data_A1L22
# 
_chem_comp.id                                    A1L22 
_chem_comp.name                                  "(2~{S})-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 N11 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-18 
_chem_comp.pdbx_modified_date                    2024-12-27 
_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                        457.403 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L22 
_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        9ISC 
_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 
A1L22 C10 C1  C 0 1 Y N N N N N -2.683  -60.668 8.988  -1.387 -1.280 -1.528 C10 A1L22 1  
A1L22 C13 C2  C 0 1 Y N N N N N -2.856  -61.494 10.103 -0.750 -2.448 -1.936 C13 A1L22 2  
A1L22 C15 C3  C 0 1 Y N N N N N -0.647  -60.909 10.852 1.275  -1.702 -0.882 C15 A1L22 3  
A1L22 C17 C4  C 0 1 Y N N N N N -1.498  -59.962 8.816  -0.690 -0.324 -0.796 C17 A1L22 4  
A1L22 C21 C5  C 0 1 N N S N N N 2.691   -59.890 12.633 4.776  -1.224 0.512  C21 A1L22 5  
A1L22 C22 C6  C 0 1 N N N N N N 3.152   -58.438 12.658 4.863  -2.044 1.773  C22 A1L22 6  
A1L22 C26 C7  C 0 1 N N N N N N 3.765   -62.145 12.076 5.489  0.905  -0.584 C26 A1L22 7  
A1L22 C02 C8  C 0 1 N N N N N N -8.690  -63.782 5.783  -7.403 1.385  1.491  C02 A1L22 8  
A1L22 C04 C9  C 0 1 N N N N N N -6.614  -62.939 5.302  -6.481 1.383  -0.630 C04 A1L22 9  
A1L22 C05 C10 C 0 1 N N N N N N -6.775  -62.003 6.339  -5.722 0.262  -0.314 C05 A1L22 10 
A1L22 C06 C11 C 0 1 N N N N N N -7.940  -62.017 7.081  -5.839 -0.289 0.970  C06 A1L22 11 
A1L22 C08 C12 C 0 1 N N N N N N -4.762  -61.426 7.686  -3.538 -0.432 -0.990 C08 A1L22 12 
A1L22 C14 C13 C 0 1 Y N N N N N -1.830  -61.622 11.033 0.572  -2.661 -1.617 C14 A1L22 13 
A1L22 C16 C14 C 0 1 Y N N N N N -0.472  -60.092 9.741  0.633  -0.530 -0.473 C16 A1L22 14 
A1L22 C18 C15 C 0 1 N N N N N N 0.500   -61.018 11.849 2.693  -1.927 -0.538 C18 A1L22 15 
A1L22 C23 C16 C 0 1 N N N N N N 3.842   -60.629 11.985 5.467  0.123  0.731  C23 A1L22 16 
A1L22 C27 C17 C 0 1 Y N N N N N 4.628   -62.678 10.937 6.170  2.232  -0.368 C27 A1L22 17 
A1L22 N01 N1  N 0 1 N N N N N N -8.868  -62.913 6.756  -6.682 0.287  1.851  N01 A1L22 18 
A1L22 N03 N2  N 0 1 N N N N N N -7.573  -63.821 5.049  -7.300 1.909  0.289  N03 A1L22 19 
A1L22 N07 N3  N 0 1 N N N N N N -5.747  -61.023 6.688  -4.852 -0.309 -1.266 N07 A1L22 20 
A1L22 N09 N4  N 0 1 N N N N N N -3.735  -60.480 8.020  -2.724 -1.065 -1.857 N09 A1L22 21 
A1L22 N11 N5  N 0 1 N N N N N N -5.386  -62.938 4.539  -6.390 1.952  -1.887 N11 A1L22 22 
A1L22 N20 N6  N 0 1 N N N N N N 1.513   -59.972 11.798 3.369  -1.001 0.171  N20 A1L22 23 
A1L22 N28 N7  N 0 1 Y N N N N N 4.955   -63.980 10.670 7.222  2.716  -1.054 N28 A1L22 24 
A1L22 N29 N8  N 0 1 Y N N N N N 5.738   -64.000 9.573  7.495  3.876  -0.561 N29 A1L22 25 
A1L22 N30 N9  N 0 1 Y N N N N N 5.891   -62.754 9.171  6.667  4.128  0.391  N30 A1L22 26 
A1L22 N31 N10 N 0 1 Y N N N N N 5.222   -61.905 9.989  5.849  3.141  0.520  N31 A1L22 27 
A1L22 N33 N11 N 0 1 N N N N N N -9.774  -64.708 5.537  -8.258 1.953  2.400  N33 A1L22 28 
A1L22 O12 O1  O 0 1 N N N N N N -4.793  -62.509 8.181  -3.088 0.029  0.041  O12 A1L22 29 
A1L22 O19 O2  O 0 1 N N N N N N 0.551   -61.919 12.617 3.250  -2.947 -0.894 O19 A1L22 30 
A1L22 O24 O3  O 0 1 N N N N N N 3.955   -58.056 13.566 6.063  -2.374 2.278  O24 A1L22 31 
A1L22 O25 O4  O 0 1 N N N N N N 2.743   -57.632 11.770 3.854  -2.405 2.330  O25 A1L22 32 
A1L22 O32 O5  O 0 1 N N N N N N -8.069  -61.218 7.967  -5.188 -1.274 1.285  O32 A1L22 33 
A1L22 H1  H1  H 0 1 N N N N N N -3.783  -62.031 10.241 -1.293 -3.188 -2.504 H1  A1L22 34 
A1L22 H2  H2  H 0 1 N N N N N N -1.376  -59.312 7.962  -1.187 0.582  -0.480 H2  A1L22 35 
A1L22 H3  H3  H 0 1 N N N N N N 2.504   -60.262 13.651 5.267  -1.757 -0.302 H3  A1L22 36 
A1L22 H4  H4  H 0 1 N N N N N N 2.725   -62.483 11.958 6.034  0.335  -1.337 H4  A1L22 37 
A1L22 H5  H5  H 0 1 N N N N N N 4.155   -62.490 13.045 4.467  1.072  -0.924 H5  A1L22 38 
A1L22 H7  H7  H 0 1 N N N N N N -1.949  -62.269 11.889 1.066  -3.568 -1.933 H7  A1L22 39 
A1L22 H8  H8  H 0 1 N N N N N N 0.458   -59.561 9.599  1.173  0.213  0.095  H8  A1L22 40 
A1L22 H9  H9  H 0 1 N N N N N N 4.773   -60.305 12.472 4.923  0.693  1.484  H9  A1L22 41 
A1L22 H10 H10 H 0 1 N N N N N N 3.869   -60.352 10.921 6.490  -0.044 1.071  H10 A1L22 42 
A1L22 H11 H11 H 0 1 N N N N N N -5.720  -60.119 6.262  -5.199 -0.614 -2.119 H11 A1L22 43 
A1L22 H12 H12 H 0 1 N N N N N N -3.751  -59.606 7.534  -3.068 -1.372 -2.711 H12 A1L22 44 
A1L22 H13 H13 H 0 1 N N N N N N -5.417  -63.667 3.856  -5.795 1.569  -2.551 H13 A1L22 45 
A1L22 H14 H14 H 0 1 N N N N N N -5.279  -62.056 4.080  -6.921 2.734  -2.105 H14 A1L22 46 
A1L22 H15 H15 H 0 1 N N N N N N 1.382   -59.245 11.124 2.924  -0.187 0.455  H15 A1L22 47 
A1L22 H16 H16 H 0 1 N N N N N N 4.664   -64.778 11.197 7.687  2.276  -1.783 H16 A1L22 48 
A1L22 H17 H17 H 0 1 N N N N N N -9.694  -65.390 4.810  -8.345 1.572  3.288  H17 A1L22 49 
A1L22 H18 H18 H 0 1 N N N N N N -10.603 -64.667 6.094  -8.777 2.735  2.154  H18 A1L22 50 
A1L22 H19 H19 H 0 1 N N N N N N 4.157   -57.136 13.444 6.068  -2.901 3.089  H19 A1L22 51 
A1L22 H6  H6  H 0 1 N N N N N N -9.728  -62.927 7.267  -6.775 -0.081 2.744  H6  A1L22 52 
# 
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 
A1L22 N11 C04 SING N N 1  
A1L22 N03 C04 SING N N 2  
A1L22 N03 C02 DOUB N N 3  
A1L22 C04 C05 DOUB N N 4  
A1L22 N33 C02 SING N N 5  
A1L22 C02 N01 SING N N 6  
A1L22 C05 N07 SING N N 7  
A1L22 C05 C06 SING N N 8  
A1L22 N07 C08 SING N N 9  
A1L22 N01 C06 SING N N 10 
A1L22 C06 O32 DOUB N N 11 
A1L22 C08 N09 SING N N 12 
A1L22 C08 O12 DOUB N N 13 
A1L22 N09 C10 SING N N 14 
A1L22 C17 C10 DOUB Y N 15 
A1L22 C17 C16 SING Y N 16 
A1L22 C10 C13 SING Y N 17 
A1L22 N30 N29 DOUB Y N 18 
A1L22 N30 N31 SING Y N 19 
A1L22 N29 N28 SING Y N 20 
A1L22 C16 C15 DOUB Y N 21 
A1L22 N31 C27 DOUB Y N 22 
A1L22 C13 C14 DOUB Y N 23 
A1L22 N28 C27 SING Y N 24 
A1L22 C15 C14 SING Y N 25 
A1L22 C15 C18 SING N N 26 
A1L22 C27 C26 SING N N 27 
A1L22 O25 C22 DOUB N N 28 
A1L22 N20 C18 SING N N 29 
A1L22 N20 C21 SING N N 30 
A1L22 C18 O19 DOUB N N 31 
A1L22 C23 C26 SING N N 32 
A1L22 C23 C21 SING N N 33 
A1L22 C21 C22 SING N N 34 
A1L22 C22 O24 SING N N 35 
A1L22 C13 H1  SING N N 36 
A1L22 C17 H2  SING N N 37 
A1L22 C21 H3  SING N N 38 
A1L22 C26 H4  SING N N 39 
A1L22 C26 H5  SING N N 40 
A1L22 C14 H7  SING N N 41 
A1L22 C16 H8  SING N N 42 
A1L22 C23 H9  SING N N 43 
A1L22 C23 H10 SING N N 44 
A1L22 N07 H11 SING N N 45 
A1L22 N09 H12 SING N N 46 
A1L22 N11 H13 SING N N 47 
A1L22 N11 H14 SING N N 48 
A1L22 N20 H15 SING N N 49 
A1L22 N28 H16 SING N N 50 
A1L22 N33 H17 SING N N 51 
A1L22 N33 H18 SING N N 52 
A1L22 O24 H19 SING N N 53 
A1L22 N01 H6  SING N N 54 
# 
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 
A1L22 InChI            InChI                1.06  "InChI=1S/C17H19N11O5/c18-12-11(14(30)24-16(19)23-12)22-17(33)20-8-3-1-7(2-4-8)13(29)21-9(15(31)32)5-6-10-25-27-28-26-10/h1-4,9H,5-6H2,(H,21,29)(H,31,32)(H2,20,22,33)(H,25,26,27,28)(H5,18,19,23,24,30)/t9-/m0/s1" 
A1L22 InChIKey         InChI                1.06  DYAJTEFYYZBPLF-VIFPVBQESA-N                                                                                                                                                                                         
A1L22 SMILES_CANONICAL CACTVS               3.385 "NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(=O)N[C@@H](CCc3[nH]nnn3)C(O)=O)C(=O)N1)N"                                                                                                                                             
A1L22 SMILES           CACTVS               3.385 "NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(=O)N[CH](CCc3[nH]nnn3)C(O)=O)C(=O)N1)N"                                                                                                                                               
A1L22 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)N[C@@H](CCc2[nH]nnn2)C(=O)O)NC(=O)NC3=C(N=C(NC3=O)N)N"                                                                                                                                               
A1L22 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)NC(CCc2[nH]nnn2)C(=O)O)NC(=O)NC3=C(N=C(NC3=O)N)N"                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1L22 
_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-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic 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 
A1L22 "Create component"   2024-07-18 PDBJ 
A1L22 "Modify coordinates" 2024-07-22 PDBJ 
A1L22 "Initial release"    2025-01-01 RCSB 
# 
