data_A1EJS
# 
_chem_comp.id                                    A1EJS 
_chem_comp.name                                  "(2S)-2-azanyl-6-[[2-[[4-[(5-fluoranyl-2-methoxycarbonyl-phenyl)amino]-2-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrimidin-5-yl]amino]-3,4-bis(oxidanylidene)cyclobuten-1-yl]amino]hexanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C33 H34 F N9 O6" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-17 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        671.678 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EJS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9LHJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EJS C22  C1  C 0 1 Y N N N N N 26.691 1.000  -26.330 -0.601  -0.674 0.666  C22  A1EJS 1  
A1EJS C25  C2  C 0 1 Y N N N N N 26.283 -0.025 -28.662 -0.741  -3.062 0.415  C25  A1EJS 2  
A1EJS C30  C3  C 0 1 Y N N N N N 25.241 -0.879 -28.313 -1.911  -3.146 1.156  C30  A1EJS 3  
A1EJS C29  C4  C 0 1 Y N N N N N 24.604 -1.608 -29.307 -2.661  -4.308 1.138  C29  A1EJS 4  
A1EJS C28  C5  C 0 1 Y N N N N N 24.988 -1.480 -30.638 -2.250  -5.397 0.380  C28  A1EJS 5  
A1EJS C27  C6  C 0 1 Y N N N N N 26.028 -0.620 -30.974 -1.092  -5.331 -0.361 C27  A1EJS 6  
A1EJS C26  C7  C 0 1 Y N N N N N 26.679 0.084  -29.981 -0.326  -4.161 -0.357 C26  A1EJS 7  
A1EJS C18  C8  C 0 1 Y N N N N N 27.306 1.912  -24.188 -0.501  1.695  1.005  C18  A1EJS 8  
A1EJS C17  C9  C 0 1 Y N N N N N 27.604 1.662  -25.509 0.161   0.498  0.775  C17  A1EJS 9  
A1EJS O15  O1  O 0 1 N N N N N N 31.316 3.671  -27.803 0.715   3.107  -1.124 O15  A1EJS 10 
A1EJS O14  O2  O 0 1 N N N N N N 29.158 5.672  -29.114 3.821   3.821  -1.610 O14  A1EJS 11 
A1EJS C13  C10 C 0 1 N N N N N N 29.026 3.250  -26.849 2.215   1.458  -0.017 C13  A1EJS 12 
A1EJS C10  C11 C 0 1 N N N N N N 28.047 4.278  -27.364 3.562   1.765  -0.233 C10  A1EJS 13 
A1EJS CE   C12 C 0 1 N N N N N N 25.969 5.356  -28.182 6.019   1.786  -0.268 CE   A1EJS 14 
A1EJS CD   C13 C 0 1 N N N N N N 25.333 4.717  -29.422 7.178   0.951  0.281  CD   A1EJS 15 
A1EJS CG   C14 C 0 1 N N N N N N 24.835 3.269  -29.288 8.506   1.577  -0.149 CG   A1EJS 16 
A1EJS CB   C15 C 0 1 N N N N N N 24.565 2.823  -30.723 9.665   0.742  0.400  CB   A1EJS 17 
A1EJS CA   C16 C 0 1 N N S N Y N 23.603 1.661  -30.947 10.993  1.368  -0.030 CA   A1EJS 18 
A1EJS C    C17 C 0 1 N N N N Y Y 22.191 2.087  -30.584 12.132  0.619  0.611  C    A1EJS 19 
A1EJS C11  C18 C 0 1 N N N N N N 29.132 4.829  -28.286 3.208   2.949  -1.022 C11  A1EJS 20 
A1EJS C12  C19 C 0 1 N N N N N N 30.148 3.864  -27.682 1.783   2.622  -0.799 C12  A1EJS 21 
A1EJS C20  C20 C 0 1 Y N N N N N 25.290 0.877  -24.573 -2.513  0.569  1.005  C20  A1EJS 22 
A1EJS C31  C21 C 0 1 N N N N N N 27.787 1.050  -30.373 0.913   -4.085 -1.147 C31  A1EJS 23 
A1EJS C34  C22 C 0 1 N N N N N N 29.068 1.216  -32.371 2.507   -4.971 -2.688 C34  A1EJS 24 
A1EJS C35  C23 C 0 1 N N N N N N 23.671 1.049  -22.776 -4.568  1.890  1.368  C35  A1EJS 25 
A1EJS C36  C24 C 0 1 Y N N N N N 24.070 0.150  -21.600 -6.055  1.664  1.457  C36  A1EJS 26 
A1EJS C37  C25 C 0 1 Y N N N N N 24.565 0.750  -20.452 -6.639  1.387  2.681  C37  A1EJS 27 
A1EJS C38  C26 C 0 1 Y N N N N N 24.895 -0.030 -19.360 -8.003  1.179  2.771  C38  A1EJS 28 
A1EJS C39  C27 C 0 1 Y N N N N N 24.736 -1.402 -19.413 -8.791  1.247  1.640  C39  A1EJS 29 
A1EJS C40  C28 C 0 1 Y N N N N N 24.245 -2.007 -20.566 -8.208  1.526  0.404  C40  A1EJS 30 
A1EJS C41  C29 C 0 1 Y N N N N N 23.911 -1.223 -21.662 -6.832  1.740  0.320  C41  A1EJS 31 
A1EJS C42  C30 C 0 1 Y N N N N N 24.064 -3.522 -20.576 -9.047  1.600  -0.812 C42  A1EJS 32 
A1EJS C44  C31 C 0 1 Y N N N N N 24.440 -5.604 -20.339 -10.766 1.790  -2.111 C44  A1EJS 33 
A1EJS C45  C32 C 0 1 Y N N N N N 23.135 -5.438 -20.764 -9.694  1.622  -2.912 C45  A1EJS 34 
A1EJS C47  C33 C 0 1 N N N N N N 21.673 -3.550 -21.313 -7.212  1.310  -2.525 C47  A1EJS 35 
A1EJS F48  F1  F 0 1 N N N N N N 23.564 -2.425 -28.974 -3.799  -4.384 1.862  F48  A1EJS 36 
A1EJS NZ   N1  N 0 1 N N N N N N 26.609 4.366  -27.341 4.747   1.186  0.144  NZ   A1EJS 37 
A1EJS N    N2  N 0 1 N N N Y Y N 23.705 1.314  -32.345 11.119  1.294  -1.492 N    A1EJS 38 
A1EJS N16  N3  N 0 1 N N N N N N 28.890 2.064  -26.042 1.557   0.461  0.656  N16  A1EJS 39 
A1EJS N19  N4  N 0 1 Y N N N N N 26.135 1.502  -23.765 -1.822  1.693  1.113  N19  A1EJS 40 
A1EJS N21  N5  N 0 1 Y N N N N N 25.539 0.622  -25.829 -1.922  -0.596 0.786  N21  A1EJS 41 
A1EJS N23  N6  N 0 1 N N N N N N 24.032 0.454  -24.038 -3.893  0.613  1.125  N23  A1EJS 42 
A1EJS N24  N7  N 0 1 N N N N N N 27.046 0.772  -27.712 0.014   -1.896 0.431  N24  A1EJS 43 
A1EJS N43  N8  N 0 1 Y N N N N N 24.990 -4.404 -20.234 -10.349 1.775  -0.840 N43  A1EJS 44 
A1EJS N46  N9  N 0 1 Y N N N N N 22.932 -4.142 -20.889 -8.600  1.503  -2.098 N46  A1EJS 45 
A1EJS O    O3  O 0 1 N N N N Y Y 21.517 2.613  -31.378 12.745  -0.206 -0.024 O    A1EJS 46 
A1EJS O32  O4  O 0 1 N N N N N N 27.858 1.454  -31.713 1.273   -5.116 -1.937 O32  A1EJS 47 
A1EJS O33  O5  O 0 1 N N N N N N 28.500 1.518  -29.548 1.612   -3.092 -1.088 O33  A1EJS 48 
A1EJS H301 H1  H 0 0 N N N N N N 24.932 -0.973 -27.282 -2.237  -2.303 1.748  H301 A1EJS 49 
A1EJS H281 H2  H 0 0 N N N N N N 24.481 -2.045 -31.406 -2.842  -6.300 0.373  H281 A1EJS 50 
A1EJS H271 H3  H 0 0 N N N N N N 26.325 -0.504 -32.006 -0.777  -6.181 -0.948 H271 A1EJS 51 
A1EJS H181 H4  H 0 0 N N N N N N 28.001 2.419  -23.535 0.054   2.617  1.095  H181 A1EJS 52 
A1EJS HE2  H5  H 0 1 N N N N N N 26.722 6.090  -28.505 6.085   2.801  0.123  HE2  A1EJS 53 
A1EJS HE3  H6  H 0 1 N N N N N N 25.186 5.865  -27.601 6.073   1.811  -1.356 HE3  A1EJS 54 
A1EJS HD3  H7  H 0 1 N N N N N N 26.083 4.736  -30.226 7.124   0.925  1.370  HD3  A1EJS 55 
A1EJS HD2  H8  H 0 1 N N N N N N 24.472 5.338  -29.710 7.111   -0.064 -0.110 HD2  A1EJS 56 
A1EJS HG2  H9  H 0 1 N N N N N N 23.914 3.229  -28.688 8.560   1.602  -1.237 HG2  A1EJS 57 
A1EJS HG3  H10 H 0 1 N N N N N N 25.604 2.635  -28.822 8.572   2.592  0.242  HG3  A1EJS 58 
A1EJS HB2  H11 H 0 1 N N N N N N 25.532 2.536  -31.163 9.611   0.717  1.488  HB2  A1EJS 59 
A1EJS HB3  H12 H 0 1 N N N N N N 24.160 3.691  -31.264 9.598   -0.273 0.009  HB3  A1EJS 60 
A1EJS HA   H13 H 0 1 N N N N Y N 23.903 0.812  -30.316 11.021  2.412  0.285  HA   A1EJS 61 
A1EJS H341 H15 H 0 0 N N N N N N 28.999 1.575  -33.408 2.431   -4.108 -3.350 H341 A1EJS 62 
A1EJS H343 H16 H 0 0 N N N N N N 29.878 1.749  -31.852 3.338   -4.828 -1.997 H343 A1EJS 63 
A1EJS H342 H17 H 0 0 N N N N N N 29.280 0.137  -32.370 2.679   -5.870 -3.281 H342 A1EJS 64 
A1EJS H352 H18 H 0 0 N N N N N N 24.184 2.017  -22.677 -4.353  2.576  0.549  H352 A1EJS 65 
A1EJS H351 H19 H 0 0 N N N N N N 22.583 1.207  -22.753 -4.208  2.319  2.304  H351 A1EJS 66 
A1EJS H371 H20 H 0 0 N N N N N N 24.692 1.822  -20.412 -6.027  1.333  3.569  H371 A1EJS 67 
A1EJS H381 H21 H 0 0 N N N N N N 25.278 0.434  -18.463 -8.453  0.963  3.729  H381 A1EJS 68 
A1EJS H391 H22 H 0 0 N N N N N N 24.994 -2.007 -18.556 -9.856  1.084  1.712  H391 A1EJS 69 
A1EJS H411 H23 H 0 0 N N N N N N 23.528 -1.684 -22.561 -6.376  1.961  -0.633 H411 A1EJS 70 
A1EJS H441 H24 H 0 0 N N N N N N 24.925 -6.546 -20.130 -11.786 1.918  -2.440 H441 A1EJS 71 
A1EJS H451 H25 H 0 0 N N N N N N 22.418 -6.222 -20.957 -9.698  1.589  -3.991 H451 A1EJS 72 
A1EJS H472 H26 H 0 0 N N N N N N 21.771 -2.455 -21.334 -6.712  2.277  -2.582 H472 A1EJS 73 
A1EJS H473 H27 H 0 0 N N N N N N 21.417 -3.914 -22.319 -6.695  0.675  -1.806 H473 A1EJS 74 
A1EJS H471 H28 H 0 0 N N N N N N 20.878 -3.834 -20.607 -7.197  0.835  -3.506 H471 A1EJS 75 
A1EJS HZ1  H29 H 0 1 N N N N N N 26.339 4.560  -26.398 4.743   0.380  0.683  HZ1  A1EJS 76 
A1EJS H    H30 H 0 1 N N N Y Y N 23.090 0.552  -32.545 11.095  0.337  -1.809 H    A1EJS 77 
A1EJS H2   H31 H 0 1 N N N Y Y N 23.451 2.103  -32.904 10.403  1.843  -1.945 H2   A1EJS 78 
A1EJS H161 H33 H 0 0 N N N N N N 29.698 1.508  -25.846 2.058   -0.271 1.049  H161 A1EJS 79 
A1EJS H231 H34 H 0 0 N N N N N N 23.321 0.682  -24.703 -4.413  -0.203 1.048  H231 A1EJS 80 
A1EJS H241 H35 H 0 0 N N N N N N 27.888 1.198  -28.044 0.971   -1.935 0.277  H241 A1EJS 81 
A1EJS OXT  OXT O 0 1 N N N N Y Y ?      ?      ?       12.466  0.868  1.887  OXT  A1EJS 82 
A1EJS H1   H37 H 0 1 N N N N N N ?      ?      ?       13.204  0.363  2.254  H1   A1EJS 83 
# 
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 
A1EJS C34 O32  SING N N 1  
A1EJS N   CA   SING N N 2  
A1EJS O32 C31  SING N N 3  
A1EJS O   C    DOUB N N 4  
A1EJS C27 C28  DOUB Y N 5  
A1EJS C27 C26  SING Y N 6  
A1EJS CA  CB   SING N N 7  
A1EJS CA  C    SING N N 8  
A1EJS CB  CG   SING N N 9  
A1EJS C28 C29  SING Y N 10 
A1EJS C31 C26  SING N N 11 
A1EJS C31 O33  DOUB N N 12 
A1EJS C26 C25  DOUB Y N 13 
A1EJS CD  CG   SING N N 14 
A1EJS CD  CE   SING N N 15 
A1EJS C29 F48  SING N N 16 
A1EJS C29 C30  DOUB Y N 17 
A1EJS O14 C11  DOUB N N 18 
A1EJS C25 C30  SING Y N 19 
A1EJS C25 N24  SING N N 20 
A1EJS C11 C12  SING N N 21 
A1EJS C11 C10  SING N N 22 
A1EJS CE  NZ   SING N N 23 
A1EJS O15 C12  DOUB N N 24 
A1EJS N24 C22  SING N N 25 
A1EJS C12 C13  SING N N 26 
A1EJS C10 NZ   SING N N 27 
A1EJS C10 C13  DOUB N N 28 
A1EJS C13 N16  SING N N 29 
A1EJS C22 N21  DOUB Y N 30 
A1EJS C22 C17  SING Y N 31 
A1EJS N16 C17  SING N N 32 
A1EJS N21 C20  SING Y N 33 
A1EJS C17 C18  DOUB Y N 34 
A1EJS C20 N23  SING N N 35 
A1EJS C20 N19  DOUB Y N 36 
A1EJS C18 N19  SING Y N 37 
A1EJS N23 C35  SING N N 38 
A1EJS C35 C36  SING N N 39 
A1EJS C41 C36  DOUB Y N 40 
A1EJS C41 C40  SING Y N 41 
A1EJS C36 C37  SING Y N 42 
A1EJS C47 N46  SING N N 43 
A1EJS N46 C45  SING Y N 44 
A1EJS N46 C42  SING Y N 45 
A1EJS C45 C44  DOUB Y N 46 
A1EJS C42 C40  SING N N 47 
A1EJS C42 N43  DOUB Y N 48 
A1EJS C40 C39  DOUB Y N 49 
A1EJS C37 C38  DOUB Y N 50 
A1EJS C44 N43  SING Y N 51 
A1EJS C39 C38  SING Y N 52 
A1EJS C30 H301 SING N N 53 
A1EJS C28 H281 SING N N 54 
A1EJS C27 H271 SING N N 55 
A1EJS C18 H181 SING N N 56 
A1EJS CE  HE2  SING N N 57 
A1EJS CE  HE3  SING N N 58 
A1EJS CD  HD3  SING N N 59 
A1EJS CD  HD2  SING N N 60 
A1EJS CG  HG2  SING N N 61 
A1EJS CG  HG3  SING N N 62 
A1EJS CB  HB2  SING N N 63 
A1EJS CB  HB3  SING N N 64 
A1EJS CA  HA   SING N N 65 
A1EJS C34 H341 SING N N 66 
A1EJS C34 H343 SING N N 67 
A1EJS C34 H342 SING N N 68 
A1EJS C35 H352 SING N N 69 
A1EJS C35 H351 SING N N 70 
A1EJS C37 H371 SING N N 71 
A1EJS C38 H381 SING N N 72 
A1EJS C39 H391 SING N N 73 
A1EJS C41 H411 SING N N 74 
A1EJS C44 H441 SING N N 75 
A1EJS C45 H451 SING N N 76 
A1EJS C47 H472 SING N N 77 
A1EJS C47 H473 SING N N 78 
A1EJS C47 H471 SING N N 79 
A1EJS NZ  HZ1  SING N N 80 
A1EJS N   H    SING N N 81 
A1EJS N   H2   SING N N 82 
A1EJS N16 H161 SING N N 83 
A1EJS N23 H231 SING N N 84 
A1EJS N24 H241 SING N N 85 
A1EJS C   OXT  SING N N 86 
A1EJS OXT H1   SING N N 87 
# 
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 
A1EJS InChI            InChI                1.06  "InChI=1S/C33H34FN9O6/c1-43-13-12-37-30(43)19-7-5-6-18(14-19)16-38-33-39-17-24(29(42-33)41-23-15-20(34)9-10-21(23)32(48)49-2)40-26-25(27(44)28(26)45)36-11-4-3-8-22(35)31(46)47/h5-7,9-10,12-15,17,22,36,40H,3-4,8,11,16,35H2,1-2H3,(H,46,47)(H2,38,39,41,42)/t22-/m0/s1" 
A1EJS InChIKey         InChI                1.06  WBHWAJOSOYMMBR-QFIPXVFZSA-N                                                                                                                                                                                                                                               
A1EJS SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1ccc(F)cc1Nc2nc(NCc3cccc(c3)c4nccn4C)ncc2NC5=C(NCCCC[C@H](N)C(O)=O)C(=O)C5=O"                                                                                                                                                                                    
A1EJS SMILES           CACTVS               3.385 "COC(=O)c1ccc(F)cc1Nc2nc(NCc3cccc(c3)c4nccn4C)ncc2NC5=C(NCCCC[CH](N)C(O)=O)C(=O)C5=O"                                                                                                                                                                                     
A1EJS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1ccnc1c2cccc(c2)CNc3ncc(c(n3)Nc4cc(ccc4C(=O)OC)F)NC5=C(C(=O)C5=O)NCCCC[C@@H](C(=O)O)N"                                                                                                                                                                                 
A1EJS SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1ccnc1c2cccc(c2)CNc3ncc(c(n3)Nc4cc(ccc4C(=O)OC)F)NC5=C(C(=O)C5=O)NCCCCC(C(=O)O)N"                                                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1EJS 
_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-azanyl-6-[[2-[[4-[(5-fluoranyl-2-methoxycarbonyl-phenyl)amino]-2-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrimidin-5-yl]amino]-3,4-bis(oxidanylidene)cyclobuten-1-yl]amino]hexanoic 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 
A1EJS "Create component" 2025-01-17 PDBC 
A1EJS "Initial release"  2025-05-14 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EJS 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_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      ? 
# 
