data_A1EFT
# 
_chem_comp.id                                    A1EFT 
_chem_comp.name                                  "(2~{S})-2-azanyl-5-[[(5~{R})-5-[4-[[9-chloranyl-7-(2-fluoranyl-6-methoxy-phenyl)-5~{H}-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxy-phenyl]-4-oxidanylidene-1,5-dihydroimidazol-2-yl]amino]pentanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C34 H32 Cl F N8 O5" 
_chem_comp.mon_nstd_parent_comp_id               ARG 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-14 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        687.120 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EFT 
_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        9KDS 
_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 
A1EFT N1  N1  N  0 1 N N N N N N 1.321  32.175 6.756  0.762   3.034  -0.354 N1  A1EFT 1  
A1EFT N3  N2  N  0 1 Y N N N N N 2.683  31.761 8.647  0.660   0.950  0.700  N3  A1EFT 2  
A1EFT C4  C1  C  0 1 Y N N N N N 2.483  32.508 4.603  -1.334  4.229  -0.375 C4  A1EFT 3  
A1EFT C5  C2  C  0 1 Y N N N N N 2.555  33.096 3.348  -2.712  4.232  -0.524 C5  A1EFT 4  
A1EFT C6  C3  C  0 1 Y N N N N N 1.554  33.972 2.934  -3.383  3.048  -0.796 C6  A1EFT 5  
A1EFT C7  C4  C  0 1 N N R N N N 1.596  34.651 1.572  -4.881  3.052  -0.959 C7  A1EFT 6  
A1EFT C8  C5  C  0 1 N N N N N N 1.615  33.815 0.543  -5.566  2.975  0.391  C8  A1EFT 7  
A1EFT C10 C6  C  0 1 Y N N N N N 4.090  29.817 7.257  3.360   0.855  0.765  C10 A1EFT 8  
A1EFT C13 C7  C  0 1 N N N N N N 3.856  31.397 2.349  -2.651  6.575  -0.123 C13 A1EFT 9  
A1EFT C15 C8  C  0 1 Y N N N N N 5.686  27.964 6.517  5.623   -0.259 0.571  C15 A1EFT 10 
A1EFT C17 C9  C  0 1 N N N N N N 5.540  29.380 9.343  3.270   -1.410 1.869  C17 A1EFT 11 
A1EFT C20 C10 C  0 1 Y N N N N N 5.511  27.132 4.253  7.614   1.067  0.901  C20 A1EFT 12 
A1EFT C21 C11 C  0 1 Y N N N N N 6.150  27.098 5.495  7.019   -0.147 0.630  C21 A1EFT 13 
A1EFT C22 C12 C  0 1 Y N N N N N 7.799  27.285 7.866  5.741   -2.391 -0.766 C22 A1EFT 14 
A1EFT C24 C13 C  0 1 Y N N N N N 9.397  25.626 8.541  5.997   -3.039 -3.068 C24 A1EFT 15 
A1EFT C26 C14 C  0 1 Y N N N N N 10.060 27.362 7.017  7.414   -4.009 -1.392 C26 A1EFT 16 
A1EFT C28 C15 C  0 1 N N N N N N 9.437  29.998 6.183  8.227   -4.284 1.171  C28 A1EFT 17 
A1EFT C1  C16 C  0 1 Y N N N N N 0.499  34.250 3.789  -2.678  1.865  -0.918 C1  A1EFT 18 
A1EFT C2  C17 C  0 1 Y N N N N N 0.429  33.660 5.044  -1.305  1.858  -0.770 C2  A1EFT 19 
A1EFT C3  C18 C  0 1 Y N N N N N 1.423  32.782 5.461  -0.628  3.040  -0.498 C3  A1EFT 20 
A1EFT O1  O1  O  0 1 N N N N N N 3.658  32.784 2.524  -3.406  5.395  -0.404 O1  A1EFT 21 
A1EFT O2  O2  O  0 1 N N N N N N 0.762  32.690 0.506  -5.487  3.780  1.299  O2  A1EFT 22 
A1EFT C9  C19 C  0 1 Y N N N N N 2.386  31.471 7.384  1.396   1.936  0.206  C9  A1EFT 23 
A1EFT N2  N3  N  0 1 Y N N N N N 3.044  30.541 6.714  2.717   1.900  0.232  N2  A1EFT 24 
A1EFT C11 C20 C  0 1 Y N N N N N 4.434  30.096 8.578  2.614   -0.193 1.280  C11 A1EFT 25 
A1EFT C12 C21 C  0 1 Y N N N N N 3.682  31.113 9.280  1.230   -0.116 1.237  C12 A1EFT 26 
A1EFT C14 C22 C  0 1 Y N N N N N 4.656  28.866 6.317  4.839   0.873  0.794  C14 A1EFT 27 
A1EFT C16 C23 C  0 1 N N N N N N 6.439  27.979 7.866  5.061   -1.586 0.271  C16 A1EFT 28 
A1EFT N4  N4  N  0 1 N N N N N N 5.661  27.976 9.058  4.029   -2.103 0.834  N4  A1EFT 29 
A1EFT C18 C24 C  0 1 Y N N N N N 4.010  28.891 5.050  5.460   2.098  1.064  C18 A1EFT 30 
A1EFT C19 C25 C  0 1 Y N N N N N 4.442  28.028 4.036  6.833   2.191  1.117  C19 A1EFT 31 
A1EFT C23 C26 C  0 1 Y N N N N N 8.115  26.157 8.605  5.356   -2.283 -2.105 C23 A1EFT 32 
A1EFT C25 C27 C  0 1 Y N N N N N 10.367 26.226 7.749  7.017   -3.903 -2.711 C25 A1EFT 33 
A1EFT C27 C28 C  0 1 Y N N N N N 8.778  27.892 7.090  6.779   -3.263 -0.412 C27 A1EFT 34 
A1EFT CL1 CL1 CL 0 0 N N N N N N 6.043  26.059 2.984  9.344   1.187  0.974  CL1 A1EFT 35 
A1EFT F1  F1  F  0 1 N N N N N N 7.195  25.569 9.366  4.360   -1.441 -2.457 F1  A1EFT 36 
A1EFT O3  O3  O  0 1 N N N N N N 8.418  29.041 6.357  7.162   -3.376 0.885  O3  A1EFT 37 
A1EFT N   N5  N  0 1 N N N Y Y N 8.649  36.584 -1.229 -10.565 -3.584 -1.153 N   A1EFT 38 
A1EFT CA  C29 C  0 1 N N S N Y N 7.555  37.021 -2.086 -9.681  -3.867 -0.014 CA  A1EFT 39 
A1EFT C   C30 C  0 1 N N N N Y Y 7.519  38.544 -2.172 -10.467 -4.557 1.072  C   A1EFT 40 
A1EFT O   O4  O  0 1 N N N N Y Y 7.191  39.105 -3.217 -11.672 -4.473 1.092  O   A1EFT 41 
A1EFT CB  C31 C  0 1 N N N N N N 6.218  36.480 -1.579 -9.108  -2.556 0.525  CB  A1EFT 42 
A1EFT CG  C32 C  0 1 N N N N N N 5.090  36.567 -2.590 -8.209  -1.917 -0.535 CG  A1EFT 43 
A1EFT CD  C33 C  0 1 N N N N N N 3.879  35.798 -2.105 -7.636  -0.605 0.004  CD  A1EFT 44 
A1EFT NE  N6  N  0 1 N N N N N N 3.478  36.205 -0.765 -6.775  0.006  -1.012 NE  A1EFT 45 
A1EFT CZ  C34 C  0 1 N N N N N N 2.554  35.574 -0.009 -6.151  1.189  -0.753 CZ  A1EFT 46 
A1EFT NH1 N7  N  0 1 N N N N N N 2.100  34.502 -0.535 -6.271  1.847  0.380  NH1 A1EFT 47 
A1EFT NH2 N8  N  0 1 N N N N N N 2.142  35.823 1.210  -5.333  1.826  -1.641 NH2 A1EFT 48 
A1EFT H1  H1  H  0 1 N N N N N N 0.452  32.251 7.245  1.284   3.796  -0.650 H1  A1EFT 49 
A1EFT H18 H2  H  0 1 N N N N N N 3.261  31.828 4.918  -0.810  5.150  -0.168 H18 A1EFT 50 
A1EFT H4  H4  H  0 1 N N N N N N 4.728  31.230 1.699  -1.931  6.745  -0.924 H4  A1EFT 51 
A1EFT H5  H5  H  0 1 N N N N N N 4.032  30.926 3.327  -3.325  7.429  -0.052 H5  A1EFT 52 
A1EFT H6  H6  H  0 1 N N N N N N 2.962  30.955 1.884  -2.121  6.451  0.822  H6  A1EFT 53 
A1EFT H7  H7  H  0 1 N N N N N N 6.496  29.863 9.094  3.942   -1.107 2.671  H7  A1EFT 54 
A1EFT H8  H8  H  0 1 N N N N N N 5.341  29.495 10.419 2.506   -2.077 2.267  H8  A1EFT 55 
A1EFT H9  H9  H  0 1 N N N N N N 6.978  26.428 5.672  7.634   -1.019 0.463  H9  A1EFT 56 
A1EFT H10 H10 H  0 1 N N N N N N 9.641  24.741 9.111  5.700   -2.956 -4.103 H10 A1EFT 57 
A1EFT H11 H11 H  0 1 N N N N N N 10.810 27.830 6.396  8.215   -4.682 -1.122 H11 A1EFT 58 
A1EFT H12 H12 H  0 1 N N N N N N 9.048  30.847 5.601  7.941   -5.289 0.861  H12 A1EFT 59 
A1EFT H13 H13 H  0 1 N N N N N N 9.778  30.354 7.167  9.121   -3.978 0.627  H13 A1EFT 60 
A1EFT H14 H14 H  0 1 N N N N N N 10.281 29.541 5.646  8.433   -4.278 2.241  H14 A1EFT 61 
A1EFT H15 H15 H  0 1 N N N N N N -0.277 34.933 3.476  -3.203  0.945  -1.130 H15 A1EFT 62 
A1EFT H16 H16 H  0 1 N N N N N N -0.400 33.884 5.698  -0.757  0.932  -0.865 H16 A1EFT 63 
A1EFT H17 H17 H  0 1 N N N N N N 3.919  31.352 10.306 0.626   -0.917 1.638  H17 A1EFT 64 
A1EFT H21 H21 H  0 1 N N N N N N 3.191  29.572 4.871  4.857   2.978  1.232  H21 A1EFT 65 
A1EFT H22 H22 H  0 1 N N N N N N 3.951  28.048 3.074  7.302   3.141  1.327  H22 A1EFT 66 
A1EFT H23 H23 H  0 1 N N N N N N 11.361 25.807 7.703  7.516   -4.487 -3.471 H23 A1EFT 67 
A1EFT H   H24 H  0 1 N N N Y Y N 8.659  35.585 -1.183 -11.330 -2.986 -0.877 H   A1EFT 68 
A1EFT H2  H25 H  0 1 N N N Y Y N 9.517  36.909 -1.605 -10.049 -3.180 -1.920 H2  A1EFT 69 
A1EFT HA  H27 H  0 1 N N N N Y N 7.718  36.627 -3.100 -8.866  -4.514 -0.340 HA  A1EFT 70 
A1EFT HB2 H29 H  0 1 N N N N N N 5.928  37.056 -0.688 -9.924  -1.875 0.768  HB2 A1EFT 71 
A1EFT HB3 H30 H  0 1 N N N N N N 6.355  35.424 -1.304 -8.524  -2.757 1.423  HB3 A1EFT 72 
A1EFT HG2 H31 H  0 1 N N N N N N 5.428  36.142 -3.547 -7.393  -2.598 -0.778 HG2 A1EFT 73 
A1EFT HG3 H32 H  0 1 N N N N N N 4.814  37.622 -2.734 -8.793  -1.716 -1.433 HG3 A1EFT 74 
A1EFT HD2 H33 H  0 1 N N N N N N 3.043  35.978 -2.797 -8.452  0.075  0.247  HD2 A1EFT 75 
A1EFT HD3 H34 H  0 1 N N N N N N 4.120  34.725 -2.093 -7.051  -0.807 0.902  HD3 A1EFT 76 
A1EFT OXT O5  O  0 1 N Y N N Y Y 7.869  39.205 -1.073 -9.827  -5.264 2.016  OXT A1EFT 77 
A1EFT HE  H18 H  0 1 N N N N N N 3.920  37.013 -0.376 -6.650  -0.432 -1.868 HE  A1EFT 78 
A1EFT HXT H19 H  0 1 N Y N N Y Y 7.821  40.140 -1.236 -10.373 -5.688 2.692  HXT A1EFT 79 
A1EFT H19 H35 H  0 1 N N N N N N 0.537  34.944 1.526  -5.205  3.939  -1.504 H19 A1EFT 80 
A1EFT H3  H3  H  0 1 N N N N N N 2.216  36.670 1.736  -5.099  1.531  -2.535 H3  A1EFT 81 
# 
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 
A1EFT O   C   DOUB N N 1  
A1EFT CG  CD  SING N N 2  
A1EFT CG  CB  SING N N 3  
A1EFT C   CA  SING N N 4  
A1EFT CD  NE  SING N N 5  
A1EFT CA  CB  SING N N 6  
A1EFT CA  N   SING N N 7  
A1EFT NE  CZ  SING N N 8  
A1EFT NH1 CZ  DOUB N N 9  
A1EFT NH1 C8  SING N N 10 
A1EFT CZ  NH2 SING N N 11 
A1EFT O2  C8  DOUB N N 12 
A1EFT C8  C7  SING N N 13 
A1EFT NH2 C7  SING N N 14 
A1EFT C7  C6  SING N N 15 
A1EFT C13 O1  SING N N 16 
A1EFT O1  C5  SING N N 17 
A1EFT C6  C5  DOUB Y N 18 
A1EFT C6  C1  SING Y N 19 
A1EFT CL1 C20 SING N N 20 
A1EFT C5  C4  SING Y N 21 
A1EFT C1  C2  DOUB Y N 22 
A1EFT C19 C20 SING Y N 23 
A1EFT C19 C18 DOUB Y N 24 
A1EFT C20 C21 DOUB Y N 25 
A1EFT C4  C3  DOUB Y N 26 
A1EFT C2  C3  SING Y N 27 
A1EFT C18 C14 SING Y N 28 
A1EFT C3  N1  SING N N 29 
A1EFT C21 C15 SING Y N 30 
A1EFT C28 O3  SING N N 31 
A1EFT C14 C15 DOUB Y N 32 
A1EFT C14 C10 SING N N 33 
A1EFT O3  C27 SING N N 34 
A1EFT C15 C16 SING N N 35 
A1EFT N2  C10 SING Y N 36 
A1EFT N2  C9  DOUB Y N 37 
A1EFT N1  C9  SING N N 38 
A1EFT C26 C27 DOUB Y N 39 
A1EFT C26 C25 SING Y N 40 
A1EFT C27 C22 SING Y N 41 
A1EFT C10 C11 DOUB Y N 42 
A1EFT C9  N3  SING Y N 43 
A1EFT C25 C24 DOUB Y N 44 
A1EFT C16 C22 SING N N 45 
A1EFT C16 N4  DOUB N N 46 
A1EFT C22 C23 DOUB Y N 47 
A1EFT C24 C23 SING Y N 48 
A1EFT C11 C12 SING Y N 49 
A1EFT C11 C17 SING N N 50 
A1EFT C23 F1  SING N N 51 
A1EFT N3  C12 DOUB Y N 52 
A1EFT N4  C17 SING N N 53 
A1EFT N1  H1  SING N N 54 
A1EFT C4  H18 SING N N 55 
A1EFT C13 H4  SING N N 56 
A1EFT C13 H5  SING N N 57 
A1EFT C13 H6  SING N N 58 
A1EFT C17 H7  SING N N 59 
A1EFT C17 H8  SING N N 60 
A1EFT C21 H9  SING N N 61 
A1EFT C24 H10 SING N N 62 
A1EFT C26 H11 SING N N 63 
A1EFT C28 H12 SING N N 64 
A1EFT C28 H13 SING N N 65 
A1EFT C28 H14 SING N N 66 
A1EFT C1  H15 SING N N 67 
A1EFT C2  H16 SING N N 68 
A1EFT C12 H17 SING N N 69 
A1EFT C18 H21 SING N N 70 
A1EFT C19 H22 SING N N 71 
A1EFT C25 H23 SING N N 72 
A1EFT N   H   SING N N 73 
A1EFT N   H2  SING N N 74 
A1EFT CA  HA  SING N N 75 
A1EFT CB  HB2 SING N N 76 
A1EFT CB  HB3 SING N N 77 
A1EFT CG  HG2 SING N N 78 
A1EFT CG  HG3 SING N N 79 
A1EFT CD  HD2 SING N N 80 
A1EFT CD  HD3 SING N N 81 
A1EFT C   OXT SING N N 82 
A1EFT NE  HE  SING N N 83 
A1EFT OXT HXT SING N N 84 
A1EFT C7  H19 SING N N 85 
A1EFT NH2 H3  SING N N 86 
# 
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 
A1EFT InChI            InChI                1.06  "InChI=1S/C34H32ClFN8O5/c1-48-25-7-3-5-23(36)27(25)29-22-13-18(35)8-10-20(22)28-17(15-39-29)16-40-34(42-28)41-19-9-11-21(26(14-19)49-2)30-31(45)44-33(43-30)38-12-4-6-24(37)32(46)47/h3,5,7-11,13-14,16,24,30H,4,6,12,15,37H2,1-2H3,(H,46,47)(H,40,41,42)(H2,38,43,44,45)/t24-,30+/m0/s1" 
A1EFT InChIKey         InChI                1.06  CNANQAPNLZLTTG-QABMSTFYSA-N                                                                                                                                                                                                                                                               
A1EFT SMILES_CANONICAL CACTVS               3.385 "COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5OC)ccc1[C@H]6NC(=NC6=O)NCCC[C@H](N)C(O)=O"                                                                                                                                                                                                
A1EFT SMILES           CACTVS               3.385 "COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5OC)ccc1[CH]6NC(=NC6=O)NCCC[CH](N)C(O)=O"                                                                                                                                                                                                  
A1EFT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(c(c5)OC)[C@@H]6C(=O)N=C(N6)NCCC[C@@H](C(=O)O)N)F"                                                                                                                                                                                         
A1EFT SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(c(c5)OC)C6C(=O)N=C(N6)NCCCC(C(=O)O)N)F"                                                                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1EFT 
_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-5-[[(5~{R})-5-[4-[[9-chloranyl-7-(2-fluoranyl-6-methoxy-phenyl)-5~{H}-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxy-phenyl]-4-oxidanylidene-1,5-dihydroimidazol-2-yl]amino]pentanoic acid" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EFT 
_pdbx_chem_comp_pcm.modified_residue_id                ARG 
_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      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EFT "Create component"  2024-11-14 PDBC 
A1EFT "Modify descriptor" 2025-01-12 PDBC 
A1EFT "Modify name"       2025-01-13 PDBC 
A1EFT "Modify atom id"    2025-10-14 PDBC 
A1EFT "Initial release"   2025-10-22 RCSB 
# 
