data_P9U
# 
_chem_comp.id                                    P9U 
_chem_comp.name                                  "(2S)-2-[[(2S)-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H44 Cl N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2~{S})-2-[[(2~{S})-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-04 
_chem_comp.pdbx_modified_date                    2023-09-29 
_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                        710.258 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P9U 
_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        8B5F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
P9U C1  C1  C  0 1 N N N 12.914 5.759 -18.597 -8.393  0.986  -1.192 C1  P9U 1  
P9U C3  C2  C  0 1 N N N 12.135 4.123 -20.389 -8.282  -1.099 0.146  C3  P9U 2  
P9U C5  C3  C  0 1 Y N N 10.363 5.009 -21.940 -6.534  -2.426 1.349  C5  P9U 3  
P9U C6  C4  C  0 1 Y N N 9.937  5.983 -22.837 -5.825  -3.595 1.555  C6  P9U 4  
P9U N2  N1  N  0 1 N N N 8.440  3.262 -15.921 -2.900  0.842  -1.660 N2  P9U 5  
P9U C13 C5  C  0 1 N N N 8.890  6.231 -15.471 -4.924  2.390  1.142  C13 P9U 6  
P9U C12 C6  C  0 1 N N N 8.240  5.606 -16.690 -3.987  2.346  -0.066 C12 P9U 7  
P9U C9  C7  C  0 1 Y N N 12.436 6.274 -21.657 -7.762  -3.482 -0.415 C9  P9U 8  
P9U O4  O1  O  0 1 N N N 12.365 6.800 -18.222 -9.624  0.838  -1.706 O4  P9U 9  
P9U O1  O2  O  0 1 N N N 14.152 5.538 -18.718 -7.958  2.092  -0.975 O1  P9U 10 
P9U C2  C8  C  0 1 N N S 12.032 4.525 -18.881 -7.556  -0.228 -0.881 C2  P9U 11 
P9U C4  C9  C  0 1 Y N N 11.631 5.162 -21.350 -7.504  -2.371 0.366  C4  P9U 12 
P9U C8  C10 C  0 1 Y N N 11.994 7.237 -22.546 -7.056  -4.652 -0.206 C8  P9U 13 
P9U C7  C11 C  0 1 Y N N 10.752 7.097 -23.124 -6.086  -4.708 0.777  C7  P9U 14 
P9U N1  N2  N  0 1 N N N 10.637 4.674 -18.488 -6.264  0.197  -0.334 N1  P9U 15 
P9U C10 C12 C  0 1 N N N 10.243 4.213 -17.318 -5.254  0.521  -1.166 C10 P9U 16 
P9U O3  O3  O  0 1 N N N 11.017 3.716 -16.520 -5.425  0.494  -2.366 O3  P9U 17 
P9U C11 C13 C  0 1 N N S 8.731  4.224 -17.028 -3.913  0.916  -0.604 C11 P9U 18 
P9U C19 C14 C  0 1 N N N 8.370  2.004 -16.203 -1.598  0.718  -1.337 C19 P9U 19 
P9U O2  O4  O  0 1 N N N 8.572  1.577 -17.324 -1.270  0.576  -0.175 O2  P9U 20 
P9U C18 C15 C  0 1 N N N 7.854  7.174 -14.866 -5.176  3.846  1.540  C18 P9U 21 
P9U C17 C16 C  0 1 N N N 8.361  8.457 -14.229 -6.113  3.889  2.748  C17 P9U 22 
P9U C16 C17 C  0 1 N N N 9.585  9.078 -14.895 -5.470  3.144  3.920  C16 P9U 23 
P9U C15 C18 C  0 1 N N N 10.647 7.997 -14.877 -5.219  1.688  3.522  C15 P9U 24 
P9U C14 C19 C  0 1 N N N 10.172 6.944 -15.881 -4.281  1.645  2.313  C14 P9U 25 
P9U H1  H1  H  0 1 N N N 11.550 3.204 -20.540 -8.366  -0.557 1.088  H1  P9U 26 
P9U H2  H2  H  0 1 N N N 13.192 3.926 -20.620 -9.279  -1.341 -0.223 H2  P9U 27 
P9U H3  H3  H  0 1 N N N 9.739  4.160 -21.703 -6.333  -1.558 1.959  H3  P9U 28 
P9U H4  H4  H  0 1 N N N 8.975  5.885 -23.317 -5.067  -3.639 2.322  H4  P9U 29 
P9U H5  H5  H  0 1 N N N 8.303  3.585 -14.985 -3.167  0.883  -2.591 H5  P9U 30 
P9U H6  H6  H  0 1 N N N 9.131  5.443 -14.742 -5.871  1.915  0.885  H6  P9U 31 
P9U H7  H7  H  0 1 N N N 8.434  6.259 -17.554 -4.366  3.008  -0.845 H7  P9U 32 
P9U H8  H8  H  0 1 N N N 7.156  5.549 -16.509 -2.991  2.673  0.234  H8  P9U 33 
P9U H9  H9  H  0 1 N N N 13.407 6.377 -21.195 -8.520  -3.438 -1.183 H9  P9U 34 
P9U H10 H10 H  0 1 N N N 13.026 7.453 -18.024 -10.125 1.646  -1.885 H10 P9U 35 
P9U H11 H11 H  0 1 N N N 12.457 3.691 -18.304 -7.393  -0.801 -1.793 H11 P9U 36 
P9U H12 H12 H  0 1 N N N 12.615 8.088 -22.784 -7.258  -5.520 -0.816 H12 P9U 37 
P9U H13 H13 H  0 1 N N N 10.396 7.853 -23.808 -5.532  -5.621 0.937  H13 P9U 38 
P9U H14 H14 H  0 1 N N N 9.985  5.122 -19.100 -6.136  0.245  0.626  H14 P9U 39 
P9U H15 H15 H  0 1 N N N 8.209  3.882 -17.934 -3.644  0.237  0.206  H15 P9U 40 
P9U H17 H17 H  0 1 N N N 7.158  7.458 -15.669 -4.229  4.321  1.798  H17 P9U 41 
P9U H18 H18 H  0 1 N N N 7.311  6.613 -14.091 -5.634  4.377  0.706  H18 P9U 42 
P9U H19 H19 H  0 1 N N N 8.619  8.238 -13.182 -6.293  4.926  3.032  H19 P9U 43 
P9U H20 H20 H  0 1 N N N 7.547  9.196 -14.259 -7.060  3.414  2.491  H20 P9U 44 
P9U H21 H21 H  0 1 N N N 9.924  9.960 -14.331 -4.524  3.619  4.177  H21 P9U 45 
P9U H22 H22 H  0 1 N N N 9.353  9.372 -15.929 -6.138  3.175  4.781  H22 P9U 46 
P9U H23 H23 H  0 1 N N N 10.733 7.559 -13.872 -4.761  1.157  4.356  H23 P9U 47 
P9U H24 H24 H  0 1 N N N 11.620 8.409 -15.182 -6.165  1.213  3.264  H24 P9U 48 
P9U H25 H25 H  0 1 N N N 10.966 6.191 -15.994 -4.102  0.608  2.030  H25 P9U 49 
P9U H26 H26 H  0 1 N N N 9.998  7.441 -16.847 -3.335  2.120  2.571  H26 P9U 50 
P9U O5  O5  O  0 1 N Y N ?      ?     ?       -0.659  0.752  -2.301 O5  P9U 51 
P9U C21 C21 C  0 1 Y Y N ?      ?     ?       0.625   0.510  -1.922 C21 P9U 52 
P9U C22 C22 C  0 1 Y Y N ?      ?     ?       1.033   -0.786 -1.643 C22 P9U 53 
P9U C23 C23 C  0 1 Y Y N ?      ?     ?       2.336   -1.032 -1.258 C23 P9U 54 
P9U C24 C24 C  0 1 Y Y N ?      ?     ?       3.239   0.019  -1.150 C24 P9U 55 
P9U C25 C25 C  0 1 Y Y N ?      ?     ?       2.829   1.316  -1.430 C25 P9U 56 
P9U C26 C26 C  0 1 Y Y N ?      ?     ?       1.527   1.559  -1.821 C26 P9U 57 
P9U N3  N4  N  0 1 N Y N ?      ?     ?       4.561   -0.229 -0.759 N3  P9U 58 
P9U C27 C27 C  0 1 N Y N ?      ?     ?       5.379   0.799  -0.459 C27 P9U 59 
P9U CL1 CL1 CL 0 0 N Y N ?      ?     ?       2.847   -2.654 -0.908 CL1 P9U 60 
P9U O6  O6  O  0 1 N Y N ?      ?     ?       4.944   1.931  -0.427 O6  P9U 61 
P9U C28 C28 C  0 1 N Y N ?      ?     ?       6.834   0.542  -0.162 C28 P9U 62 
P9U C29 C29 C  0 1 N Y N ?      ?     ?       7.629   1.836  -0.352 C29 P9U 63 
P9U C30 C30 C  0 1 N Y N ?      ?     ?       6.983   0.060  1.282  C30 P9U 64 
P9U C31 C31 C  0 1 Y Y N ?      ?     ?       6.372   -1.311 1.419  C31 P9U 65 
P9U C32 C32 C  0 1 Y Y N ?      ?     ?       9.099   1.552  -0.176 C32 P9U 66 
P9U C33 C33 C  0 1 Y Y N ?      ?     ?       9.869   1.192  -1.266 C33 P9U 67 
P9U C34 C34 C  0 1 Y Y N ?      ?     ?       11.217  0.932  -1.104 C34 P9U 68 
P9U C35 C35 C  0 1 Y Y N ?      ?     ?       11.795  1.033  0.147  C35 P9U 69 
P9U C36 C36 C  0 1 Y Y N ?      ?     ?       11.026  1.395  1.237  C36 P9U 70 
P9U C37 C37 C  0 1 Y Y N ?      ?     ?       9.678   1.659  1.075  C37 P9U 71 
P9U C38 C38 C  0 1 Y Y N ?      ?     ?       7.102   -2.431 1.067  C38 P9U 72 
P9U C39 C39 C  0 1 Y Y N ?      ?     ?       6.541   -3.689 1.192  C39 P9U 73 
P9U C40 C40 C  0 1 Y Y N ?      ?     ?       5.252   -3.826 1.670  C40 P9U 74 
P9U C41 C41 C  0 1 Y Y N ?      ?     ?       4.522   -2.706 2.023  C41 P9U 75 
P9U C42 C42 C  0 1 Y Y N ?      ?     ?       5.084   -1.449 1.901  C42 P9U 76 
P9U H27 H27 H  0 1 N Y N ?      ?     ?       0.331   -1.603 -1.727 H27 P9U 77 
P9U H28 H28 H  0 1 N Y N ?      ?     ?       3.530   2.133  -1.347 H28 P9U 78 
P9U H29 H29 H  0 1 N Y N ?      ?     ?       1.208   2.568  -2.038 H29 P9U 79 
P9U H30 H30 H  0 1 N Y N ?      ?     ?       4.888   -1.141 -0.704 H30 P9U 80 
P9U H31 H31 H  0 1 N Y N ?      ?     ?       7.214   -0.221 -0.841 H31 P9U 81 
P9U H32 H32 H  0 1 N Y N ?      ?     ?       7.452   2.227  -1.354 H32 P9U 82 
P9U H33 H33 H  0 1 N Y N ?      ?     ?       7.310   2.570  0.387  H33 P9U 83 
P9U H34 H34 H  0 1 N Y N ?      ?     ?       8.041   0.014  1.543  H34 P9U 84 
P9U H35 H35 H  0 1 N Y N ?      ?     ?       6.474   0.753  1.951  H35 P9U 85 
P9U H36 H36 H  0 1 N Y N ?      ?     ?       9.417   1.113  -2.244 H36 P9U 86 
P9U H37 H37 H  0 1 N Y N ?      ?     ?       11.818  0.649  -1.956 H37 P9U 87 
P9U H38 H38 H  0 1 N Y N ?      ?     ?       12.848  0.829  0.273  H38 P9U 88 
P9U H39 H39 H  0 1 N Y N ?      ?     ?       11.477  1.473  2.215  H39 P9U 89 
P9U H40 H40 H  0 1 N Y N ?      ?     ?       9.077   1.941  1.926  H40 P9U 90 
P9U H41 H41 H  0 1 N Y N ?      ?     ?       8.110   -2.324 0.694  H41 P9U 91 
P9U H42 H42 H  0 1 N Y N ?      ?     ?       7.111   -4.564 0.917  H42 P9U 92 
P9U H43 H43 H  0 1 N Y N ?      ?     ?       4.813   -4.808 1.767  H43 P9U 93 
P9U H44 H44 H  0 1 N Y N ?      ?     ?       3.514   -2.813 2.395  H44 P9U 94 
P9U H45 H45 H  0 1 N Y N ?      ?     ?       4.514   -0.574 2.177  H45 P9U 95 
# 
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 
P9U C7  C6  DOUB Y N 1  
P9U C7  C8  SING Y N 2  
P9U C6  C5  SING Y N 3  
P9U C8  C9  DOUB Y N 4  
P9U C5  C4  DOUB Y N 5  
P9U C9  C4  SING Y N 6  
P9U C4  C3  SING N N 7  
P9U C3  C2  SING N N 8  
P9U C2  C1  SING N N 9  
P9U C2  N1  SING N N 10 
P9U O1  C1  DOUB N N 11 
P9U C1  O4  SING N N 12 
P9U N1  C10 SING N N 13 
P9U O2  C19 DOUB N N 14 
P9U C10 C11 SING N N 15 
P9U C10 O3  DOUB N N 16 
P9U C11 C12 SING N N 17 
P9U C11 N2  SING N N 18 
P9U C12 C13 SING N N 19 
P9U C19 N2  SING N N 20 
P9U C14 C13 SING N N 21 
P9U C14 C15 SING N N 22 
P9U C13 C18 SING N N 23 
P9U C16 C15 SING N N 24 
P9U C16 C17 SING N N 25 
P9U C18 C17 SING N N 26 
P9U C3  H1  SING N N 27 
P9U C3  H2  SING N N 28 
P9U C5  H3  SING N N 29 
P9U C6  H4  SING N N 30 
P9U N2  H5  SING N N 31 
P9U C13 H6  SING N N 32 
P9U C12 H7  SING N N 33 
P9U C12 H8  SING N N 34 
P9U C9  H9  SING N N 35 
P9U O4  H10 SING N N 36 
P9U C2  H11 SING N N 37 
P9U C8  H12 SING N N 38 
P9U C7  H13 SING N N 39 
P9U N1  H14 SING N N 40 
P9U C11 H15 SING N N 41 
P9U C18 H17 SING N N 42 
P9U C18 H18 SING N N 43 
P9U C17 H19 SING N N 44 
P9U C17 H20 SING N N 45 
P9U C16 H21 SING N N 46 
P9U C16 H22 SING N N 47 
P9U C15 H23 SING N N 48 
P9U C15 H24 SING N N 49 
P9U C14 H25 SING N N 50 
P9U C14 H26 SING N N 51 
P9U C19 O5  SING N N 52 
P9U O5  C21 SING N N 53 
P9U C21 C22 SING Y N 54 
P9U C22 C23 DOUB Y N 55 
P9U C23 C24 SING Y N 56 
P9U C24 C25 DOUB Y N 57 
P9U C25 C26 SING Y N 58 
P9U C26 C21 DOUB Y N 59 
P9U C24 N3  SING N N 60 
P9U N3  C27 SING N N 61 
P9U C23 CL1 SING N N 62 
P9U C27 O6  DOUB N N 63 
P9U C27 C28 SING N N 64 
P9U C28 C29 SING N N 65 
P9U C28 C30 SING N N 66 
P9U C30 C31 SING N N 67 
P9U C29 C32 SING N N 68 
P9U C32 C33 SING Y N 69 
P9U C33 C34 DOUB Y N 70 
P9U C34 C35 SING Y N 71 
P9U C35 C36 DOUB Y N 72 
P9U C36 C37 SING Y N 73 
P9U C37 C32 DOUB Y N 74 
P9U C31 C38 SING Y N 75 
P9U C38 C39 DOUB Y N 76 
P9U C39 C40 SING Y N 77 
P9U C40 C41 DOUB Y N 78 
P9U C41 C42 SING Y N 79 
P9U C42 C31 DOUB Y N 80 
P9U C22 H27 SING N N 81 
P9U C25 H28 SING N N 82 
P9U C26 H29 SING N N 83 
P9U N3  H30 SING N N 84 
P9U C28 H31 SING N N 85 
P9U C29 H32 SING N N 86 
P9U C29 H33 SING N N 87 
P9U C30 H34 SING N N 88 
P9U C30 H35 SING N N 89 
P9U C33 H36 SING N N 90 
P9U C34 H37 SING N N 91 
P9U C35 H38 SING N N 92 
P9U C36 H39 SING N N 93 
P9U C37 H40 SING N N 94 
P9U C38 H41 SING N N 95 
P9U C39 H42 SING N N 96 
P9U C40 H43 SING N N 97 
P9U C41 H44 SING N N 98 
P9U C42 H45 SING N N 99 
# 
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 
P9U InChI            InChI                1.06    "InChI=1S/C41H44ClN3O6/c42-34-27-33(21-22-35(34)43-38(46)32(23-28-13-5-1-6-14-28)24-29-15-7-2-8-16-29)51-41(50)45-36(25-30-17-9-3-10-18-30)39(47)44-37(40(48)49)26-31-19-11-4-12-20-31/h1-2,4-8,11-16,19-22,27,30,32,36-37H,3,9-10,17-18,23-26H2,(H,43,46)(H,44,47)(H,45,50)(H,48,49)/t36-,37-/m0/s1" 
P9U InChIKey         InChI                1.06    YPHQKMBBCYVKBP-BCRBLDSWSA-N                                                                                                                                                                                                                                                                           
P9U SMILES_CANONICAL CACTVS               3.385   "OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC2CCCCC2)NC(=O)Oc3ccc(NC(=O)C(Cc4ccccc4)Cc5ccccc5)c(Cl)c3"                                                                                                                                                                                                        
P9U SMILES           CACTVS               3.385   "OC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC2CCCCC2)NC(=O)Oc3ccc(NC(=O)C(Cc4ccccc4)Cc5ccccc5)c(Cl)c3"                                                                                                                                                                                                          
P9U SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@H](CC2CCCCC2)NC(=O)Oc3ccc(c(c3)Cl)NC(=O)C(Cc4ccccc4)Cc5ccccc5"                                                                                                                                                                                                     
P9U SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CC(Cc2ccccc2)C(=O)Nc3ccc(cc3Cl)OC(=O)NC(CC4CCCCC4)C(=O)NC(Cc5ccccc5)C(=O)O"                                                                                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           P9U 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-[[(2~{S})-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-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 
P9U "Create component" 2022-10-04 PDBE 
P9U "Initial release"  2023-10-04 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      P9U 
_pdbx_chem_comp_synonyms.name         "(2~{S})-2-[[(2~{S})-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
