data_A1H7L
# 
_chem_comp.id                                    A1H7L 
_chem_comp.name                                  "(2~{S})-2-[[(3~{R})-3-[[(2~{R})-2-[(2-cyanopyridin-4-yl)carbonylamino]hexanoyl]amino]-4-(1~{H}-indol-3-yl)butanoyl]amino]-3-pyridin-4-yl-propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H35 N7 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-09-27 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        609.675 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H7L 
_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        9EOX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H7L N1  N1  N 0 1 N N N N N N -20.680 -15.581 61.878 2.487  0.739  0.092  N1  A1H7L 1  
A1H7L N3  N2  N 0 1 N N N N N N -17.335 -16.615 55.637 8.988  3.824  -0.017 N3  A1H7L 2  
A1H7L C4  C1  C 0 1 N N N N N N -19.096 -15.116 63.678 0.327  1.882  -0.007 C4  A1H7L 3  
A1H7L C5  C2  C 0 1 N N R N N N -20.534 -14.975 63.185 1.196  0.770  -0.599 C5  A1H7L 4  
A1H7L C6  C3  C 0 1 N N N N N N -20.195 -14.996 60.775 3.483  1.557  -0.303 C6  A1H7L 5  
A1H7L C7  C4  C 0 1 Y N N N N N -19.759 -15.890 59.646 4.788  1.526  0.396  C7  A1H7L 6  
A1H7L C8  C5  C 0 1 Y N N N N N -20.138 -17.228 59.585 5.008  0.655  1.468  C8  A1H7L 7  
A1H7L C10 C6  C 0 1 Y N N N N N -18.739 -16.181 57.513 7.044  2.301  0.689  C10 A1H7L 8  
A1H7L C13 C7  C 0 1 N N N N N N -21.482 -15.664 64.158 0.501  -0.556 -0.425 C13 A1H7L 9  
A1H7L C15 C8  C 0 1 N N N N N N -24.681 -15.282 62.370 -2.897 -1.855 -0.952 C15 A1H7L 10 
A1H7L C17 C9  C 0 1 N N S N N N -24.639 -17.091 59.319 -5.199 0.156  1.353  C17 A1H7L 11 
A1H7L C20 C10 C 0 1 Y N N N N N -24.492 -14.946 56.754 -6.259 1.388  -1.527 C20 A1H7L 12 
A1H7L C21 C11 C 0 1 Y N N N N N -24.168 -13.713 56.224 -5.983 2.290  -2.536 C21 A1H7L 13 
A1H7L C22 C12 C 0 1 Y N N N N N -22.016 -13.891 56.939 -5.584 3.972  -1.013 C22 A1H7L 14 
A1H7L C24 C13 C 0 1 N N N N N N -25.016 -18.567 59.567 -5.473 -0.703 2.561  C24 A1H7L 15 
A1H7L C26 C14 C 0 1 Y N N N N N -23.713 -14.416 66.047 0.569  -3.311 -1.666 C26 A1H7L 16 
A1H7L C28 C15 C 0 1 Y N N N N N -22.135 -13.840 67.611 2.534  -4.211 -0.897 C28 A1H7L 17 
A1H7L C1  C16 C 0 1 N N N N N N -16.621 -12.240 64.143 0.748  5.710  0.012  C1  A1H7L 18 
A1H7L C2  C17 C 0 1 N N N N N N -17.641 -13.285 64.505 0.104  4.352  0.298  C2  A1H7L 19 
A1H7L C3  C18 C 0 1 N N N N N N -18.184 -13.963 63.289 0.972  3.240  -0.293 C3  A1H7L 20 
A1H7L O1  O1  O 0 1 N N N N N N -20.178 -13.776 60.649 3.309  2.320  -1.232 O1  A1H7L 21 
A1H7L C9  C19 C 0 1 Y N N N N N -19.768 -17.977 58.487 6.241  0.654  2.096  C9  A1H7L 22 
A1H7L N2  N3  N 0 1 Y N N N N N -19.077 -17.478 57.458 7.205  1.457  1.701  N2  A1H7L 23 
A1H7L C11 C20 C 0 1 Y N N N N N -19.042 -15.358 58.582 5.835  2.361  -0.001 C11 A1H7L 24 
A1H7L C12 C21 C 0 1 N N N N N N -17.945 -15.719 56.387 8.128  3.150  0.295  C12 A1H7L 25 
A1H7L O2  O2  O 0 1 N N N N N N -21.047 -15.967 65.263 1.032  -1.440 0.213  O2  A1H7L 26 
A1H7L N4  N4  N 0 1 N N N N N N -22.753 -15.892 63.785 -0.711 -0.759 -0.979 N4  A1H7L 27 
A1H7L C14 C22 C 0 1 N N R N N N -23.746 -14.855 63.517 -1.386 -2.049 -0.811 C14 A1H7L 28 
A1H7L C16 C23 C 0 1 N N N N N N -24.265 -16.563 61.686 -3.400 -0.991 0.176  C16 A1H7L 29 
A1H7L O3  O3  O 0 1 N N N N N N -24.185 -17.605 62.312 -2.626 -0.571 1.010  O3  A1H7L 30 
A1H7L N5  N5  N 0 1 N N N N N N -23.892 -16.477 60.412 -4.710 -0.684 0.257  N5  A1H7L 31 
A1H7L C18 C24 C 0 1 N N N N N N -23.838 -17.057 58.001 -6.489 0.856  0.922  C18 A1H7L 32 
A1H7L C19 C25 C 0 1 Y N N N N N -23.530 -15.685 57.434 -6.191 1.808  -0.207 C19 A1H7L 33 
A1H7L N6  N6  N 0 1 Y N N N N N -22.950 -13.176 56.300 -5.658 3.537  -2.256 N6  A1H7L 34 
A1H7L C23 C26 C 0 1 Y N N N N N -22.257 -15.122 57.511 -5.841 3.125  0.048  C23 A1H7L 35 
A1H7L O4  O4  O 0 1 N N N N N N -24.131 -19.421 59.362 -5.280 -1.895 2.511  O4  A1H7L 36 
A1H7L O5  O5  O 0 1 N N N N N N -26.205 -18.818 59.898 -5.932 -0.144 3.692  O5  A1H7L 37 
A1H7L C25 C27 C 0 1 N N N N N N -24.540 -14.497 64.797 -0.895 -3.025 -1.881 C25 A1H7L 38 
A1H7L C27 C28 C 0 1 Y N N N N N -23.799 -15.230 67.137 1.600  -2.689 -2.261 C27 A1H7L 39 
A1H7L N7  N7  N 0 1 Y N N N N N -22.863 -14.892 68.077 2.782  -3.214 -1.814 N7  A1H7L 40 
A1H7L C29 C29 C 0 1 Y N N N N N -21.088 -13.143 68.205 3.355  -5.052 -0.152 C29 A1H7L 41 
A1H7L C30 C30 C 0 1 Y N N N N N -20.529 -12.110 67.488 2.793  -5.974 0.704  C30 A1H7L 42 
A1H7L C31 C31 C 0 1 Y N N N N N -20.996 -11.769 66.222 1.414  -6.073 0.831  C31 A1H7L 43 
A1H7L C32 C32 C 0 1 Y N N N N N -22.025 -12.466 65.631 0.590  -5.258 0.108  C32 A1H7L 44 
A1H7L C33 C33 C 0 1 Y N N N N N -22.628 -13.515 66.329 1.138  -4.316 -0.765 C33 A1H7L 45 
A1H7L H1  H1  H 0 1 N N N N N N -21.154 -16.458 61.797 2.624  0.133  0.837  H1  A1H7L 46 
A1H7L H3  H3  H 0 1 N N N N N N -19.114 -15.186 64.776 -0.664 1.849  -0.460 H3  A1H7L 47 
A1H7L H4  H4  H 0 1 N N N N N N -18.677 -16.043 63.258 0.240  1.741  1.070  H4  A1H7L 48 
A1H7L H5  H5  H 0 1 N N N N N N -20.790 -13.906 63.134 1.356  0.960  -1.660 H5  A1H7L 49 
A1H7L H6  H6  H 0 1 N N N N N N -20.712 -17.673 60.384 4.224  -0.009 1.803  H6  A1H7L 50 
A1H7L H7  H7  H 0 1 N N N N N N -24.698 -14.478 61.619 -3.114 -1.372 -1.904 H7  A1H7L 51 
A1H7L H8  H8  H 0 1 N N N N N N -25.692 -15.421 62.781 -3.392 -2.825 -0.915 H8  A1H7L 52 
A1H7L H9  H9  H 0 1 N N N N N N -25.570 -16.527 59.162 -4.446 0.903  1.602  H9  A1H7L 53 
A1H7L H10 H10 H 0 1 N N N N N N -25.492 -15.337 56.641 -6.528 0.369  -1.763 H10 A1H7L 54 
A1H7L H11 H11 H 0 1 N N N N N N -24.943 -13.153 55.721 -6.034 1.971  -3.567 H11 A1H7L 55 
A1H7L H12 H12 H 0 1 N N N N N N -21.019 -13.481 57.010 -5.311 4.999  -0.823 H12 A1H7L 56 
A1H7L H13 H13 H 0 1 N N N N N N -16.243 -11.762 65.059 1.740  5.743  0.464  H13 A1H7L 57 
A1H7L H14 H14 H 0 1 N N N N N N -15.786 -12.713 63.606 0.836  5.851  -1.065 H14 A1H7L 58 
A1H7L H15 H15 H 0 1 N N N N N N -17.088 -11.480 63.499 0.130  6.502  0.433  H15 A1H7L 59 
A1H7L H16 H16 H 0 1 N N N N N N -18.469 -12.804 65.046 0.017  4.211  1.375  H16 A1H7L 60 
A1H7L H17 H17 H 0 1 N N N N N N -17.168 -14.038 65.153 -0.888 4.318  -0.154 H17 A1H7L 61 
A1H7L H18 H18 H 0 1 N N N N N N -17.348 -14.351 62.688 1.963  3.274  0.159  H18 A1H7L 62 
A1H7L H19 H19 H 0 1 N N N N N N -18.756 -13.235 62.695 1.059  3.381  -1.371 H19 A1H7L 63 
A1H7L H20 H20 H 0 1 N N N N N N -20.051 -19.019 58.458 6.416  -0.017 2.925  H20 A1H7L 64 
A1H7L H21 H21 H 0 1 N N N N N N -18.728 -14.325 58.589 5.706  3.048  -0.825 H21 A1H7L 65 
A1H7L H23 H23 H 0 1 N N N N N N -23.041 -16.844 63.683 -1.135 -0.052 -1.490 H23 A1H7L 66 
A1H7L H24 H24 H 0 1 N N N N N N -23.220 -13.945 63.192 -1.161 -2.450 0.178  H24 A1H7L 67 
A1H7L H25 H25 H 0 1 N N N N N N -23.060 -15.967 60.193 -5.329 -1.020 -0.410 H25 A1H7L 68 
A1H7L H26 H26 H 0 1 N N N N N N -24.415 -17.610 57.245 -7.213 0.112  0.589  H26 A1H7L 69 
A1H7L H27 H27 H 0 1 N N N N N N -22.880 -17.568 58.178 -6.901 1.411  1.766  H27 A1H7L 70 
A1H7L H28 H28 H 0 1 N N N N N N -21.462 -15.649 58.017 -5.778 3.487  1.064  H28 A1H7L 71 
A1H7L H29 H29 H 0 1 N N N N N N -26.323 -19.758 59.967 -6.093 -0.736 4.440  H29 A1H7L 72 
A1H7L H30 H30 H 0 1 N N N N N N -25.020 -13.520 64.640 -1.038 -2.586 -2.868 H30 A1H7L 73 
A1H7L H31 H31 H 0 1 N N N N N N -25.313 -15.265 64.947 -1.460 -3.955 -1.812 H31 A1H7L 74 
A1H7L H32 H32 H 0 1 N N N N N N -24.511 -16.035 67.245 1.509  -1.893 -2.985 H32 A1H7L 75 
A1H7L H33 H33 H 0 1 N N N N N N -22.735 -15.343 68.960 3.663  -2.926 -2.100 H33 A1H7L 76 
A1H7L H34 H34 H 0 1 N N N N N N -20.728 -13.402 69.190 4.429  -4.983 -0.244 H34 A1H7L 77 
A1H7L H35 H35 H 0 1 N N N N N N -19.710 -11.552 67.917 3.431  -6.626 1.281  H35 A1H7L 78 
A1H7L H36 H36 H 0 1 N N N N N N -20.543 -10.943 65.694 0.989  -6.801 1.506  H36 A1H7L 79 
A1H7L H37 H37 H 0 1 N N N N N N -22.362 -12.205 64.639 -0.482 -5.341 0.213  H37 A1H7L 80 
# 
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 
A1H7L N3  C12 TRIP N N 1  
A1H7L C21 N6  DOUB Y N 2  
A1H7L C21 C20 SING Y N 3  
A1H7L N6  C22 SING Y N 4  
A1H7L C12 C10 SING N N 5  
A1H7L C20 C19 DOUB Y N 6  
A1H7L C22 C23 DOUB Y N 7  
A1H7L C19 C23 SING Y N 8  
A1H7L C19 C18 SING N N 9  
A1H7L N2  C10 DOUB Y N 10 
A1H7L N2  C9  SING Y N 11 
A1H7L C10 C11 SING Y N 12 
A1H7L C18 C17 SING N N 13 
A1H7L C9  C8  DOUB Y N 14 
A1H7L C11 C7  DOUB Y N 15 
A1H7L C17 C24 SING N N 16 
A1H7L C17 N5  SING N N 17 
A1H7L O4  C24 DOUB N N 18 
A1H7L C24 O5  SING N N 19 
A1H7L C8  C7  SING Y N 20 
A1H7L C7  C6  SING N N 21 
A1H7L N5  C16 SING N N 22 
A1H7L O1  C6  DOUB N N 23 
A1H7L C6  N1  SING N N 24 
A1H7L C16 O3  DOUB N N 25 
A1H7L C16 C15 SING N N 26 
A1H7L N1  C5  SING N N 27 
A1H7L C15 C14 SING N N 28 
A1H7L C5  C4  SING N N 29 
A1H7L C5  C13 SING N N 30 
A1H7L C3  C4  SING N N 31 
A1H7L C3  C2  SING N N 32 
A1H7L C14 N4  SING N N 33 
A1H7L C14 C25 SING N N 34 
A1H7L N4  C13 SING N N 35 
A1H7L C1  C2  SING N N 36 
A1H7L C13 O2  DOUB N N 37 
A1H7L C25 C26 SING N N 38 
A1H7L C32 C31 DOUB Y N 39 
A1H7L C32 C33 SING Y N 40 
A1H7L C26 C33 SING Y N 41 
A1H7L C26 C27 DOUB Y N 42 
A1H7L C31 C30 SING Y N 43 
A1H7L C33 C28 DOUB Y N 44 
A1H7L C27 N7  SING Y N 45 
A1H7L C30 C29 DOUB Y N 46 
A1H7L C28 N7  SING Y N 47 
A1H7L C28 C29 SING Y N 48 
A1H7L N1  H1  SING N N 49 
A1H7L C4  H3  SING N N 50 
A1H7L C4  H4  SING N N 51 
A1H7L C5  H5  SING N N 52 
A1H7L C8  H6  SING N N 53 
A1H7L C15 H7  SING N N 54 
A1H7L C15 H8  SING N N 55 
A1H7L C17 H9  SING N N 56 
A1H7L C20 H10 SING N N 57 
A1H7L C21 H11 SING N N 58 
A1H7L C22 H12 SING N N 59 
A1H7L C1  H13 SING N N 60 
A1H7L C1  H14 SING N N 61 
A1H7L C1  H15 SING N N 62 
A1H7L C2  H16 SING N N 63 
A1H7L C2  H17 SING N N 64 
A1H7L C3  H18 SING N N 65 
A1H7L C3  H19 SING N N 66 
A1H7L C9  H20 SING N N 67 
A1H7L C11 H21 SING N N 68 
A1H7L N4  H23 SING N N 69 
A1H7L C14 H24 SING N N 70 
A1H7L N5  H25 SING N N 71 
A1H7L C18 H26 SING N N 72 
A1H7L C18 H27 SING N N 73 
A1H7L C23 H28 SING N N 74 
A1H7L O5  H29 SING N N 75 
A1H7L C25 H30 SING N N 76 
A1H7L C25 H31 SING N N 77 
A1H7L C27 H32 SING N N 78 
A1H7L N7  H33 SING N N 79 
A1H7L C29 H34 SING N N 80 
A1H7L C30 H35 SING N N 81 
A1H7L C31 H36 SING N N 82 
A1H7L C32 H37 SING N N 83 
# 
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 
A1H7L InChI            InChI                1.06  "InChI=1S/C33H35N7O5/c1-2-3-7-28(40-31(42)22-11-14-36-25(16-22)19-34)32(43)38-24(17-23-20-37-27-8-5-4-6-26(23)27)18-30(41)39-29(33(44)45)15-21-9-12-35-13-10-21/h4-6,8-14,16,20,24,28-29,37H,2-3,7,15,17-18H2,1H3,(H,38,43)(H,39,41)(H,40,42)(H,44,45)/t24-,28-,29+/m1/s1" 
A1H7L InChIKey         InChI                1.06  VEFWZDZSXQXSNX-USOMCTOXSA-N                                                                                                                                                                                                                                                
A1H7L SMILES_CANONICAL CACTVS               3.385 "CCCC[C@@H](NC(=O)c1ccnc(c1)C#N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc2ccncc2)C(O)=O)Cc3c[nH]c4ccccc34"                                                                                                                                                                             
A1H7L SMILES           CACTVS               3.385 "CCCC[CH](NC(=O)c1ccnc(c1)C#N)C(=O)N[CH](CC(=O)N[CH](Cc2ccncc2)C(O)=O)Cc3c[nH]c4ccccc34"                                                                                                                                                                                   
A1H7L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC[C@H](C(=O)N[C@H](Cc1c[nH]c2c1cccc2)CC(=O)N[C@@H](Cc3ccncc3)C(=O)O)NC(=O)c4ccnc(c4)C#N"                                                                                                                                                                               
A1H7L SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCC(C(=O)NC(Cc1c[nH]c2c1cccc2)CC(=O)NC(Cc3ccncc3)C(=O)O)NC(=O)c4ccnc(c4)C#N"                                                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H7L 
_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-[[(3~{R})-3-[[(2~{R})-2-[(2-cyanopyridin-4-yl)carbonylamino]hexanoyl]amino]-4-(1~{H}-indol-3-yl)butanoyl]amino]-3-pyridin-4-yl-propanoic 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 
A1H7L "Create component"   2024-04-03 PDBE 
A1H7L "Initial release"    2024-09-04 RCSB 
A1H7L "Obsolete component" 2024-09-04 PDBE 
A1H7L "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H7L 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_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               C12 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
