data_A1H6Z
# 
_chem_comp.id                                    A1H6Z 
_chem_comp.name                                  "(2~{S})-2-azanyl-3-(6-azanylpyridin-3-yl)propanal" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H11 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-27 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        181.192 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6Z 
_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        9ETH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H6Z C13  C1  C 0 1 Y N N N N N 4.537 -28.296 41.992 -1.256 1.057  -0.623 C13  A1H6Z 1  
A1H6Z C12  C2  C 0 1 Y N N N N N 3.371 -27.605 41.740 -2.603 1.095  -0.312 C12  A1H6Z 2  
A1H6Z C8   C3  C 0 1 Y N N N N N 3.246 -30.092 42.818 -1.265 -1.266 -0.063 C8   A1H6Z 3  
A1H6Z C10  C4  C 0 1 Y N N N N N 2.141 -28.217 42.054 -3.231 -0.071 0.115  C10  A1H6Z 4  
A1H6Z O    O1  O 0 1 N N N N Y Y 7.265 -33.283 41.990 3.885  0.799  -0.120 O    A1H6Z 5  
A1H6Z C7   C5  C 0 1 Y N N N N N 4.497 -29.565 42.538 -0.580 -0.149 -0.497 C7   A1H6Z 6  
A1H6Z N    N1  N 0 1 N N N Y Y N 4.991 -32.255 41.291 1.494  1.452  0.834  N    A1H6Z 7  
A1H6Z C    C6  C 0 1 N N N N Y Y 7.345 -32.084 41.728 3.176  -0.149 0.119  C    A1H6Z 8  
A1H6Z CA   C7  C 0 1 N N S N Y N 6.065 -31.292 41.515 1.714  0.059  0.421  CA   A1H6Z 9  
A1H6Z CB   C8  C 0 1 N N N N N N 5.747 -30.393 42.715 0.887  -0.238 -0.831 CB   A1H6Z 10 
A1H6Z N9   N2  N 0 1 Y N N N N N 2.091 -29.454 42.590 -2.552 -1.202 0.222  N9   A1H6Z 11 
A1H6Z N11  N3  N 0 1 N N N N N N 0.973 -27.588 41.837 -4.585 -0.047 0.432  N11  A1H6Z 12 
A1H6Z H13  H1  H 0 1 N N N N N N 5.489 -27.842 41.761 -0.742 1.945  -0.961 H13  A1H6Z 13 
A1H6Z H12  H2  H 0 1 N N N N N N 3.400 -26.614 41.311 -3.159 2.017  -0.398 H12  A1H6Z 14 
A1H6Z H8   H3  H 0 1 N N N N N N 3.200 -31.082 43.248 -0.743 -2.206 0.036  H8   A1H6Z 15 
A1H6Z H    H4  H 0 1 N N N Y Y N 5.217 -32.831 40.505 1.768  2.093  0.105  H    A1H6Z 16 
A1H6Z H2   H5  H 0 1 N Y N Y Y N 4.882 -32.828 42.104 0.533  1.601  1.104  H3   A1H6Z 17 
A1H6Z HA   H8  H 0 1 N N N N Y N 6.184 -30.659 40.624 1.410  -0.611 1.225  HA   A1H6Z 18 
A1H6Z HB2  H9  H 0 1 N N N N N N 5.619 -31.030 43.602 1.118  -1.242 -1.189 HB2  A1H6Z 19 
A1H6Z HB3  H10 H 0 1 N N N N N N 6.596 -29.711 42.873 1.128  0.488  -1.607 HB3  A1H6Z 20 
A1H6Z H11B H11 H 0 0 N N N N N N 0.218 -28.177 42.126 -5.087 0.779  0.355  H11B A1H6Z 21 
A1H6Z H11A H12 H 0 0 N N N N N N 0.951 -26.736 42.361 -5.027 -0.858 0.729  H11A A1H6Z 22 
A1H6Z OXT  O2  O 0 1 N Y N N Y Y ?     ?       ?      3.690  -1.389 0.115  O1   A1H6Z 23 
A1H6Z HXT  HXT H 0 1 N Y N N Y Y ?     ?       ?      4.632  -1.473 -0.085 H1   A1H6Z 24 
# 
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 
A1H6Z N   CA   SING N N 1  
A1H6Z CA  CB   SING N N 2  
A1H6Z CB  C7   SING N N 3  
A1H6Z C7  C8   DOUB Y N 4  
A1H6Z C8  N9   SING Y N 5  
A1H6Z N9  C10  DOUB Y N 6  
A1H6Z C10 N11  SING N N 7  
A1H6Z C10 C12  SING Y N 8  
A1H6Z C12 C13  DOUB Y N 9  
A1H6Z CA  C    SING N N 10 
A1H6Z C   O    DOUB N N 11 
A1H6Z C13 C7   SING Y N 12 
A1H6Z C13 H13  SING N N 13 
A1H6Z C12 H12  SING N N 14 
A1H6Z C8  H8   SING N N 15 
A1H6Z N   H    SING N N 16 
A1H6Z N   H2   SING N N 17 
A1H6Z CA  HA   SING N N 18 
A1H6Z CB  HB2  SING N N 19 
A1H6Z CB  HB3  SING N N 20 
A1H6Z N11 H11B SING N N 21 
A1H6Z N11 H11A SING N N 22 
A1H6Z C   OXT  SING N N 23 
A1H6Z OXT HXT  SING N N 24 
# 
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 
A1H6Z InChI            InChI                1.06  "InChI=1S/C8H11N3O2/c9-6(8(12)13)3-5-1-2-7(10)11-4-5/h1-2,4,6H,3,9H2,(H2,10,11)(H,12,13)/t6-/m0/s1" 
A1H6Z InChIKey         InChI                1.06  QYSLVOCACBAADU-LURJTMIESA-N                                                                         
A1H6Z SMILES_CANONICAL CACTVS               3.385 "N[C@@H](Cc1ccc(N)nc1)C(O)=O"                                                                       
A1H6Z SMILES           CACTVS               3.385 "N[CH](Cc1ccc(N)nc1)C(O)=O"                                                                         
A1H6Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1C[C@@H](C(=O)O)N)N"                                                                       
A1H6Z SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1CC(C(=O)O)N)N"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H6Z 
_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-(6-azanylpyridin-3-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 
A1H6Z "Create component"    2024-03-27 PDBE 
A1H6Z "Modify backbone"     2024-09-06 PDBE 
A1H6Z "Modify linking type" 2024-09-06 PDBE 
A1H6Z "Modify PCM"          2024-09-27 PDBE 
A1H6Z "Initial release"     2025-02-26 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H6Z 
_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      ? 
# 
