data_UTF
# 
_chem_comp.id                                    UTF 
_chem_comp.name                                  "(9~{S},12~{R},19~{S})-9-[[4-[[(2~{S})-2-cyclohexyl-2-(2-phenylethanoylamino)ethanoyl]amino]phenyl]methyl]-12-methyl-7,10,13,21-tetrakis(oxidanylidene)-8,11,14,20-tetrazaspiro[4.17]docosane-19-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C43 H58 N6 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-13 
_chem_comp.pdbx_modified_date                    2023-12-01 
_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                        786.956 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UTF 
_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        8CDG 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
UTF N   N1  N 0 1 N N N N N N -21.765 -8.378  -23.582 -7.241 -1.879 -0.533 N   UTF 1   
UTF CA  C1  C 0 1 N N S N N N -22.758 -8.008  -24.550 -7.959 -1.760 0.757  CA  UTF 2   
UTF C   C2  C 0 1 N N N N N N -22.342 -6.837  -25.407 -8.817 -2.981 0.972  C   UTF 3   
UTF O   O1  O 0 1 N N N N N N -21.229 -6.330  -25.101 -9.254 -3.287 2.204  O   UTF 4   
UTF CB  C3  C 0 1 N N N N N N -24.080 -7.569  -23.973 -8.848 -0.515 0.710  CB  UTF 5   
UTF CG  C4  C 0 1 N N N N N N -23.966 -6.304  -23.159 -8.035 0.710  1.133  CG  UTF 6   
UTF CD  C5  C 0 1 N N N N N N -25.278 -5.825  -22.590 -8.755 1.983  0.685  CD  UTF 7   
UTF CE  C6  C 0 1 N N N N N N -25.921 -6.738  -21.576 -8.255 3.170  1.512  CE  UTF 8   
UTF NZ  N2  N 0 1 N N N N N N -25.412 -6.587  -20.241 -7.276 3.931  0.700  NZ  UTF 9   
UTF OXT O2  O 0 1 N N N N N N -23.165 -6.526  -26.311 -9.111 -3.685 0.035  OXT UTF 10  
UTF C1  C7  C 0 1 N N N N N N -26.345 -8.015  -17.081 -4.689 5.751  0.745  C1  UTF 11  
UTF C10 C8  C 0 1 Y N N N N N -19.869 -9.559  -16.923 0.233  1.902  -1.066 C10 UTF 12  
UTF C11 C9  C 0 1 Y N N N N N -18.545 -9.197  -16.902 0.672  1.108  -2.109 C11 UTF 13  
UTF C12 C10 C 0 1 Y N N N N N -17.558 -10.141 -16.768 1.866  0.421  -2.002 C12 UTF 14  
UTF C13 C11 C 0 1 Y N N N N N -17.905 -11.464 -16.649 2.625  0.528  -0.844 C13 UTF 15  
UTF C15 C12 C 0 1 N N N N N N -16.684 -13.435 -17.386 4.863  0.377  -0.052 C15 UTF 16  
UTF C17 C13 C 0 1 N N S N N N -15.322 -14.019 -17.185 6.201  -0.317 -0.028 C17 UTF 17  
UTF C2  C14 C 0 1 N N R N N N -25.428 -7.170  -17.927 -4.904 4.358  0.147  C2  UTF 18  
UTF C20 C15 C 0 1 N N N N N N -15.088 -15.652 -15.415 8.518  0.437  0.012  C20 UTF 19  
UTF C22 C16 C 0 1 N N N N N N -14.969 -17.127 -15.222 9.584  1.415  0.433  C22 UTF 20  
UTF C23 C17 C 0 1 Y N N N N N -15.506 -17.518 -13.890 10.918 0.968  -0.106 C23 UTF 21  
UTF C24 C18 C 0 1 Y N N N N N -16.748 -18.093 -13.797 11.340 1.399  -1.350 C24 UTF 22  
UTF C25 C19 C 0 1 Y N N N N N -17.270 -18.464 -12.582 12.564 0.989  -1.845 C25 UTF 23  
UTF C26 C20 C 0 1 Y N N N N N -16.536 -18.256 -11.441 13.366 0.148  -1.096 C26 UTF 24  
UTF C27 C21 C 0 1 Y N N N N N -15.291 -17.681 -11.525 12.944 -0.282 0.148  C27 UTF 25  
UTF C28 C22 C 0 1 Y N N N N N -14.775 -17.312 -12.745 11.722 0.132  0.645  C28 UTF 26  
UTF C29 C23 C 0 1 N N N N N N -14.607 -14.088 -18.511 6.155  -1.480 0.965  C29 UTF 27  
UTF C30 C24 C 0 1 N N N N N N -13.212 -14.618 -18.280 5.967  -0.933 2.382  C30 UTF 28  
UTF C31 C25 C 0 1 N N N N N N -12.359 -14.558 -19.523 5.921  -2.096 3.375  C31 UTF 29  
UTF C32 C26 C 0 1 N N N N N N -12.322 -13.168 -20.103 7.231  -2.882 3.301  C32 UTF 30  
UTF C33 C27 C 0 1 N N N N N N -13.714 -12.652 -20.362 7.419  -3.429 1.884  C33 UTF 31  
UTF C34 C28 C 0 1 N N N N N N -14.566 -12.707 -19.118 7.465  -2.266 0.891  C34 UTF 32  
UTF C35 C29 C 0 1 Y N N N N N -19.228 -11.840 -16.663 2.181  1.327  0.202  C35 UTF 33  
UTF C36 C30 C 0 1 Y N N N N N -20.212 -10.886 -16.803 0.987  2.011  0.088  C36 UTF 34  
UTF C38 C31 C 0 1 N N N N N N -22.089 -9.162  -19.840 -2.623 -0.581 -0.915 C38 UTF 35  
UTF C40 C32 C 0 1 N N N N N N -22.225 -10.179 -20.923 -2.665 -1.842 -1.735 C40 UTF 36  
UTF C41 C33 C 0 1 N N N N N N -20.930 -10.730 -21.466 -4.023 -2.529 -1.604 C41 UTF 37  
UTF C42 C34 C 0 1 N N N N N N -20.019 -11.265 -20.386 -4.124 -3.643 -2.659 C42 UTF 38  
UTF C43 C35 C 0 1 N N N N N N -20.420 -12.700 -20.173 -3.776 -4.961 -1.957 C43 UTF 39  
UTF C44 C36 C 0 1 N N N N N N -20.755 -13.179 -21.557 -3.614 -4.659 -0.463 C44 UTF 40  
UTF C45 C37 C 0 1 N N N N N N -21.254 -11.959 -22.289 -4.129 -3.227 -0.244 C45 UTF 41  
UTF C46 C38 C 0 1 N N N N N N -20.258 -9.732  -22.374 -5.153 -1.526 -1.802 C46 UTF 42  
UTF C47 C39 C 0 1 N N N N N N -20.936 -9.464  -23.675 -5.965 -1.383 -0.542 C47 UTF 43  
UTF C5  C40 C 0 1 N N N N N N -23.064 -7.710  -17.586 -3.493 2.577  -0.678 C5  UTF 44  
UTF C50 C41 C 0 1 N N N N N N -26.199 -6.734  -19.130 -5.962 3.629  0.937  C50 UTF 45  
UTF C7  C42 C 0 1 N N S N N N -22.268 -8.961  -17.387 -2.213 1.782  -0.670 C7  UTF 46  
UTF C9  C43 C 0 1 N N N N N N -20.876 -8.472  -17.075 -1.066 2.655  -1.189 C9  UTF 47  
UTF N14 N3  N 0 1 N N N N N N -16.884 -12.408 -16.501 3.834  -0.167 -0.732 N14 UTF 48  
UTF N19 N4  N 0 1 N N N N N N -15.572 -15.333 -16.657 7.237  0.635  0.382  N19 UTF 49  
UTF N37 N5  N 0 1 N N N N N N -22.273 -9.721  -18.605 -2.374 0.604  -1.555 N37 UTF 50  
UTF N4  N6  N 0 1 N N N N N N -24.241 -7.912  -18.257 -3.643 3.592  0.218  N4  UTF 51  
UTF O16 O3  O 0 1 N N N N N N -17.480 -13.842 -18.220 4.713  1.425  0.540  O16 UTF 52  
UTF O21 O4  O 0 1 N N N N N N -14.780 -14.848 -14.548 8.813  -0.529 -0.661 O21 UTF 53  
UTF O39 O5  O 0 1 N N N N N N -21.844 -7.985  -20.060 -2.800 -0.609 0.284  O39 UTF 54  
UTF O48 O6  O 0 1 N N N N N N -20.755 -10.143 -24.675 -5.499 -0.840 0.437  O48 UTF 55  
UTF O51 O7  O 0 1 N N N N N N -27.404 -6.535  -19.094 -5.652 2.796  1.762  O51 UTF 56  
UTF O6  O8  O 0 1 N N N N N N -22.675 -6.627  -17.176 -4.374 2.316  -1.470 O6  UTF 57  
UTF H1  H1  H 0 1 N N N N N N -21.671 -7.796  -22.774 -7.645 -2.287 -1.317 H1  UTF 58  
UTF H2  H2  H 0 1 N N N N N N -22.945 -8.865  -25.214 -7.244 -1.670 1.574  H2  UTF 59  
UTF H3  H3  H 0 1 N N N N N N -21.041 -5.603  -25.683 -9.800 -4.080 2.292  H3  UTF 60  
UTF H4  H4  H 0 1 N N N N N N -24.784 -7.394  -24.799 -9.221 -0.372 -0.304 H4  UTF 61  
UTF H5  H5  H 0 1 N N N N N N -24.466 -8.371  -23.326 -9.689 -0.645 1.392  H5  UTF 62  
UTF H6  H6  H 0 1 N N N N N N -23.274 -6.490  -22.325 -7.926 0.716  2.218  H6  UTF 63  
UTF H7  H7  H 0 1 N N N N N N -23.558 -5.512  -23.804 -7.049 0.674  0.669  H7  UTF 64  
UTF H8  H8  H 0 1 N N N N N N -25.102 -4.853  -22.107 -8.546 2.165  -0.370 H8  UTF 65  
UTF H9  H9  H 0 1 N N N N N N -25.983 -5.697  -23.425 -9.828 1.865  0.828  H9  UTF 66  
UTF H10 H10 H 0 1 N N N N N N -27.001 -6.529  -21.559 -9.096 3.814  1.770  H10 UTF 67  
UTF H11 H11 H 0 1 N N N N N N -25.754 -7.778  -21.893 -7.781 2.809  2.424  H11 UTF 68  
UTF H12 H12 H 0 1 N N N N N N -24.445 -6.366  -20.118 -7.548 4.595  0.047  H12 UTF 69  
UTF H13 H13 H 0 1 N N N N N N -25.807 -8.354  -16.183 -4.371 5.655  1.783  H13 UTF 70  
UTF H14 H14 H 0 1 N N N N N N -27.220 -7.419  -16.781 -3.921 6.275  0.177  H14 UTF 71  
UTF H15 H15 H 0 1 N N N N N N -26.678 -8.888  -17.661 -5.621 6.313  0.701  H15 UTF 72  
UTF H16 H16 H 0 1 N N N N N N -18.276 -8.155  -16.992 0.081  1.024  -3.009 H16 UTF 73  
UTF H17 H17 H 0 1 N N N N N N -16.519 -9.846  -16.756 2.208  -0.199 -2.817 H17 UTF 74  
UTF H18 H18 H 0 1 N N N N N N -14.745 -13.408 -16.475 6.431  -0.697 -1.023 H18 UTF 75  
UTF H19 H19 H 0 1 N N N N N N -25.149 -6.277  -17.349 -5.222 4.452  -0.891 H19 UTF 76  
UTF H20 H20 H 0 1 N N N N N N -15.539 -17.643 -16.009 9.345  2.404  0.040  H20 UTF 77  
UTF H21 H21 H 0 1 N N N N N N -13.910 -17.417 -15.286 9.628  1.458  1.522  H21 UTF 78  
UTF H22 H22 H 0 1 N N N N N N -17.325 -18.257 -14.695 10.714 2.056  -1.935 H22 UTF 79  
UTF H23 H23 H 0 1 N N N N N N -18.249 -18.915 -12.525 12.893 1.325  -2.817 H23 UTF 80  
UTF H24 H24 H 0 1 N N N N N N -16.936 -18.544 -10.480 14.322 -0.173 -1.482 H24 UTF 81  
UTF H25 H25 H 0 1 N N N N N N -14.714 -17.518 -10.627 13.570 -0.939 0.733  H25 UTF 82  
UTF H26 H26 H 0 1 N N N N N N -13.796 -16.860 -12.803 11.394 -0.201 1.619  H26 UTF 83  
UTF H27 H27 H 0 1 N N N N N N -15.150 -14.768 -19.185 5.322  -2.137 0.716  H27 UTF 84  
UTF H28 H28 H 0 1 N N N N N N -13.282 -15.665 -17.950 6.800  -0.276 2.631  H28 UTF 85  
UTF H29 H29 H 0 1 N N N N N N -12.732 -14.017 -17.493 5.034  -0.373 2.435  H29 UTF 86  
UTF H30 H30 H 0 1 N N N N N N -12.773 -15.247 -20.274 5.787  -1.707 4.384  H30 UTF 87  
UTF H31 H31 H 0 1 N N N N N N -11.334 -14.866 -19.268 5.088  -2.754 3.126  H31 UTF 88  
UTF H32 H32 H 0 1 N N N N N N -11.764 -13.189 -21.051 8.064  -2.225 3.550  H32 UTF 89  
UTF H33 H33 H 0 1 N N N N N N -11.816 -12.496 -19.394 7.198  -3.711 4.008  H33 UTF 90  
UTF H34 H34 H 0 1 N N N N N N -13.650 -11.609 -20.705 8.352  -3.989 1.831  H34 UTF 91  
UTF H35 H35 H 0 1 N N N N N N -14.183 -13.267 -21.144 6.586  -4.086 1.635  H35 UTF 92  
UTF H36 H36 H 0 1 N N N N N N -14.154 -12.007 -18.376 7.598  -2.655 -0.118 H36 UTF 93  
UTF H37 H37 H 0 1 N N N N N N -15.591 -12.405 -19.378 8.298  -1.608 1.140  H37 UTF 94  
UTF H38 H38 H 0 1 N N N N N N -19.495 -12.882 -16.564 2.770  1.412  1.104  H38 UTF 95  
UTF H39 H39 H 0 1 N N N N N N -21.251 -11.179 -16.819 0.642  2.632  0.901  H39 UTF 96  
UTF H40 H40 H 0 1 N N N N N N -22.771 -9.714  -21.757 -2.483 -1.597 -2.784 H40 UTF 97  
UTF H41 H41 H 0 1 N N N N N N -22.811 -11.021 -20.525 -1.883 -2.522 -1.390 H41 UTF 98  
UTF H42 H42 H 0 1 N N N N N N -18.969 -11.206 -20.709 -5.137 -3.689 -3.052 H42 UTF 99  
UTF H43 H43 H 0 1 N N N N N N -20.150 -10.690 -19.457 -3.414 -3.452 -3.461 H43 UTF 100 
UTF H44 H44 H 0 1 N N N N N N -21.295 -12.770 -19.510 -4.583 -5.679 -2.101 H44 UTF 101 
UTF H45 H45 H 0 1 N N N N N N -19.589 -13.281 -19.746 -2.845 -5.358 -2.356 H45 UTF 102 
UTF H46 H46 H 0 1 N N N N N N -21.537 -13.952 -21.519 -4.205 -5.356 0.125  H46 UTF 103 
UTF H47 H47 H 0 1 N N N N N N -19.860 -13.586 -22.051 -2.565 -4.716 -0.184 H47 UTF 104 
UTF H48 H48 H 0 1 N N N N N N -20.760 -11.888 -23.269 -3.513 -2.721 0.493  H48 UTF 105 
UTF H49 H49 H 0 1 N N N N N N -22.342 -12.032 -22.431 -5.165 -3.273 0.083  H49 UTF 106 
UTF H50 H50 H 0 1 N N N N N N -19.247 -10.106 -22.593 -4.738 -0.554 -2.076 H50 UTF 107 
UTF H51 H51 H 0 1 N N N N N N -20.187 -8.779  -21.830 -5.805 -1.865 -2.611 H51 UTF 108 
UTF H52 H52 H 0 1 N N N N N N -22.668 -9.545  -16.545 -1.990 1.458  0.346  H52 UTF 109 
UTF H53 H53 H 0 1 N N N N N N -20.551 -7.812  -17.892 -1.013 3.571  -0.601 H53 UTF 110 
UTF H54 H54 H 0 1 N N N N N N -20.913 -7.901  -16.135 -1.244 2.904  -2.235 H54 UTF 111 
UTF H55 H55 H 0 1 N N N N N N -16.272 -12.330 -15.714 3.932  -1.040 -1.143 H55 UTF 112 
UTF H56 H56 H 0 1 N N N N N N -16.091 -16.003 -17.188 7.001  1.407  0.920  H56 UTF 113 
UTF H57 H57 H 0 1 N N N N N N -22.418 -10.709 -18.548 -2.307 0.666  -2.522 H57 UTF 114 
UTF H58 H58 H 0 1 N N N N N N -24.276 -8.590  -18.992 -2.957 3.802  0.872  H58 UTF 115 
# 
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 
UTF OXT C   DOUB N N 1   
UTF C   O   SING N N 2   
UTF C   CA  SING N N 3   
UTF O48 C47 DOUB N N 4   
UTF CA  CB  SING N N 5   
UTF CA  N   SING N N 6   
UTF CB  CG  SING N N 7   
UTF C47 N   SING N N 8   
UTF C47 C46 SING N N 9   
UTF CG  CD  SING N N 10  
UTF CD  CE  SING N N 11  
UTF C46 C41 SING N N 12  
UTF C45 C44 SING N N 13  
UTF C45 C41 SING N N 14  
UTF CE  NZ  SING N N 15  
UTF C44 C43 SING N N 16  
UTF C41 C40 SING N N 17  
UTF C41 C42 SING N N 18  
UTF C40 C38 SING N N 19  
UTF C42 C43 SING N N 20  
UTF C33 C32 SING N N 21  
UTF C33 C34 SING N N 22  
UTF NZ  C50 SING N N 23  
UTF C32 C31 SING N N 24  
UTF O39 C38 DOUB N N 25  
UTF C38 N37 SING N N 26  
UTF C31 C30 SING N N 27  
UTF C50 O51 DOUB N N 28  
UTF C50 C2  SING N N 29  
UTF C34 C29 SING N N 30  
UTF N37 C7  SING N N 31  
UTF C29 C30 SING N N 32  
UTF C29 C17 SING N N 33  
UTF N4  C2  SING N N 34  
UTF N4  C5  SING N N 35  
UTF O16 C15 DOUB N N 36  
UTF C2  C1  SING N N 37  
UTF C5  C7  SING N N 38  
UTF C5  O6  DOUB N N 39  
UTF C7  C9  SING N N 40  
UTF C15 C17 SING N N 41  
UTF C15 N14 SING N N 42  
UTF C17 N19 SING N N 43  
UTF C9  C10 SING N N 44  
UTF C10 C11 DOUB Y N 45  
UTF C10 C36 SING Y N 46  
UTF C11 C12 SING Y N 47  
UTF C36 C35 DOUB Y N 48  
UTF C12 C13 DOUB Y N 49  
UTF C35 C13 SING Y N 50  
UTF N19 C20 SING N N 51  
UTF C13 N14 SING N N 52  
UTF C20 C22 SING N N 53  
UTF C20 O21 DOUB N N 54  
UTF C22 C23 SING N N 55  
UTF C23 C24 DOUB Y N 56  
UTF C23 C28 SING Y N 57  
UTF C24 C25 SING Y N 58  
UTF C28 C27 DOUB Y N 59  
UTF C25 C26 DOUB Y N 60  
UTF C27 C26 SING Y N 61  
UTF N   H1  SING N N 62  
UTF CA  H2  SING N N 63  
UTF O   H3  SING N N 64  
UTF CB  H4  SING N N 65  
UTF CB  H5  SING N N 66  
UTF CG  H6  SING N N 67  
UTF CG  H7  SING N N 68  
UTF CD  H8  SING N N 69  
UTF CD  H9  SING N N 70  
UTF CE  H10 SING N N 71  
UTF CE  H11 SING N N 72  
UTF NZ  H12 SING N N 73  
UTF C1  H13 SING N N 74  
UTF C1  H14 SING N N 75  
UTF C1  H15 SING N N 76  
UTF C11 H16 SING N N 77  
UTF C12 H17 SING N N 78  
UTF C17 H18 SING N N 79  
UTF C2  H19 SING N N 80  
UTF C22 H20 SING N N 81  
UTF C22 H21 SING N N 82  
UTF C24 H22 SING N N 83  
UTF C25 H23 SING N N 84  
UTF C26 H24 SING N N 85  
UTF C27 H25 SING N N 86  
UTF C28 H26 SING N N 87  
UTF C29 H27 SING N N 88  
UTF C30 H28 SING N N 89  
UTF C30 H29 SING N N 90  
UTF C31 H30 SING N N 91  
UTF C31 H31 SING N N 92  
UTF C32 H32 SING N N 93  
UTF C32 H33 SING N N 94  
UTF C33 H34 SING N N 95  
UTF C33 H35 SING N N 96  
UTF C34 H36 SING N N 97  
UTF C34 H37 SING N N 98  
UTF C35 H38 SING N N 99  
UTF C36 H39 SING N N 100 
UTF C40 H40 SING N N 101 
UTF C40 H41 SING N N 102 
UTF C42 H42 SING N N 103 
UTF C42 H43 SING N N 104 
UTF C43 H44 SING N N 105 
UTF C43 H45 SING N N 106 
UTF C44 H46 SING N N 107 
UTF C44 H47 SING N N 108 
UTF C45 H48 SING N N 109 
UTF C45 H49 SING N N 110 
UTF C46 H50 SING N N 111 
UTF C46 H51 SING N N 112 
UTF C7  H52 SING N N 113 
UTF C9  H53 SING N N 114 
UTF C9  H54 SING N N 115 
UTF N14 H55 SING N N 116 
UTF N19 H56 SING N N 117 
UTF N37 H57 SING N N 118 
UTF N4  H58 SING N N 119 
# 
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 
UTF InChI            InChI                1.06  "InChI=1S/C43H58N6O8/c1-28-39(53)44-23-11-8-16-33(42(56)57)47-36(51)26-43(21-9-10-22-43)27-37(52)48-34(40(54)45-28)24-30-17-19-32(20-18-30)46-41(55)38(31-14-6-3-7-15-31)49-35(50)25-29-12-4-2-5-13-29/h2,4-5,12-13,17-20,28,31,33-34,38H,3,6-11,14-16,21-27H2,1H3,(H,44,53)(H,45,54)(H,46,55)(H,47,51)(H,48,52)(H,49,50)(H,56,57)/t28-,33+,34+,38+/m1/s1" 
UTF InChIKey         InChI                1.06  LUYWYJLWEKKDHF-GNAOABQFSA-N                                                                                                                                                                                                                                                                                                                                
UTF SMILES_CANONICAL CACTVS               3.385 "C[C@H]1NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H](NC(=O)Cc3ccccc3)C4CCCCC4)cc2)NC(=O)CC5(CCCC5)CC(=O)N[C@@H](CCCCNC1=O)C(O)=O"                                                                                                                                                                                                                                       
UTF SMILES           CACTVS               3.385 "C[CH]1NC(=O)[CH](Cc2ccc(NC(=O)[CH](NC(=O)Cc3ccccc3)C4CCCCC4)cc2)NC(=O)CC5(CCCC5)CC(=O)N[CH](CCCCNC1=O)C(O)=O"                                                                                                                                                                                                                                             
UTF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1C(=O)NCCCC[C@H](NC(=O)CC2(CCCC2)CC(=O)N[C@H](C(=O)N1)Cc3ccc(cc3)NC(=O)[C@H](C4CCCCC4)NC(=O)Cc5ccccc5)C(=O)O"                                                                                                                                                                                                                                      
UTF SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(=O)NCCCCC(NC(=O)CC2(CCCC2)CC(=O)NC(C(=O)N1)Cc3ccc(cc3)NC(=O)C(C4CCCCC4)NC(=O)Cc5ccccc5)C(=O)O"                                                                                                                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           UTF 
_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        "(9~{S},12~{R},19~{S})-9-[[4-[[(2~{S})-2-cyclohexyl-2-(2-phenylethanoylamino)ethanoyl]amino]phenyl]methyl]-12-methyl-7,10,13,21-tetrakis(oxidanylidene)-8,11,14,20-tetrazaspiro[4.17]docosane-19-carboxylic 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 
UTF "Create component" 2023-02-13 PDBE 
UTF "Initial release"  2023-12-06 RCSB 
# 
