data_A1L23
# 
_chem_comp.id                                    A1L23 
_chem_comp.name                                  "(2~{S})-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-5-yl]carbamoylamino]-3-chloranyl-phenyl]carbonylamino]pentanedioic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H18 Cl N7 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-23 
_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                        467.821 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L23 
_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        9IT3 
_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 
A1L23 C10  C1  C  0 1 Y N N N N N 51.189 -32.715 17.760 -0.859 0.676  -0.817 C10  A1L23 1  
A1L23 C13  C2  C  0 1 Y N N N N N 51.624 -33.245 18.963 -0.703 1.306  0.413  C13  A1L23 2  
A1L23 C15  C3  C  0 1 Y N N N N N 52.420 -31.074 19.619 1.667  0.936  0.294  C15  A1L23 3  
A1L23 C17  C4  C  0 1 Y N N N N N 51.354 -31.377 17.506 0.251  0.175  -1.491 C17  A1L23 4  
A1L23 C21  C5  C  0 1 N N S N N N 53.321 -27.735 21.455 5.423  0.729  0.823  C21  A1L23 5  
A1L23 C22  C6  C  0 1 N N N N N N 52.218 -26.696 21.595 5.992  2.077  0.464  C22  A1L23 6  
A1L23 C26  C7  C  0 1 N N N N N N 55.754 -27.828 20.637 5.826  -1.736 0.749  C26  A1L23 7  
A1L23 C02  C8  C  0 1 N N N N N N 50.913 -39.531 14.617 -7.642 -0.697 1.309  C02  A1L23 8  
A1L23 C04  C9  C  0 1 N N N N N N 51.236 -37.329 14.145 -6.653 0.633  -0.303 C04  A1L23 9  
A1L23 C05  C10 C  0 1 N N N N N N 50.396 -36.989 15.205 -5.513 -0.162 -0.279 C05  A1L23 10 
A1L23 C06  C11 C  0 1 N N N N N N 49.810 -37.992 15.961 -5.478 -1.262 0.591  C06  A1L23 11 
A1L23 C08  C12 C  0 1 N N N N N N 50.906 -34.913 16.510 -3.200 0.357  -0.573 C08  A1L23 12 
A1L23 C14  C13 C  0 1 Y N N N N N 52.238 -32.421 19.896 0.550  1.437  0.968  C14  A1L23 13 
A1L23 C16  C14 C  0 1 Y N N N N N 51.966 -30.544 18.428 1.508  0.302  -0.942 C16  A1L23 14 
A1L23 C18  C15 C  0 1 N N N N N N 53.078 -30.153 20.642 3.012  1.075  0.886  C18  A1L23 15 
A1L23 C23  C16 C  0 1 N N N N N N 54.500 -26.993 20.836 6.336  -0.372 0.279  C23  A1L23 16 
A1L23 C27  C17 C  0 1 N N N N N N 56.549 -27.271 19.458 6.725  -2.820 0.214  C27  A1L23 17 
A1L23 N01  N1  N  0 1 N N N N N N 50.098 -39.238 15.623 -6.551 -1.507 1.372  N01  A1L23 18 
A1L23 N03  N2  N  0 1 N N N N N N 51.486 -38.600 13.863 -7.685 0.336  0.497  N03  A1L23 19 
A1L23 N07  N3  N  0 1 N N N N N N 50.091 -35.617 15.536 -4.414 0.131  -1.113 N07  A1L23 20 
A1L23 N09  N4  N  0 1 N N N N N N 50.518 -33.551 16.787 -2.131 0.540  -1.373 N09  A1L23 21 
A1L23 N11  N5  N  0 1 N N N N N N 51.820 -36.260 13.373 -6.721 1.725  -1.149 N11  A1L23 22 
A1L23 N20  N6  N  0 1 N N N N N N 52.787 -28.726 20.531 4.088  0.590  0.235  N20  A1L23 23 
A1L23 N31  N7  N  0 1 N N N N N N 51.183 -40.925 14.342 -8.724 -0.968 2.108  N31  A1L23 24 
A1L23 O12  O1  O  0 1 N N N N N N 51.850 -35.423 17.048 -3.070 0.397  0.635  O12  A1L23 25 
A1L23 O19  O2  O  0 1 N N N N N N 53.772 -30.609 21.506 3.149  1.627  1.961  O19  A1L23 26 
A1L23 O24  O3  O  0 1 N N N N N N 51.215 -26.748 20.826 5.349  2.844  -0.214 O24  A1L23 27 
A1L23 O25  O4  O  0 1 N N N N N N 52.306 -25.780 22.448 7.214  2.426  0.896  O25  A1L23 28 
A1L23 O28  O5  O  0 1 N N N N N N 57.806 -27.374 19.433 6.470  -4.106 0.500  O28  A1L23 29 
A1L23 O29  O6  O  0 1 N N N N N N 55.939 -26.711 18.501 7.676  -2.532 -0.473 O29  A1L23 30 
A1L23 O30  O7  O  0 1 N N N N N N 49.069 -37.732 16.875 -4.494 -1.984 0.641  O30  A1L23 31 
A1L23 CL32 CL1 CL 0 0 N N N N N N 50.785 -30.738 15.948 0.052  -0.612 -3.026 CL32 A1L23 32 
A1L23 H1   H1  H  0 1 N N N N N N 51.486 -34.295 19.174 -1.567 1.694  0.934  H1   A1L23 33 
A1L23 H2   H2  H  0 1 N N N N N N 53.588 -28.171 22.429 5.353  0.641  1.907  H2   A1L23 34 
A1L23 H3   H3  H  0 1 N N N N N N 55.472 -28.871 20.430 5.827  -1.768 1.839  H3   A1L23 35 
A1L23 H4   H4  H  0 1 N N N N N N 56.370 -27.788 21.547 4.812  -1.891 0.382  H4   A1L23 36 
A1L23 H6   H6  H  0 1 N N N N N N 52.574 -32.829 20.838 0.670  1.928  1.923  H6   A1L23 37 
A1L23 H7   H7  H  0 1 N N N N N N 52.087 -29.492 18.217 2.369  -0.086 -1.465 H7   A1L23 38 
A1L23 H8   H8  H  0 1 N N N N N N 54.754 -26.148 21.493 6.335  -0.340 -0.810 H8   A1L23 39 
A1L23 H9   H9  H  0 1 N N N N N N 54.185 -26.612 19.853 7.350  -0.217 0.646  H9   A1L23 40 
A1L23 H10  H10 H  0 1 N N N N N N 49.322 -35.154 15.096 -4.532 0.169  -2.075 H10  A1L23 41 
A1L23 H11  H11 H  0 1 N N N N N N 49.747 -33.165 16.281 -2.246 0.578  -2.336 H11  A1L23 42 
A1L23 H12  H12 H  0 1 N N N N N N 52.396 -36.645 12.652 -5.972 1.938  -1.727 H12  A1L23 43 
A1L23 H13  H13 H  0 1 N N N N N N 51.093 -35.711 12.961 -7.518 2.278  -1.163 H13  A1L23 44 
A1L23 H14  H14 H  0 1 N N N N N N 52.195 -28.416 19.787 3.978  0.150  -0.622 H14  A1L23 45 
A1L23 H15  H15 H  0 1 N N N N N N 51.794 -41.177 13.592 -8.706 -1.729 2.708  H15  A1L23 46 
A1L23 H16  H16 H  0 1 N N N N N N 50.758 -41.636 14.902 -9.508 -0.397 2.072  H16  A1L23 47 
A1L23 H17  H17 H  0 1 N N N N N N 51.545 -25.215 22.386 7.537  3.301  0.640  H17  A1L23 48 
A1L23 H18  H18 H  0 1 N N N N N N 58.140 -26.984 18.634 7.074  -4.766 0.134  H18  A1L23 49 
A1L23 H5   H5  H  0 1 N N N N N N 49.687 -39.986 16.144 -6.543 -2.263 1.980  H5   A1L23 50 
# 
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 
A1L23 N11  C04 SING N N 1  
A1L23 N03  C04 SING N N 2  
A1L23 N03  C02 DOUB N N 3  
A1L23 C04  C05 DOUB N N 4  
A1L23 N31  C02 SING N N 5  
A1L23 C02  N01 SING N N 6  
A1L23 C05  N07 SING N N 7  
A1L23 C05  C06 SING N N 8  
A1L23 N07  C08 SING N N 9  
A1L23 N01  C06 SING N N 10 
A1L23 CL32 C17 SING N N 11 
A1L23 C06  O30 DOUB N N 12 
A1L23 C08  N09 SING N N 13 
A1L23 C08  O12 DOUB N N 14 
A1L23 N09  C10 SING N N 15 
A1L23 C17  C10 SING Y N 16 
A1L23 C17  C16 DOUB Y N 17 
A1L23 C10  C13 DOUB Y N 18 
A1L23 C16  C15 SING Y N 19 
A1L23 O29  C27 DOUB N N 20 
A1L23 C13  C14 SING Y N 21 
A1L23 O28  C27 SING N N 22 
A1L23 C27  C26 SING N N 23 
A1L23 C15  C14 DOUB Y N 24 
A1L23 C15  C18 SING N N 25 
A1L23 N20  C18 SING N N 26 
A1L23 N20  C21 SING N N 27 
A1L23 C26  C23 SING N N 28 
A1L23 C18  O19 DOUB N N 29 
A1L23 O24  C22 DOUB N N 30 
A1L23 C23  C21 SING N N 31 
A1L23 C21  C22 SING N N 32 
A1L23 C22  O25 SING N N 33 
A1L23 C13  H1  SING N N 34 
A1L23 C21  H2  SING N N 35 
A1L23 C26  H3  SING N N 36 
A1L23 C26  H4  SING N N 37 
A1L23 C14  H6  SING N N 38 
A1L23 C16  H7  SING N N 39 
A1L23 C23  H8  SING N N 40 
A1L23 C23  H9  SING N N 41 
A1L23 N07  H10 SING N N 42 
A1L23 N09  H11 SING N N 43 
A1L23 N11  H12 SING N N 44 
A1L23 N11  H13 SING N N 45 
A1L23 N20  H14 SING N N 46 
A1L23 N31  H15 SING N N 47 
A1L23 N31  H16 SING N N 48 
A1L23 O25  H17 SING N N 49 
A1L23 O28  H18 SING N N 50 
A1L23 N01  H5  SING N N 51 
# 
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 
A1L23 InChI            InChI                1.06  "InChI=1S/C17H18ClN7O7/c18-7-5-6(13(28)21-9(15(30)31)3-4-10(26)27)1-2-8(7)22-17(32)23-11-12(19)24-16(20)25-14(11)29/h1-2,5,9H,3-4H2,(H,21,28)(H,26,27)(H,30,31)(H2,22,23,32)(H5,19,20,24,25,29)/t9-/m0/s1" 
A1L23 InChIKey         InChI                1.06  BJAUZBHLYBAGGA-VIFPVBQESA-N                                                                                                                                                                                
A1L23 SMILES_CANONICAL CACTVS               3.385 "NC1=NC(=C(NC(=O)Nc2ccc(cc2Cl)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1)N"                                                                                                                                      
A1L23 SMILES           CACTVS               3.385 "NC1=NC(=C(NC(=O)Nc2ccc(cc2Cl)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)N1)N"                                                                                                                                        
A1L23 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)Cl)NC(=O)NC2=C(N=C(NC2=O)N)N"                                                                                                                                      
A1L23 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C(=O)NC(CCC(=O)O)C(=O)O)Cl)NC(=O)NC2=C(N=C(NC2=O)N)N"                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1L23 
_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]-3-chloranyl-phenyl]carbonylamino]pentanedioic 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 
A1L23 "Create component"   2024-07-23 PDBJ 
A1L23 "Modify coordinates" 2024-07-23 PDBJ 
A1L23 "Initial release"    2025-01-01 RCSB 
# 
