data_I65
# 
_chem_comp.id                                    I65 
_chem_comp.name                                  "benzyl [(2S,3R)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H49 N5 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-10-13 
_chem_comp.pdbx_modified_date                    2023-01-20 
_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                        603.750 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I65 
_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        7SHA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
I65 N   N1  N 0 1 N N N -8.993  -18.408 -17.381 3.373  -0.284 -0.222 N   I65 1  
I65 C   C1  C 0 1 Y N N -5.928  -23.353 -20.007 10.155 1.947  0.442  C   I65 2  
I65 O   O1  O 0 1 N N N -7.069  -19.680 -16.798 5.611  0.273  -0.576 O   I65 3  
I65 C1  C2  C 0 1 Y N N -5.670  -22.045 -20.417 9.927  0.584  0.471  C1  I65 4  
I65 C10 C3  C 0 1 N N S -9.928  -13.908 -17.467 -1.378 0.630  0.179  C10 I65 5  
I65 C11 C4  C 0 1 N N N -11.406 -13.668 -17.253 -2.679 -0.041 -0.183 C11 I65 6  
I65 C12 C5  C 0 1 N N N -13.896 -13.717 -14.990 -6.076 0.170  -0.359 C12 I65 7  
I65 C13 C6  C 0 1 N N N -14.382 -14.887 -15.837 -6.011 -0.055 -1.870 C13 I65 8  
I65 C14 C7  C 0 1 N N N -15.259 -15.746 -14.937 -7.159 0.661  -2.535 C14 I65 9  
I65 C15 C8  C 0 1 N N N -13.503 -11.703 -16.309 -5.076 -1.830 0.607  C15 I65 10 
I65 C16 C9  C 0 1 N N N -12.471 -10.721 -16.844 -3.929 -2.547 1.272  C16 I65 11 
I65 C17 C10 C 0 1 N N N -13.088 -9.359  -16.699 -4.316 -4.005 1.525  C17 I65 12 
I65 C18 C11 C 0 1 N N R -11.124 -18.321 -18.529 1.903  -2.220 -0.494 C18 I65 13 
I65 C2  C12 C 0 1 Y N N -5.615  -21.008 -19.486 8.817  0.055  -0.160 C2  I65 14 
I65 C20 C13 C 0 1 N N N -11.377 -20.679 -19.172 1.056  -3.507 1.342  C20 I65 15 
I65 C21 C14 C 0 1 N N N -10.523 -21.378 -18.121 -0.388 -3.101 1.043  C21 I65 16 
I65 C22 C15 C 0 1 N N N -11.346 -21.441 -20.485 1.223  -3.730 2.846  C22 I65 17 
I65 C23 C16 C 0 1 N N N -12.821 -20.639 -18.679 1.386  -4.802 0.595  C23 I65 18 
I65 C24 C17 C 0 1 N N N -9.291  -12.770 -18.269 -1.449 2.113  -0.190 C24 I65 19 
I65 C25 C18 C 0 1 N N N -7.760  -12.836 -18.280 -2.495 2.807  0.685  C25 I65 20 
I65 C26 C19 C 0 1 N N N -7.209  -12.948 -16.862 -2.697 4.243  0.197  C26 I65 21 
I65 C27 C20 C 0 1 N N N -5.680  -12.987 -16.859 -3.743 4.937  1.072  C27 I65 22 
I65 C28 C21 C 0 1 N N N -5.091  -11.780 -17.584 -3.261 4.955  2.525  C28 I65 23 
I65 C29 C22 C 0 1 N N N -5.666  -11.635 -18.991 -3.059 3.519  3.013  C29 I65 24 
I65 C3  C23 C 0 1 Y N N -5.824  -21.283 -18.135 7.934  0.889  -0.820 C3  I65 25 
I65 C30 C24 C 0 1 N N N -7.194  -11.580 -18.945 -2.013 2.825  2.137  C30 I65 26 
I65 C4  C25 C 0 1 Y N N -6.080  -22.588 -17.721 8.162  2.252  -0.849 C4  I65 27 
I65 C5  C26 C 0 1 Y N N -6.128  -23.620 -18.661 9.273  2.781  -0.219 C5  I65 28 
I65 C6  C27 C 0 1 N N N -5.763  -20.164 -17.118 6.724  0.312  -1.507 C6  I65 29 
I65 C60 C28 C 0 1 N N N -12.117 -17.360 -19.180 3.034  -2.990 -1.180 C60 I65 30 
I65 C7  C29 C 0 1 N N N -7.747  -18.755 -17.689 4.445  -0.220 -1.036 C7  I65 31 
I65 C8  C30 C 0 1 N N S -9.823  -17.589 -18.234 2.078  -0.722 -0.750 C8  I65 32 
I65 C9  C31 C 0 1 N N N -10.131 -16.294 -17.544 0.973  0.037  -0.063 C9  I65 33 
I65 N1  N2  N 0 1 N N N -9.718  -15.177 -18.140 -0.281 -0.004 -0.556 N1  I65 34 
I65 N2  N3  N 0 1 N N N -11.777 -13.186 -16.062 -3.776 0.163  0.573  N2  I65 35 
I65 N3  N4  N 0 1 N N N -13.047 -12.850 -15.814 -4.961 -0.526 0.287  N3  I65 36 
I65 N4  N5  N 0 1 N N N -16.194 -16.491 -15.522 -7.305 0.603  -3.873 N4  I65 37 
I65 O1  O2  O 0 1 N N N -7.149  -18.341 -18.673 4.360  -0.605 -2.185 O1  I65 38 
I65 O2  O3  O 0 1 N N N -10.725 -16.279 -16.472 1.211  0.685  0.934  O2  I65 39 
I65 O3  O4  O 0 1 N N N -12.209 -13.922 -18.139 -2.738 -0.764 -1.155 O3  I65 40 
I65 O4  O5  O 0 1 N N N -15.092 -15.726 -13.726 -7.950 1.290  -1.865 O4  I65 41 
I65 O5  O6  O 0 1 N N N -14.703 -11.428 -16.321 -6.102 -2.427 0.360  O5  I65 42 
I65 O6  O7  O 0 1 N N N -10.829 -19.379 -19.437 1.941  -2.471 0.912  O6  I65 43 
I65 H1  H1  H 0 1 N N N -9.375  -18.730 -16.515 3.459  -0.045 0.714  H1  I65 44 
I65 H2  H2  H 0 1 N N N -5.972  -24.152 -20.732 11.021 2.361  0.938  H2  I65 45 
I65 H3  H3  H 0 1 N N N -5.511  -21.833 -21.464 10.617 -0.068 0.987  H3  I65 46 
I65 H4  H4  H 0 1 N N N -9.440  -13.942 -16.482 -1.204 0.530  1.250  H4  I65 47 
I65 H5  H5  H 0 1 N N N -14.760 -13.145 -14.622 -6.010 1.238  -0.147 H5  I65 48 
I65 H6  H6  H 0 1 N N N -13.316 -14.096 -14.136 -7.019 -0.218 0.027  H6  I65 49 
I65 H7  H7  H 0 1 N N N -14.965 -14.518 -16.694 -5.069 0.333  -2.256 H7  I65 50 
I65 H8  H8  H 0 1 N N N -13.525 -15.473 -16.202 -6.078 -1.122 -2.082 H8  I65 51 
I65 H9  H9  H 0 1 N N N -12.253 -10.932 -17.901 -3.053 -2.511 0.623  H9  I65 52 
I65 H10 H10 H 0 1 N N N -11.542 -10.785 -16.259 -3.698 -2.062 2.221  H10 I65 53 
I65 H11 H11 H 0 1 N N N -12.387 -8.597  -17.071 -5.191 -4.041 2.173  H11 I65 54 
I65 H12 H12 H 0 1 N N N -14.020 -9.315  -17.281 -4.546 -4.490 0.576  H12 I65 55 
I65 H13 H13 H 0 1 N Y N -13.309 -9.168  -15.639 -3.486 -4.523 2.005  H13 I65 56 
I65 H14 H14 H 0 1 N N N -11.549 -18.711 -17.593 0.945  -2.548 -0.896 H14 I65 57 
I65 H15 H15 H 0 1 N N N -5.412  -19.998 -19.810 8.640  -1.010 -0.137 H15 I65 58 
I65 H16 H16 H 0 1 N N N -10.560 -20.809 -17.180 -1.068 -3.843 1.462  H16 I65 59 
I65 H17 H17 H 0 1 N N N -10.909 -22.394 -17.951 -0.592 -2.128 1.491  H17 I65 60 
I65 H18 H18 H 0 1 N N N -9.483  -21.436 -18.473 -0.534 -3.043 -0.035 H18 I65 61 
I65 H19 H19 H 0 1 N N N -11.758 -22.450 -20.334 2.253  -4.019 3.059  H19 I65 62 
I65 H20 H20 H 0 1 N N N -11.950 -20.907 -21.233 0.988  -2.808 3.378  H20 I65 63 
I65 H21 H21 H 0 1 N N N -10.308 -21.519 -20.839 0.548  -4.520 3.174  H21 I65 64 
I65 H22 H22 H 0 1 N N N -12.869 -20.091 -17.727 1.250  -4.649 -0.475 H22 I65 65 
I65 H23 H23 H 0 1 N N N -13.449 -20.132 -19.426 2.421  -5.082 0.794  H23 I65 66 
I65 H24 H24 H 0 1 N N N -13.186 -21.666 -18.529 0.723  -5.597 0.936  H24 I65 67 
I65 H25 H25 H 0 1 N N N -9.598  -11.812 -17.825 -0.475 2.575  -0.028 H25 I65 68 
I65 H26 H26 H 0 1 N N N -9.653  -12.826 -19.306 -1.729 2.214  -1.239 H26 I65 69 
I65 H27 H27 H 0 1 N N N -7.445  -13.718 -18.857 -3.439 2.265  0.622  H27 I65 70 
I65 H28 H28 H 0 1 N N N -7.546  -12.079 -16.277 -1.753 4.784  0.260  H28 I65 71 
I65 H29 H29 H 0 1 N N N -7.591  -13.871 -16.401 -3.040 4.230  -0.837 H29 I65 72 
I65 H30 H30 H 0 1 N N N -5.344  -13.906 -17.362 -3.887 5.959  0.725  H30 I65 73 
I65 H31 H31 H 0 1 N N N -5.324  -12.988 -15.818 -4.687 4.395  1.009  H31 I65 74 
I65 H32 H32 H 0 1 N N N -4.000  -11.903 -17.655 -2.317 5.496  2.588  H32 I65 75 
I65 H33 H33 H 0 1 N N N -5.321  -10.871 -17.009 -4.006 5.449  3.148  H33 I65 76 
I65 H34 H34 H 0 1 N N N -5.353  -12.496 -19.600 -2.716 3.532  4.047  H34 I65 77 
I65 H35 H35 H 0 1 N N N -5.284  -10.708 -19.444 -4.003 2.977  2.950  H35 I65 78 
I65 H36 H36 H 0 1 N N N -7.506  -10.695 -18.371 -1.870 1.802  2.485  H36 I65 79 
I65 H37 H37 H 0 1 N N N -7.584  -11.508 -19.971 -1.070 3.366  2.201  H37 I65 80 
I65 H38 H38 H 0 1 N N N -6.241  -22.802 -16.675 7.472  2.904  -1.365 H38 I65 81 
I65 H39 H39 H 0 1 N N N -6.322  -24.632 -18.338 9.448  3.847  -0.238 H39 I65 82 
I65 H40 H40 H 0 1 N N N -5.285  -20.539 -16.201 6.947  -0.698 -1.850 H40 I65 83 
I65 H41 H41 H 0 1 N N N -5.166  -19.337 -17.530 6.460  0.935  -2.362 H41 I65 84 
I65 H42 H42 H 0 1 N N N -12.347 -16.542 -18.482 3.985  -2.732 -0.713 H42 I65 85 
I65 H43 H43 H 0 1 N N N -11.677 -16.945 -20.099 2.858  -4.061 -1.079 H43 I65 86 
I65 H44 H44 H 0 1 N N N -13.042 -17.901 -19.428 3.065  -2.726 -2.237 H44 I65 87 
I65 H45 H45 H 0 1 N N N -9.304  -17.383 -19.182 2.039  -0.530 -1.822 H45 I65 88 
I65 H46 H46 H 0 1 N N N -9.272  -15.212 -19.034 -0.456 -0.454 -1.397 H46 I65 89 
I65 H47 H47 H 0 1 N N N -11.091 -13.075 -15.343 -3.744 0.788  1.314  H47 I65 90 
I65 H48 H48 H 0 1 N N N -16.795 -17.065 -14.967 -6.672 0.100  -4.409 H48 I65 91 
I65 H49 H49 H 0 1 N N N -16.295 -16.476 -16.517 -8.043 1.064  -4.301 H49 I65 92 
# 
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 
I65 C22 C20 SING N N 1  
I65 C1  C   DOUB Y N 2  
I65 C1  C2  SING Y N 3  
I65 C   C5  SING Y N 4  
I65 C2  C3  DOUB Y N 5  
I65 O6  C20 SING N N 6  
I65 O6  C18 SING N N 7  
I65 C60 C18 SING N N 8  
I65 C20 C23 SING N N 9  
I65 C20 C21 SING N N 10 
I65 C29 C30 SING N N 11 
I65 C29 C28 SING N N 12 
I65 C30 C25 SING N N 13 
I65 O1  C7  DOUB N N 14 
I65 C5  C4  DOUB Y N 15 
I65 C18 C8  SING N N 16 
I65 C25 C24 SING N N 17 
I65 C25 C26 SING N N 18 
I65 C24 C10 SING N N 19 
I65 C8  C9  SING N N 20 
I65 C8  N   SING N N 21 
I65 N1  C9  SING N N 22 
I65 N1  C10 SING N N 23 
I65 O3  C11 DOUB N N 24 
I65 C3  C4  SING Y N 25 
I65 C3  C6  SING N N 26 
I65 C7  N   SING N N 27 
I65 C7  O   SING N N 28 
I65 C28 C27 SING N N 29 
I65 C9  O2  DOUB N N 30 
I65 C10 C11 SING N N 31 
I65 C11 N2  SING N N 32 
I65 C6  O   SING N N 33 
I65 C26 C27 SING N N 34 
I65 C16 C17 SING N N 35 
I65 C16 C15 SING N N 36 
I65 O5  C15 DOUB N N 37 
I65 C15 N3  SING N N 38 
I65 N2  N3  SING N N 39 
I65 C13 C12 SING N N 40 
I65 C13 C14 SING N N 41 
I65 N3  C12 SING N N 42 
I65 N4  C14 SING N N 43 
I65 C14 O4  DOUB N N 44 
I65 N   H1  SING N N 45 
I65 C   H2  SING N N 46 
I65 C1  H3  SING N N 47 
I65 C10 H4  SING N N 48 
I65 C12 H5  SING N N 49 
I65 C12 H6  SING N N 50 
I65 C13 H7  SING N N 51 
I65 C13 H8  SING N N 52 
I65 C16 H9  SING N N 53 
I65 C16 H10 SING N N 54 
I65 C17 H11 SING N N 55 
I65 C17 H12 SING N N 56 
I65 C17 H13 SING N N 57 
I65 C18 H14 SING N N 58 
I65 C2  H15 SING N N 59 
I65 C21 H16 SING N N 60 
I65 C21 H17 SING N N 61 
I65 C21 H18 SING N N 62 
I65 C22 H19 SING N N 63 
I65 C22 H20 SING N N 64 
I65 C22 H21 SING N N 65 
I65 C23 H22 SING N N 66 
I65 C23 H23 SING N N 67 
I65 C23 H24 SING N N 68 
I65 C24 H25 SING N N 69 
I65 C24 H26 SING N N 70 
I65 C25 H27 SING N N 71 
I65 C26 H28 SING N N 72 
I65 C26 H29 SING N N 73 
I65 C27 H30 SING N N 74 
I65 C27 H31 SING N N 75 
I65 C28 H32 SING N N 76 
I65 C28 H33 SING N N 77 
I65 C29 H34 SING N N 78 
I65 C29 H35 SING N N 79 
I65 C30 H36 SING N N 80 
I65 C30 H37 SING N N 81 
I65 C4  H38 SING N N 82 
I65 C5  H39 SING N N 83 
I65 C6  H40 SING N N 84 
I65 C6  H41 SING N N 85 
I65 C60 H42 SING N N 86 
I65 C60 H43 SING N N 87 
I65 C60 H44 SING N N 88 
I65 C8  H45 SING N N 89 
I65 N1  H46 SING N N 90 
I65 N2  H47 SING N N 91 
I65 N4  H48 SING N N 92 
I65 N4  H49 SING N N 93 
# 
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 
I65 SMILES           ACDLabs              12.01 "CCC(=O)N(CCC(N)=O)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)CC1CCCCC1"                                                                                                                                                                                           
I65 InChI            InChI                1.03  "InChI=1S/C31H49N5O7/c1-6-26(38)36(18-17-25(32)37)35-28(39)24(19-22-13-9-7-10-14-22)33-29(40)27(21(2)43-31(3,4)5)34-30(41)42-20-23-15-11-8-12-16-23/h8,11-12,15-16,21-22,24,27H,6-7,9-10,13-14,17-20H2,1-5H3,(H2,32,37)(H,33,40)(H,34,41)(H,35,39)/t21-,24+,27+/m1/s1" 
I65 InChIKey         InChI                1.03  OLDUWPOLRQOLGJ-QURRFSBHSA-N                                                                                                                                                                                                                                            
I65 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N(CCC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)OC(C)(C)C"                                                                                                                                                                             
I65 SMILES           CACTVS               3.385 "CCC(=O)N(CCC(N)=O)NC(=O)[CH](CC1CCCCC1)NC(=O)[CH](NC(=O)OCc2ccccc2)[CH](C)OC(C)(C)C"                                                                                                                                                                                  
I65 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(CCC(=O)N)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCc2ccccc2"                                                                                                                                                                              
I65 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(CCC(=O)N)NC(=O)C(CC1CCCCC1)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCc2ccccc2"                                                                                                                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
I65 "SYSTEMATIC NAME" ACDLabs              12.01 "benzyl [(2S,3R)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)"                                                    
I65 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) ~{N}-[(2~{S},3~{R})-1-[[(2~{S})-1-[2-(3-azanyl-3-oxidanylidene-propyl)-2-propanoyl-hydrazinyl]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-butan-2-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
I65 "Create component" 2021-10-13 RCSB 
I65 "Initial release"  2023-01-25 RCSB 
# 
