data_A1L25
# 
_chem_comp.id                                    A1L25 
_chem_comp.name                                  "(2~{S})-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-5-yl]carbamoylamino]-3-methyl-phenyl]carbonylamino]pentanedioic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 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                        447.402 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L25 
_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        9ITA 
_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 
A1L25 C11 C1  C 0 1 Y N N N N N -53.642 27.864 -17.681 0.887  -1.532 0.999  C11 A1L25 1  
A1L25 C13 C2  C 0 1 Y N N N N N -54.061 28.996 -19.827 -1.045 -0.327 0.245  C13 A1L25 2  
A1L25 C14 C3  C 0 1 Y N N N N N -52.784 29.794 -19.550 -1.831 -1.462 0.462  C14 A1L25 3  
A1L25 C15 C4  C 0 1 Y N N N N N -52.078 29.589 -18.437 -1.242 -2.635 0.944  C15 A1L25 4  
A1L25 C16 C5  C 0 1 Y N N N N N -52.540 28.534 -17.441 0.107  -2.664 1.216  C16 A1L25 5  
A1L25 C17 C6  C 0 1 N N N N N N -52.323 30.830 -20.581 -3.279 -1.425 0.176  C17 A1L25 6  
A1L25 C24 C7  C 0 1 N N N N N N -51.787 28.253 -16.131 0.740  -3.923 1.748  C24 A1L25 7  
A1L25 C28 C8  C 0 1 N N N N N N -50.522 33.624 -21.114 -5.782 1.184  -0.486 C28 A1L25 8  
A1L25 C01 C9  C 0 1 N N N N N N -59.511 24.233 -14.553 6.959  1.799  -1.095 C01 A1L25 9  
A1L25 C03 C10 C 0 1 N N N N N N -57.563 24.052 -15.897 5.469  -0.015 -1.189 C03 A1L25 10 
A1L25 C04 C11 C 0 1 N N N N N N -56.932 25.068 -15.118 5.280  0.108  0.195  C04 A1L25 11 
A1L25 C05 C12 C 0 1 N N N N N N -57.592 25.636 -14.089 5.972  1.102  0.877  C05 A1L25 12 
A1L25 C08 C13 C 0 1 N N N N N N -55.396 26.516 -16.439 3.105  -0.814 0.549  C08 A1L25 13 
A1L25 C12 C14 C 0 1 Y N N N N N -54.455 28.087 -18.956 0.305  -0.365 0.513  C12 A1L25 14 
A1L25 C20 C15 C 0 1 N N S N N N -50.320 32.152 -21.501 -5.281 -0.259 -0.578 C20 A1L25 15 
A1L25 C25 C16 C 0 1 N N N N N N -48.835 31.782 -21.600 -5.533 -0.791 -1.965 C25 A1L25 16 
A1L25 C29 C17 C 0 1 N N N N N N -50.763 33.840 -19.622 -5.640 1.683  0.953  C29 A1L25 17 
A1L25 C30 C18 C 0 1 N N N N N N -51.487 35.177 -19.419 -6.134 3.103  1.043  C30 A1L25 18 
A1L25 N02 N1  N 0 1 N N N N N N -58.858 23.664 -15.577 6.310  0.839  -1.809 N02 A1L25 19 
A1L25 N06 N2  N 0 1 N N N N N N -58.885 25.241 -13.778 6.793  1.918  0.204  N06 A1L25 20 
A1L25 N09 N3  N 0 1 N N N N N N -60.860 23.785 -14.273 7.810  2.657  -1.744 N09 A1L25 21 
A1L25 N10 N4  N 0 1 N N N N N N -54.030 26.877 -16.712 2.253  -1.565 1.275  N10 A1L25 22 
A1L25 N18 N5  N 0 1 N N N N N N -50.913 31.196 -20.584 -3.844 -0.296 -0.294 N18 A1L25 23 
A1L25 N22 N6  N 0 1 N N N N N N -55.585 25.483 -15.442 4.410  -0.763 0.883  N22 A1L25 24 
A1L25 N23 N7  N 0 1 N N N N N N -56.916 26.668 -13.358 5.810  1.251  2.242  N23 A1L25 25 
A1L25 O07 O1  O 0 1 N N N N N N -56.316 27.033 -16.990 2.697  -0.182 -0.406 O07 A1L25 26 
A1L25 O19 O2  O 0 1 N N N N N N -53.091 31.324 -21.334 -3.961 -2.414 0.365  O19 A1L25 27 
A1L25 O21 O3  O 0 1 N N N N N N -56.870 23.468 -16.965 4.883  -0.879 -1.822 O21 A1L25 28 
A1L25 O26 O4  O 0 1 N N N N N N -48.335 30.932 -20.804 -6.786 -0.852 -2.443 O26 A1L25 29 
A1L25 O27 O5  O 0 1 N N N N N N -48.123 32.292 -22.511 -4.607 -1.163 -2.647 O27 A1L25 30 
A1L25 O31 O6  O 0 1 N N N N N N -51.322 35.854 -18.357 -6.105 3.751  2.219  O31 A1L25 31 
A1L25 O32 O7  O 0 1 N N N N N N -52.257 35.608 -20.320 -6.555 3.660  0.057  O32 A1L25 32 
A1L25 H1  H1  H 0 1 N N N N N N -54.633 29.175 -20.725 -1.497 0.580  -0.128 H1  A1L25 33 
A1L25 H2  H2  H 0 1 N N N N N N -51.186 30.167 -18.244 -1.847 -3.513 1.113  H2  A1L25 34 
A1L25 H3  H3  H 0 1 N N N N N N -52.171 28.911 -15.338 0.706  -3.914 2.838  H3  A1L25 35 
A1L25 H4  H4  H 0 1 N N N N N N -51.937 27.203 -15.840 0.195  -4.790 1.375  H4  A1L25 36 
A1L25 H5  H5  H 0 1 N N N N N N -50.713 28.443 -16.277 1.777  -3.977 1.417  H5  A1L25 37 
A1L25 H6  H6  H 0 1 N N N N N N -49.622 34.186 -21.405 -5.191 1.816  -1.150 H6  A1L25 38 
A1L25 H7  H7  H 0 1 N N N N N N -51.391 34.012 -21.666 -6.830 1.224  -0.784 H7  A1L25 39 
A1L25 H8  H8  H 0 1 N N N N N N -55.345 27.505 -19.142 0.913  0.512  0.346  H8  A1L25 40 
A1L25 H9  H9  H 0 1 N N N N N N -50.766 32.007 -22.496 -5.810 -0.874 0.149  H9  A1L25 41 
A1L25 H10 H10 H 0 1 N N N N N N -51.383 33.022 -19.227 -6.230 1.050  1.616  H10 A1L25 42 
A1L25 H11 H11 H 0 1 N N N N N N -49.799 33.859 -19.092 -4.592 1.642  1.250  H11 A1L25 43 
A1L25 H13 H13 H 0 1 N N N N N N -61.374 24.189 -13.516 8.281  3.342  -1.245 H13 A1L25 44 
A1L25 H14 H14 H 0 1 N N N N N N -61.277 23.072 -14.836 7.940  2.578  -2.702 H14 A1L25 45 
A1L25 H15 H15 H 0 1 N N N N N N -53.309 26.414 -16.197 2.590  -2.129 1.988  H15 A1L25 46 
A1L25 H16 H16 H 0 1 N N N N N N -50.315 30.761 -19.911 -3.299 0.493  -0.445 H16 A1L25 47 
A1L25 H17 H17 H 0 1 N N N N N N -54.799 25.065 -14.986 4.750  -1.326 1.596  H17 A1L25 48 
A1L25 H18 H18 H 0 1 N N N N N N -57.517 27.016 -12.638 5.211  0.661  2.727  H18 A1L25 49 
A1L25 H19 H19 H 0 1 N N N N N N -56.085 26.295 -12.946 6.294  1.946  2.715  H19 A1L25 50 
A1L25 H20 H20 H 0 1 N N N N N N -47.422 30.789 -21.025 -6.897 -1.201 -3.338 H20 A1L25 51 
A1L25 H21 H21 H 0 1 N N N N N N -51.844 36.647 -18.402 -6.432 4.661  2.227  H21 A1L25 52 
A1L25 H22 H22 H 0 1 N N N N N N -59.308 22.952 -16.116 6.452  0.768  -2.766 H22 A1L25 53 
# 
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 
A1L25 O27 C25 DOUB N N 1  
A1L25 C25 C20 SING N N 2  
A1L25 C25 O26 SING N N 3  
A1L25 C20 C28 SING N N 4  
A1L25 C20 N18 SING N N 5  
A1L25 O19 C17 DOUB N N 6  
A1L25 C28 C29 SING N N 7  
A1L25 N18 C17 SING N N 8  
A1L25 C17 C14 SING N N 9  
A1L25 O32 C30 DOUB N N 10 
A1L25 C13 C14 DOUB Y N 11 
A1L25 C13 C12 SING Y N 12 
A1L25 C29 C30 SING N N 13 
A1L25 C14 C15 SING Y N 14 
A1L25 C30 O31 SING N N 15 
A1L25 C12 C11 DOUB Y N 16 
A1L25 C15 C16 DOUB Y N 17 
A1L25 C11 C16 SING Y N 18 
A1L25 C11 N10 SING N N 19 
A1L25 C16 C24 SING N N 20 
A1L25 O07 C08 DOUB N N 21 
A1L25 O21 C03 DOUB N N 22 
A1L25 N10 C08 SING N N 23 
A1L25 C08 N22 SING N N 24 
A1L25 C03 N02 SING N N 25 
A1L25 C03 C04 SING N N 26 
A1L25 N02 C01 SING N N 27 
A1L25 N22 C04 SING N N 28 
A1L25 C04 C05 DOUB N N 29 
A1L25 C01 N09 SING N N 30 
A1L25 C01 N06 DOUB N N 31 
A1L25 C05 N06 SING N N 32 
A1L25 C05 N23 SING N N 33 
A1L25 C13 H1  SING N N 34 
A1L25 C15 H2  SING N N 35 
A1L25 C24 H3  SING N N 36 
A1L25 C24 H4  SING N N 37 
A1L25 C24 H5  SING N N 38 
A1L25 C28 H6  SING N N 39 
A1L25 C28 H7  SING N N 40 
A1L25 C12 H8  SING N N 41 
A1L25 C20 H9  SING N N 42 
A1L25 C29 H10 SING N N 43 
A1L25 C29 H11 SING N N 44 
A1L25 N09 H13 SING N N 45 
A1L25 N09 H14 SING N N 46 
A1L25 N10 H15 SING N N 47 
A1L25 N18 H16 SING N N 48 
A1L25 N22 H17 SING N N 49 
A1L25 N23 H18 SING N N 50 
A1L25 N23 H19 SING N N 51 
A1L25 O26 H20 SING N N 52 
A1L25 O31 H21 SING N N 53 
A1L25 N02 H22 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 
A1L25 InChI            InChI                1.06  "InChI=1S/C18H21N7O7/c1-7-6-8(14(28)21-10(16(30)31)4-5-11(26)27)2-3-9(7)22-18(32)23-12-13(19)24-17(20)25-15(12)29/h2-3,6,10H,4-5H2,1H3,(H,21,28)(H,26,27)(H,30,31)(H2,22,23,32)(H5,19,20,24,25,29)/t10-/m0/s1" 
A1L25 InChIKey         InChI                1.06  IIRDXYBDXIIREK-JTQLQIEISA-N                                                                                                                                                                                    
A1L25 SMILES_CANONICAL CACTVS               3.385 "Cc1cc(ccc1NC(=O)NC2=C(N)N=C(N)NC2=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O"                                                                                                                                             
A1L25 SMILES           CACTVS               3.385 "Cc1cc(ccc1NC(=O)NC2=C(N)N=C(N)NC2=O)C(=O)N[CH](CCC(O)=O)C(O)=O"                                                                                                                                               
A1L25 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1NC(=O)NC2=C(N=C(NC2=O)N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O"                                                                                                                                             
A1L25 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1NC(=O)NC2=C(N=C(NC2=O)N)N)C(=O)NC(CCC(=O)O)C(=O)O"                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1L25 
_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-methyl-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 
A1L25 "Create component" 2024-07-23 PDBJ 
A1L25 "Initial release"  2025-01-01 RCSB 
# 
