data_A1L2U
# 
_chem_comp.id                                    A1L2U 
_chem_comp.name                                  "1-(6-azanylhexanoyl)pyrrolidine-2-carboxylic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H20 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               PRO 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-09 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        228.288 
_chem_comp.one_letter_code                       P 
_chem_comp.three_letter_code                     A1L2U 
_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        9IM7 
_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 
A1L2U C01 C1  C 0 1 N N N N N N -5.612  18.112 -16.239 1.816  1.913  -0.497 C01 A1L2U 1  
A1L2U C03 C2  C 0 1 N N R N N N -6.556  17.411 -14.388 2.914  0.047  0.522  C03 A1L2U 2  
A1L2U C04 C3  C 0 1 N N N N N N -7.311  16.654 -13.217 3.156  -1.247 -0.211 C04 A1L2U 3  
A1L2U C56 C4  C 0 1 N N N N N N -5.065  18.872 -15.190 3.178  2.408  0.053  C56 A1L2U 4  
A1L2U C57 C5  C 0 1 N N N N N N -5.673  18.393 -14.018 3.984  1.084  0.123  C57 A1L2U 5  
A1L2U C58 C6  C 0 1 N N N N N N -7.207  16.286 -16.615 0.413  0.006  0.339  C58 A1L2U 6  
A1L2U C59 C7  C 0 1 N N N N N N -8.182  15.337 -16.052 -0.854 0.692  -0.106 C59 A1L2U 7  
A1L2U C60 C8  C 0 1 N N N N N N -9.542  16.137 -15.987 -2.057 -0.190 0.236  C60 A1L2U 8  
A1L2U C61 C9  C 0 1 N N N N N N -10.412 15.966 -17.276 -3.343 0.506  -0.215 C61 A1L2U 9  
A1L2U C62 C10 C 0 1 N N N N N N -11.940 16.305 -16.995 -4.546 -0.375 0.126  C62 A1L2U 10 
A1L2U C63 C11 C 0 1 N N N N N N -12.090 17.681 -16.275 -5.832 0.321  -0.325 C63 A1L2U 11 
A1L2U N02 N1  N 0 1 N N N N N N -6.464  17.252 -15.751 1.606  0.601  0.139  N02 A1L2U 12 
A1L2U N64 N2  N 0 1 N N N N N N -12.723 18.632 -17.209 -6.987 -0.525 0.003  N64 A1L2U 13 
A1L2U O55 O1  O 0 1 N N N N N N -6.719  15.694 -12.826 2.319  -1.679 -0.967 O55 A1L2U 14 
A1L2U O67 O2  O 0 1 N N N N N N -7.042  16.317 -17.777 0.359  -1.080 0.876  O67 A1L2U 15 
A1L2U H1  H1  H 0 1 N N N N N N -4.807  17.575 -16.762 1.021  2.603  -0.216 H1  A1L2U 16 
A1L2U H4  H4  H 0 1 N N N N N N -3.975  18.731 -15.142 3.644  3.114  -0.634 H4  A1L2U 17 
A1L2U H5  H5  H 0 1 N N N N N N -4.911  17.979 -13.341 4.763  1.147  0.884  H5  A1L2U 18 
A1L2U H6  H6  H 0 1 N N N N N N -8.283  14.455 -16.702 -0.947 1.649  0.406  H6  A1L2U 19 
A1L2U H7  H7  H 0 1 N N N N N N -7.873  15.017 -15.046 -0.818 0.857  -1.182 H7  A1L2U 20 
A1L2U H8  H8  H 0 1 N N N N N N -9.315  17.205 -15.856 -1.963 -1.147 -0.276 H8  A1L2U 21 
A1L2U H9  H9  H 0 1 N N N N N N -10.120 15.777 -15.123 -2.092 -0.355 1.313  H9  A1L2U 22 
A1L2U H10 H10 H 0 1 N N N N N N -10.335 14.925 -17.624 -3.437 1.464  0.297  H10 A1L2U 23 
A1L2U H11 H11 H 0 1 N N N N N N -10.033 16.643 -18.056 -3.308 0.672  -1.292 H11 A1L2U 24 
A1L2U H12 H12 H 0 1 N N N N N N -12.482 16.340 -17.952 -4.452 -1.333 -0.386 H12 A1L2U 25 
A1L2U H13 H13 H 0 1 N N N N N N -12.371 15.518 -16.358 -4.581 -0.541 1.203  H13 A1L2U 26 
A1L2U H14 H14 H 0 1 N N N N N N -11.099 18.055 -15.980 -5.926 1.278  0.187  H14 A1L2U 27 
A1L2U H15 H15 H 0 1 N N N N N N -12.719 17.565 -15.380 -5.797 0.486  -1.402 H15 A1L2U 28 
A1L2U H16 H16 H 0 1 N N N N N N -12.826 19.520 -16.762 -7.005 -0.747 0.987  H16 A1L2U 29 
A1L2U OXT OXT O 0 1 N Y N N N N -8.517  17.029 -12.529 4.302  -1.921 -0.022 OXT A1L2U 30 
A1L2U H20 H20 H 0 1 N N N N N N -6.127  18.779 -16.946 1.862  1.806  -1.581 H20 A1L2U 31 
A1L2U H21 H21 H 0 1 N N N N N N -7.376  18.136 -14.491 2.946  -0.124 1.598  H21 A1L2U 32 
A1L2U H2  H2  H 0 1 N N N N N N -5.291  19.939 -15.331 3.062  2.848  1.044  H2  A1L2U 33 
A1L2U H3  H3  H 0 1 N N N N N N -6.209  19.209 -13.511 4.413  0.842  -0.850 H3  A1L2U 34 
A1L2U HXT HXT H 0 1 N Y N N N N -8.679  16.420 -11.818 4.412  -2.746 -0.514 HXT A1L2U 35 
A1L2U H17 H17 H 0 1 N N N N N N -12.149 18.733 -18.022 -7.849 -0.087 -0.285 H17 A1L2U 36 
# 
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 
A1L2U O67 C58 DOUB N N 1  
A1L2U C61 C62 SING N N 2  
A1L2U C61 C60 SING N N 3  
A1L2U N64 C63 SING N N 4  
A1L2U C62 C63 SING N N 5  
A1L2U C58 C59 SING N N 6  
A1L2U C58 N02 SING N N 7  
A1L2U C01 N02 SING N N 8  
A1L2U C01 C56 SING N N 9  
A1L2U C59 C60 SING N N 10 
A1L2U N02 C03 SING N N 11 
A1L2U C56 C57 SING N N 12 
A1L2U C03 C57 SING N N 13 
A1L2U C03 C04 SING N N 14 
A1L2U C04 O55 DOUB N N 15 
A1L2U C01 H1  SING N N 16 
A1L2U C56 H4  SING N N 17 
A1L2U C57 H5  SING N N 18 
A1L2U C59 H6  SING N N 19 
A1L2U C59 H7  SING N N 20 
A1L2U C60 H8  SING N N 21 
A1L2U C60 H9  SING N N 22 
A1L2U C61 H10 SING N N 23 
A1L2U C61 H11 SING N N 24 
A1L2U C62 H12 SING N N 25 
A1L2U C62 H13 SING N N 26 
A1L2U C63 H14 SING N N 27 
A1L2U C63 H15 SING N N 28 
A1L2U N64 H16 SING N N 29 
A1L2U C04 OXT SING N N 30 
A1L2U C01 H20 SING N N 31 
A1L2U C03 H21 SING N N 32 
A1L2U C56 H2  SING N N 33 
A1L2U C57 H3  SING N N 34 
A1L2U OXT HXT SING N N 35 
A1L2U N64 H17 SING N N 36 
# 
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 
A1L2U InChI            InChI                1.06  "InChI=1S/C11H20N2O3/c12-7-3-1-2-6-10(14)13-8-4-5-9(13)11(15)16/h9H,1-8,12H2,(H,15,16)/t9-/m1/s1" 
A1L2U InChIKey         InChI                1.06  QNBNDBVJPAQODD-SECBINFHSA-N                                                                       
A1L2U SMILES_CANONICAL CACTVS               3.385 "NCCCCCC(=O)N1CCC[C@@H]1C(O)=O"                                                                   
A1L2U SMILES           CACTVS               3.385 "NCCCCCC(=O)N1CCC[CH]1C(O)=O"                                                                     
A1L2U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CC(N(C1)C(=O)CCCCCN)C(=O)O"                                                                    
A1L2U SMILES           "OpenEye OEToolkits" 2.0.7 "C1CC(N(C1)C(=O)CCCCCN)C(=O)O"                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1L2U 
_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        "1-(6-azanylhexanoyl)pyrrolidine-2-carboxylic 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 
A1L2U "Create component"   2024-07-09 PDBJ 
A1L2U "Modify coordinates" 2025-10-27 PDBJ 
A1L2U "Initial release"    2025-11-05 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1L2U 
_pdbx_chem_comp_pcm.modified_residue_id                PRO 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_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      ? 
# 
