data_A1L6Y
# 
_chem_comp.id                                    A1L6Y 
_chem_comp.name                                  "(2S)-5-[bis(azanyl)methylideneamino]-2-[2-(2,2-diphenylethoxy)ethanoylamino]pentanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H28 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SB290157 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-17 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        412.482 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L6Y 
_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        9KVP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1L6Y C4  C1  C 0 1 Y N N N N N 132.998 104.009 82.893 -4.506 -1.685 0.162  C4  A1L6Y 1  
A1L6Y C5  C2  C 0 1 Y N N N N N 133.385 102.763 82.426 -5.049 -2.570 1.075  C5  A1L6Y 2  
A1L6Y C6  C3  C 0 1 Y N N N N N 134.045 101.872 83.252 -6.013 -3.476 0.671  C6  A1L6Y 3  
A1L6Y C7  C4  C 0 1 N N N N N N 132.341 105.028 81.970 -3.451 -0.703 0.601  C7  A1L6Y 4  
A1L6Y C8  C5  C 0 1 N N N N N N 130.885 105.339 82.264 -2.199 -0.881 -0.260 C8  A1L6Y 5  
A1L6Y C10 C6  C 0 1 N N N N N N 129.463 105.842 84.125 0.061  -0.121 -0.508 C10 A1L6Y 6  
A1L6Y C15 C7  C 0 1 N N N N N N 127.614 107.305 80.305 4.714  1.298  -0.187 C15 A1L6Y 7  
A1L6Y C17 C8  C 0 1 N N N N N N 127.596 108.332 78.023 6.352  -0.555 0.169  C17 A1L6Y 8  
A1L6Y C22 C9  C 0 1 N N N N N N 126.500 105.036 80.422 3.122  3.183  -0.431 C22 A1L6Y 9  
A1L6Y C26 C10 C 0 1 Y N N N N N 132.984 107.369 82.713 -4.242 1.470  1.559  C26 A1L6Y 10 
A1L6Y C28 C11 C 0 1 Y N N N N N 134.919 108.473 81.847 -4.942 3.275  0.149  C28 A1L6Y 11 
A1L6Y C1  C12 C 0 1 Y N N N N N 134.326 102.212 84.550 -6.434 -3.496 -0.645 C1  A1L6Y 12 
A1L6Y C2  C13 C 0 1 Y N N N N N 133.949 103.440 85.028 -5.892 -2.610 -1.558 C2  A1L6Y 13 
A1L6Y C3  C14 C 0 1 Y N N N N N 133.289 104.335 84.208 -4.928 -1.706 -1.154 C3  A1L6Y 14 
A1L6Y O9  O1  O 0 1 N N N N N N 130.778 105.653 83.633 -1.160 -0.032 0.230  O9  A1L6Y 15 
A1L6Y C11 C15 C 0 1 N N N N N N 128.496 106.500 83.173 1.081  0.811  0.092  C11 A1L6Y 16 
A1L6Y O12 O2  O 0 1 N N N N N N 128.127 107.648 83.363 0.791  1.486  1.057  O12 A1L6Y 17 
A1L6Y N13 N1  N 0 1 N N N N N N 128.053 105.757 82.163 2.315  0.895  -0.443 N13 A1L6Y 18 
A1L6Y C14 C16 C 0 1 N N S N N N 127.055 106.224 81.221 3.307  1.801  0.141  C14 A1L6Y 19 
A1L6Y C16 C17 C 0 1 N N N N N N 127.139 107.194 78.872 4.945  -0.051 0.498  C16 A1L6Y 20 
A1L6Y N18 N2  N 0 1 N N N N N N 126.664 109.443 78.154 6.574  -1.846 0.825  N18 A1L6Y 21 
A1L6Y C19 C18 C 0 1 N N N N N N 126.863 110.544 77.555 6.738  -2.922 0.108  C19 A1L6Y 22 
A1L6Y N20 N3  N 0 1 N N N N N N 125.838 111.197 77.025 6.557  -2.874 -1.254 N20 A1L6Y 23 
A1L6Y N21 N4  N 0 1 N N N N N N 128.071 111.097 77.467 7.092  -4.104 0.713  N21 A1L6Y 24 
A1L6Y O23 O3  O 0 1 N N N N N N 127.172 103.985 80.417 3.925  4.185  -0.038 O23 A1L6Y 25 
A1L6Y O24 O4  O 0 1 N N N N N N 125.398 105.198 79.853 2.251  3.390  -1.243 O24 A1L6Y 26 
A1L6Y C25 C19 C 0 1 Y N N N N N 133.199 106.282 81.877 -3.975 0.701  0.442  C25 A1L6Y 27 
A1L6Y C27 C20 C 0 1 Y N N N N N 133.840 108.457 82.696 -4.728 2.756  1.413  C27 A1L6Y 28 
A1L6Y C29 C21 C 0 1 Y N N N N N 135.145 107.404 81.011 -4.669 2.508  -0.968 C29 A1L6Y 29 
A1L6Y C30 C22 C 0 1 Y N N N N N 134.291 106.316 81.022 -4.189 1.220  -0.822 C30 A1L6Y 30 
A1L6Y H1  H1  H 0 1 N N N N N N 133.169 102.485 81.405 -4.720 -2.555 2.103  H1  A1L6Y 31 
A1L6Y H2  H2  H 0 1 N N N N N N 134.340 100.905 82.873 -6.436 -4.168 1.384  H2  A1L6Y 32 
A1L6Y H3  H3  H 0 1 N N N N N N 132.357 104.578 80.966 -3.201 -0.881 1.647  H3  A1L6Y 33 
A1L6Y H4  H4  H 0 1 N N N N N N 130.556 106.195 81.657 -1.872 -1.919 -0.215 H4  A1L6Y 34 
A1L6Y H5  H5  H 0 1 N N N N N N 130.261 104.463 82.031 -2.428 -0.617 -1.293 H5  A1L6Y 35 
A1L6Y H6  H6  H 0 1 N N N N N N 129.527 106.467 85.028 0.435  -1.144 -0.468 H6  A1L6Y 36 
A1L6Y H7  H7  H 0 1 N N N N N N 129.057 104.855 84.391 -0.121 0.158  -1.546 H7  A1L6Y 37 
A1L6Y H8  H8  H 0 1 N N N N N N 128.712 107.234 80.313 4.815  1.179  -1.266 H8  A1L6Y 38 
A1L6Y H9  H9  H 0 1 N N N N N N 127.307 108.286 80.698 5.450  2.017  0.170  H9  A1L6Y 39 
A1L6Y H10 H10 H 0 1 N N N N N N 127.638 108.011 76.972 6.453  -0.673 -0.909 H10 A1L6Y 40 
A1L6Y H11 H11 H 0 1 N N N N N N 128.597 108.653 78.348 7.088  0.165  0.527  H11 A1L6Y 41 
A1L6Y H12 H12 H 0 1 N N N N N N 132.139 107.366 83.385 -4.075 1.065  2.546  H12 A1L6Y 42 
A1L6Y H13 H13 H 0 1 N N N N N N 135.587 109.321 81.836 -5.321 4.280  0.035  H13 A1L6Y 43 
A1L6Y H14 H14 H 0 1 N N N N N N 134.842 101.515 85.193 -7.186 -4.203 -0.961 H14 A1L6Y 44 
A1L6Y H15 H15 H 0 1 N N N N N N 134.169 103.709 86.050 -6.221 -2.626 -2.586 H15 A1L6Y 45 
A1L6Y H16 H16 H 0 1 N N N N N N 132.997 105.299 84.596 -4.504 -1.014 -1.867 H16 A1L6Y 46 
A1L6Y H17 H17 H 0 1 N N N N N N 128.425 104.836 82.048 2.546  0.355  -1.215 H17 A1L6Y 47 
A1L6Y H18 H18 H 0 1 N N N N N N 126.219 106.664 81.785 3.176  1.835  1.222  H18 A1L6Y 48 
A1L6Y H19 H19 H 0 1 N N N N N N 126.039 107.171 78.867 4.844  0.067  1.576  H19 A1L6Y 49 
A1L6Y H20 H20 H 0 1 N N N N N N 127.527 106.258 78.444 4.209  -0.771 0.140  H20 A1L6Y 50 
A1L6Y H22 H22 H 0 1 N N N N N N 124.914 110.822 77.098 6.200  -2.072 -1.668 H22 A1L6Y 51 
A1L6Y H23 H23 H 0 1 N N N N N N 125.989 112.065 76.552 6.786  -3.641 -1.801 H23 A1L6Y 52 
A1L6Y H24 H24 H 0 1 N N N N N N 128.860 110.643 77.881 7.219  -4.138 1.674  H24 A1L6Y 53 
A1L6Y H25 H25 H 0 1 N N N N N N 128.189 111.966 76.987 7.214  -4.905 0.179  H25 A1L6Y 54 
A1L6Y H26 H26 H 0 1 N N N N N N 126.718 103.321 79.912 3.768  5.054  -0.433 H26 A1L6Y 55 
A1L6Y H27 H27 H 0 1 N N N N N N 133.659 109.295 83.352 -4.941 3.355  2.286  H27 A1L6Y 56 
A1L6Y H28 H28 H 0 1 N N N N N N 135.993 107.414 80.343 -4.836 2.913  -1.955 H28 A1L6Y 57 
A1L6Y H29 H29 H 0 1 N N N N N N 134.476 105.484 80.358 -3.976 0.621  -1.695 H29 A1L6Y 58 
# 
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 
A1L6Y N20 C19 SING N N 1  
A1L6Y N21 C19 SING N N 2  
A1L6Y C19 N18 DOUB N N 3  
A1L6Y C17 N18 SING N N 4  
A1L6Y C17 C16 SING N N 5  
A1L6Y C16 C15 SING N N 6  
A1L6Y O24 C22 DOUB N N 7  
A1L6Y C15 C14 SING N N 8  
A1L6Y O23 C22 SING N N 9  
A1L6Y C22 C14 SING N N 10 
A1L6Y C29 C30 DOUB Y N 11 
A1L6Y C29 C28 SING Y N 12 
A1L6Y C30 C25 SING Y N 13 
A1L6Y C14 N13 SING N N 14 
A1L6Y C28 C27 DOUB Y N 15 
A1L6Y C25 C7  SING N N 16 
A1L6Y C25 C26 DOUB Y N 17 
A1L6Y C7  C8  SING N N 18 
A1L6Y C7  C4  SING N N 19 
A1L6Y N13 C11 SING N N 20 
A1L6Y C8  O9  SING N N 21 
A1L6Y C5  C4  DOUB Y N 22 
A1L6Y C5  C6  SING Y N 23 
A1L6Y C27 C26 SING Y N 24 
A1L6Y C4  C3  SING Y N 25 
A1L6Y C11 O12 DOUB N N 26 
A1L6Y C11 C10 SING N N 27 
A1L6Y C6  C1  DOUB Y N 28 
A1L6Y O9  C10 SING N N 29 
A1L6Y C3  C2  DOUB Y N 30 
A1L6Y C1  C2  SING Y N 31 
A1L6Y C5  H1  SING N N 32 
A1L6Y C6  H2  SING N N 33 
A1L6Y C7  H3  SING N N 34 
A1L6Y C8  H4  SING N N 35 
A1L6Y C8  H5  SING N N 36 
A1L6Y C10 H6  SING N N 37 
A1L6Y C10 H7  SING N N 38 
A1L6Y C15 H8  SING N N 39 
A1L6Y C15 H9  SING N N 40 
A1L6Y C17 H10 SING N N 41 
A1L6Y C17 H11 SING N N 42 
A1L6Y C26 H12 SING N N 43 
A1L6Y C28 H13 SING N N 44 
A1L6Y C1  H14 SING N N 45 
A1L6Y C2  H15 SING N N 46 
A1L6Y C3  H16 SING N N 47 
A1L6Y N13 H17 SING N N 48 
A1L6Y C14 H18 SING N N 49 
A1L6Y C16 H19 SING N N 50 
A1L6Y C16 H20 SING N N 51 
A1L6Y N20 H22 SING N N 52 
A1L6Y N20 H23 SING N N 53 
A1L6Y N21 H24 SING N N 54 
A1L6Y N21 H25 SING N N 55 
A1L6Y O23 H26 SING N N 56 
A1L6Y C27 H27 SING N N 57 
A1L6Y C29 H28 SING N N 58 
A1L6Y C30 H29 SING N N 59 
# 
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 
A1L6Y InChI            InChI                1.06  "InChI=1S/C22H28N4O4/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1" 
A1L6Y InChIKey         InChI                1.06  RRKKJYBCPXAJAO-IBGZPJMESA-N                                                                                                                                                         
A1L6Y SMILES_CANONICAL CACTVS               3.385 "NC(N)=NCCC[C@H](NC(=O)COCC(c1ccccc1)c2ccccc2)C(O)=O"                                                                                                                               
A1L6Y SMILES           CACTVS               3.385 "NC(N)=NCCC[CH](NC(=O)COCC(c1ccccc1)c2ccccc2)C(O)=O"                                                                                                                                
A1L6Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(COCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2ccccc2"                                                                                                                            
A1L6Y SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(COCC(=O)NC(CCCN=C(N)N)C(=O)O)c2ccccc2"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1L6Y 
_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})-5-[bis(azanyl)methylideneamino]-2-[2-(2,2-diphenylethoxy)ethanoylamino]pentanoic 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 
A1L6Y "Create component" 2024-12-17 PDBJ 
A1L6Y "Initial release"  2025-11-26 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L6Y 
_pdbx_chem_comp_synonyms.name         SB290157 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
