSA-N                                                                                                         
A1L97 SMILES_CANONICAL CACTVS               3.385 "N[C@@H](Cc1ccc(cc1)n2cc(nn2)c3ccccn3)C(O)=O"                                                                                       
A1L97 SMILES           CACTVS               3.385 "N[CH](Cc1ccc(cc1)n2cc(nn2)c3ccccn3)C(O)=O"                                                                                         
A1L97 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)c2cn(nn2)c3ccc(cc3)C[C@@H](C(=O)O)N"                                                                                     
A1L97 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)c2cn(nn2)c3ccc(cc3)CC(C(=O)O)N"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1L97 
_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        "(2~{S})-2-azanyl-3-[4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)phenyl]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 
A1L97 "Create component" 2025-06-06 PDBJ 
A1L97 "Modify PCM"       2025-06-09 PDBJ 
A1L97 "Modify PCM"       2025-06-12 PDBJ 
A1L97 "Initial release"  2025-10-15 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1L97 
_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      ? 
# 
