data_UA9
# 
_chem_comp.id                                    UA9 
_chem_comp.name                                  "[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-5-oxidanylidene-2-(phenylmethyl)-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S})-2-(dimethylamino)-3-phenyl-propanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H56 N4 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-31 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        704.895 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UA9 
_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        8CD9 
_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_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 
UA9 O7  O1  O 0 1 N N N N N N -16.388 16.869 -21.287 -6.710  -1.839 1.659  O7  UA9 1   
UA9 C6  C1  C 0 1 N N N N N N -16.827 16.555 -20.165 -6.140  -1.449 0.662  C6  UA9 2   
UA9 N3  N1  N 0 1 N N N N N N -17.168 17.561 -19.310 -6.800  -0.696 -0.240 N3  UA9 3   
UA9 C40 C2  C 0 1 N N N N N N -17.669 17.506 -17.973 -6.311  -0.235 -1.406 C40 UA9 4   
UA9 O6  O2  O 0 1 N N N N N N -17.948 16.463 -17.401 -5.181  -0.443 -1.808 O6  UA9 5   
UA9 C39 C3  C 0 1 N N N N N N -17.781 18.883 -17.475 -7.278  0.518  -2.100 C39 UA9 6   
UA9 C37 C4  C 0 1 N N N N N N -17.314 19.716 -18.453 -8.427  0.568  -1.402 C37 UA9 7   
UA9 O5  O3  O 0 1 N N N N N N -17.213 21.055 -18.511 -9.563  1.199  -1.759 O5  UA9 8   
UA9 C38 C5  C 0 1 N N N N N N -15.970 21.656 -18.954 -9.556  1.902  -3.030 C38 UA9 9   
UA9 C29 C6  C 0 1 N N S N N N -16.861 18.964 -19.696 -8.191  -0.229 -0.138 C29 UA9 10  
UA9 C30 C7  C 0 1 N N N N N N -17.499 19.608 -20.983 -8.363  0.664  1.093  C30 UA9 11  
UA9 C31 C8  C 0 1 Y N N N N N -18.678 19.056 -21.788 -7.411  1.829  1.005  C31 UA9 12  
UA9 C36 C9  C 0 1 Y N N N N N -18.539 18.994 -23.200 -6.187  1.770  1.644  C36 UA9 13  
UA9 C35 C10 C 0 1 Y N N N N N -19.566 18.520 -24.037 -5.311  2.836  1.560  C35 UA9 14  
UA9 C34 C11 C 0 1 Y N N N N N -20.774 18.103 -23.468 -5.660  3.961  0.836  C34 UA9 15  
UA9 C33 C12 C 0 1 Y N N N N N -20.927 18.166 -22.075 -6.885  4.020  0.197  C33 UA9 16  
UA9 C32 C13 C 0 1 Y N N N N N -19.901 18.647 -21.237 -7.760  2.954  0.282  C32 UA9 17  
UA9 C3  C14 C 0 1 N N N N N N -16.911 15.103 -19.748 -4.693  -1.801 0.435  C3  UA9 18  
UA9 C8  C15 C 0 1 N N N N N N -16.641 14.282 -21.042 -4.186  -2.653 1.601  C8  UA9 19  
UA9 C1  C16 C 0 1 N N S N N N -17.962 13.890 -21.794 -2.764  -3.130 1.304  C1  UA9 20  
UA9 C2  C17 C 0 1 N N N N N N -18.917 15.063 -22.155 -2.258  -3.984 2.469  C2  UA9 21  
UA9 N1  N2  N 0 1 N N N N N N -18.722 12.882 -21.034 -1.885  -1.971 1.131  N1  UA9 22  
UA9 C7  C18 C 0 1 N N N N N N -19.079 11.683 -21.557 -0.793  -2.063 0.347  C7  UA9 23  
UA9 O2  O4  O 0 1 N N N N N N -18.799 11.324 -22.703 -0.595  -3.070 -0.300 O2  UA9 24  
UA9 C9  C19 C 0 1 N N S N N N -19.827 10.656 -20.666 0.181   -0.916 0.273  C9  UA9 25  
UA9 C5  C20 C 0 1 N N N N N N -18.827 9.565  -20.261 -0.368  0.160  -0.665 C5  UA9 26  
UA9 C4  C21 C 0 1 N N N N N N -19.396 8.496  -19.335 -1.640  0.760  -0.064 C4  UA9 27  
UA9 C12 C22 C 0 1 N N N N N N -18.537 7.221  -19.449 -1.306  1.435  1.268  C12 UA9 28  
UA9 C11 C23 C 0 1 N N N N N N -19.554 8.962  -17.877 -2.220  1.796  -1.029 C11 UA9 29  
UA9 N2  N3  N 0 1 N N N N N N -21.034 10.169 -21.328 1.467   -1.400 -0.237 N2  UA9 30  
UA9 C13 C24 C 0 1 N N N N N N -22.063 10.980 -21.649 2.610   -0.787 0.130  C13 UA9 31  
UA9 O3  O5  O 0 1 N N N N N N -22.069 12.183 -21.323 2.570   0.218  0.807  O3  UA9 32  
UA9 C14 C25 C 0 1 N N S N N N -23.199 10.355 -22.482 3.939   -1.352 -0.303 C14 UA9 33  
UA9 C15 C26 C 0 1 N N N N N N -22.857 10.447 -23.964 4.090   -2.774 0.242  C15 UA9 34  
UA9 C16 C27 C 0 1 N N N N N N -23.911 9.880  -24.935 5.381   -3.392 -0.299 C16 UA9 35  
UA9 C17 C28 C 0 1 N N N N N N -23.340 9.817  -26.350 5.597   -4.765 0.341  C17 UA9 36  
UA9 C10 C29 C 0 1 N N N N N N -24.454 8.502  -24.525 5.275   -3.549 -1.817 C10 UA9 37  
UA9 O4  O6  O 0 1 N N N N N N -24.462 11.095 -22.259 5.010   -0.519 0.215  O4  UA9 38  
UA9 C18 C30 C 0 1 N N N N N N -24.974 11.319 -21.013 6.139   -0.457 -0.510 C18 UA9 39  
UA9 O1  O7  O 0 1 N N N N N N -24.528 10.766 -20.003 6.228   -1.079 -1.542 O1  UA9 40  
UA9 C19 C31 C 0 1 N N S N N N -26.165 12.350 -21.032 7.293   0.387  -0.035 C19 UA9 41  
UA9 N4  N4  N 0 1 N N N N N N -26.731 12.667 -19.672 8.545   -0.131 -0.604 N4  UA9 42  
UA9 C28 C32 C 0 1 N N N N N N -25.817 13.067 -18.592 8.768   -1.526 -0.203 C28 UA9 43  
UA9 C27 C33 C 0 1 N N N N N N -28.038 13.351 -19.611 8.553   0.004  -2.067 C27 UA9 44  
UA9 C20 C34 C 0 1 N N N N N N -25.833 13.620 -21.876 7.087   1.834  -0.488 C20 UA9 45  
UA9 C21 C35 C 0 1 Y N N N N N -26.076 13.506 -23.377 8.183   2.698  0.079  C21 UA9 46  
UA9 C26 C36 C 0 1 Y N N N N N -27.289 13.008 -23.910 9.383   2.825  -0.596 C26 UA9 47  
UA9 C25 C37 C 0 1 Y N N N N N -27.498 12.923 -25.301 10.389  3.618  -0.075 C25 UA9 48  
UA9 C24 C38 C 0 1 Y N N N N N -26.495 13.339 -26.192 10.194  4.284  1.120  C24 UA9 49  
UA9 C23 C39 C 0 1 Y N N N N N -25.277 13.834 -25.676 8.994   4.158  1.794  C23 UA9 50  
UA9 C22 C40 C 0 1 Y N N N N N -25.074 13.916 -24.284 7.987   3.370  1.271  C22 UA9 51  
UA9 H1  H1  H 0 1 N N N N N N -18.163 19.183 -16.511 -7.120  0.990  -3.059 H1  UA9 52  
UA9 H2  H2  H 0 1 N N N N N N -16.066 22.752 -18.939 -10.529 2.364  -3.195 H2  UA9 53  
UA9 H3  H3  H 0 1 N N N N N N -15.155 21.350 -18.281 -8.785  2.672  -3.014 H3  UA9 54  
UA9 H4  H4  H 0 1 N N N N N N -15.746 21.322 -19.978 -9.347  1.196  -3.834 H4  UA9 55  
UA9 H5  H5  H 0 1 N N N N N N -15.770 19.072 -19.780 -8.873  -1.078 -0.090 H5  UA9 56  
UA9 H6  H6  H 0 1 N N N N N N -16.672 19.686 -21.704 -9.388  1.034  1.132  H6  UA9 57  
UA9 H7  H7  H 0 1 N N N N N N -17.811 20.616 -20.673 -8.150  0.087  1.993  H7  UA9 58  
UA9 H8  H8  H 0 1 N N N N N N -17.612 19.322 -23.647 -5.914  0.891  2.209  H8  UA9 59  
UA9 H9  H9  H 0 1 N N N N N N -19.423 18.479 -25.107 -4.355  2.791  2.059  H9  UA9 60  
UA9 H10 H10 H 0 1 N N N N N N -21.577 17.738 -24.092 -4.977  4.795  0.771  H10 UA9 61  
UA9 H11 H11 H 0 1 N N N N N N -21.856 17.837 -21.633 -7.157  4.899  -0.368 H11 UA9 62  
UA9 H12 H12 H 0 1 N N N N N N -20.057 18.701 -20.170 -8.715  2.998  -0.221 H12 UA9 63  
UA9 H13 H13 H 0 1 N N N N N N -17.911 14.875 -19.350 -4.597  -2.363 -0.494 H13 UA9 64  
UA9 H14 H14 H 0 1 N N N N N N -16.152 14.878 -18.985 -4.102  -0.887 0.370  H14 UA9 65  
UA9 H15 H15 H 0 1 N N N N N N -16.104 13.361 -20.770 -4.186  -2.057 2.514  H15 UA9 66  
UA9 H16 H16 H 0 1 N N N N N N -16.016 14.885 -21.718 -4.839  -3.516 1.731  H16 UA9 67  
UA9 H17 H17 H 0 1 N N N N N N -17.655 13.429 -22.744 -2.763  -3.726 0.391  H17 UA9 68  
UA9 H18 H18 H 0 1 N N N N N N -19.802 14.669 -22.675 -2.911  -4.846 2.598  H18 UA9 69  
UA9 H19 H19 H 0 1 N N N N N N -19.231 15.576 -21.234 -1.244  -4.324 2.257  H19 UA9 70  
UA9 H20 H20 H 0 1 N N N N N N -18.393 15.774 -22.810 -2.258  -3.388 3.382  H20 UA9 71  
UA9 H21 H21 H 0 1 N N N N N N -18.986 13.091 -20.092 -2.090  -1.136 1.581  H21 UA9 72  
UA9 H22 H22 H 0 1 N N N N N N -20.127 11.182 -19.748 0.321   -0.494 1.268  H22 UA9 73  
UA9 H23 H23 H 0 1 N N N N N N -18.469 9.071  -21.176 0.378   0.945  -0.794 H23 UA9 74  
UA9 H24 H24 H 0 1 N N N N N N -17.981 10.047 -19.749 -0.598  -0.285 -1.633 H24 UA9 75  
UA9 H25 H25 H 0 1 N N N N N N -20.401 8.243  -19.705 -2.371  -0.031 0.103  H25 UA9 76  
UA9 H26 H26 H 0 1 N N N N N N -18.942 6.445  -18.783 -0.996  0.679  1.990  H26 UA9 77  
UA9 H27 H27 H 0 1 N N N N N N -18.555 6.859  -20.488 -0.496  2.150  1.120  H27 UA9 78  
UA9 H28 H28 H 0 1 N N N N N N -17.501 7.450  -19.158 -2.187  1.956  1.643  H28 UA9 79  
UA9 H29 H29 H 0 1 N N N N N N -19.968 8.142  -17.272 -2.562  1.297  -1.935 H29 UA9 80  
UA9 H30 H30 H 0 1 N N N N N N -18.572 9.253  -17.477 -3.060  2.304  -0.555 H30 UA9 81  
UA9 H31 H31 H 0 1 N N N N N N -20.236 9.825  -17.840 -1.452  2.526  -1.283 H31 UA9 82  
UA9 H32 H32 H 0 1 N N N N N N -21.100 9.197  -21.552 1.495   -2.160 -0.838 H32 UA9 83  
UA9 H33 H33 H 0 1 N N N N N N -23.322 9.300  -22.197 3.988   -1.372 -1.391 H33 UA9 84  
UA9 H34 H34 H 0 1 N N N N N N -21.918 9.898  -24.128 4.130   -2.744 1.330  H34 UA9 85  
UA9 H35 H35 H 0 1 N N N N N N -22.709 11.509 -24.210 3.239   -3.376 -0.074 H35 UA9 86  
UA9 H36 H36 H 0 1 N N N N N N -24.759 10.580 -24.948 6.223   -2.743 -0.059 H36 UA9 87  
UA9 H37 H37 H 0 1 N N N N N N -22.954 10.807 -26.635 6.516   -5.205 -0.044 H37 UA9 88  
UA9 H38 H38 H 0 1 N N N N N N -22.523 9.082  -26.383 5.673   -4.653 1.423  H38 UA9 89  
UA9 H39 H39 H 0 1 N N N N N N -24.132 9.517  -27.052 4.755   -5.414 0.101  H39 UA9 90  
UA9 H40 H40 H 0 1 N N N N N N -24.863 8.557  -23.505 6.194   -3.989 -2.203 H40 UA9 91  
UA9 H41 H41 H 0 1 N N N N N N -25.249 8.199  -25.223 4.433   -4.198 -2.057 H41 UA9 92  
UA9 H42 H42 H 0 1 N N N N N N -23.639 7.764  -24.554 5.121   -2.571 -2.274 H42 UA9 93  
UA9 H43 H43 H 0 1 N N N N N N -26.973 11.843 -21.580 7.347   0.351  1.053  H43 UA9 94  
UA9 H45 H45 H 0 1 N N N N N N -26.394 13.259 -17.675 8.005   -2.161 -0.654 H45 UA9 95  
UA9 H46 H46 H 0 1 N N N N N N -25.093 12.260 -18.407 9.753   -1.848 -0.540 H46 UA9 96  
UA9 H47 H47 H 0 1 N N N N N N -25.280 13.981 -18.886 8.711   -1.606 0.883  H47 UA9 97  
UA9 H48 H48 H 0 1 N N N N N N -28.318 13.514 -18.560 8.285   1.025  -2.339 H48 UA9 98  
UA9 H49 H49 H 0 1 N N N N N N -27.969 14.320 -20.126 9.549   -0.224 -2.447 H49 UA9 99  
UA9 H50 H50 H 0 1 N N N N N N -28.801 12.728 -20.102 7.832   -0.689 -2.500 H50 UA9 100 
UA9 H51 H51 H 0 1 N N N N N N -24.770 13.857 -21.724 7.114   1.881  -1.577 H51 UA9 101 
UA9 H52 H52 H 0 1 N N N N N N -26.451 14.447 -21.497 6.121   2.192  -0.133 H52 UA9 102 
UA9 H53 H53 H 0 1 N N N N N N -28.070 12.687 -23.237 9.535   2.304  -1.530 H53 UA9 103 
UA9 H54 H54 H 0 1 N N N N N N -28.432 12.537 -25.683 11.326  3.716  -0.602 H54 UA9 104 
UA9 H55 H55 H 0 1 N N N N N N -26.653 13.281 -27.259 10.981  4.900  1.529  H55 UA9 105 
UA9 H56 H56 H 0 1 N N N N N N -24.497 14.151 -26.352 8.842   4.679  2.728  H56 UA9 106 
UA9 H57 H57 H 0 1 N N N N N N -24.138 14.298 -23.905 7.049   3.272  1.798  H57 UA9 107 
# 
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 
UA9 C17 C16 SING N N 1   
UA9 C24 C23 DOUB Y N 2   
UA9 C24 C25 SING Y N 3   
UA9 C23 C22 SING Y N 4   
UA9 C25 C26 DOUB Y N 5   
UA9 C16 C10 SING N N 6   
UA9 C16 C15 SING N N 7   
UA9 C22 C21 DOUB Y N 8   
UA9 C35 C34 DOUB Y N 9   
UA9 C35 C36 SING Y N 10  
UA9 C15 C14 SING N N 11  
UA9 C26 C21 SING Y N 12  
UA9 C34 C33 SING Y N 13  
UA9 C21 C20 SING N N 14  
UA9 C36 C31 DOUB Y N 15  
UA9 O2  C7  DOUB N N 16  
UA9 C14 O4  SING N N 17  
UA9 C14 C13 SING N N 18  
UA9 O4  C18 SING N N 19  
UA9 C2  C1  SING N N 20  
UA9 C33 C32 DOUB Y N 21  
UA9 C20 C19 SING N N 22  
UA9 C1  C8  SING N N 23  
UA9 C1  N1  SING N N 24  
UA9 C31 C32 SING Y N 25  
UA9 C31 C30 SING N N 26  
UA9 C13 N2  SING N N 27  
UA9 C13 O3  DOUB N N 28  
UA9 C7  N1  SING N N 29  
UA9 C7  C9  SING N N 30  
UA9 N2  C9  SING N N 31  
UA9 O7  C6  DOUB N N 32  
UA9 C8  C3  SING N N 33  
UA9 C19 C18 SING N N 34  
UA9 C19 N4  SING N N 35  
UA9 C18 O1  DOUB N N 36  
UA9 C30 C29 SING N N 37  
UA9 C9  C5  SING N N 38  
UA9 C5  C4  SING N N 39  
UA9 C6  C3  SING N N 40  
UA9 C6  N3  SING N N 41  
UA9 C29 N3  SING N N 42  
UA9 C29 C37 SING N N 43  
UA9 N4  C27 SING N N 44  
UA9 N4  C28 SING N N 45  
UA9 C12 C4  SING N N 46  
UA9 C4  C11 SING N N 47  
UA9 N3  C40 SING N N 48  
UA9 C38 O5  SING N N 49  
UA9 O5  C37 SING N N 50  
UA9 C37 C39 DOUB N N 51  
UA9 C40 C39 SING N N 52  
UA9 C40 O6  DOUB N N 53  
UA9 C39 H1  SING N N 54  
UA9 C38 H2  SING N N 55  
UA9 C38 H3  SING N N 56  
UA9 C38 H4  SING N N 57  
UA9 C29 H5  SING N N 58  
UA9 C30 H6  SING N N 59  
UA9 C30 H7  SING N N 60  
UA9 C36 H8  SING N N 61  
UA9 C35 H9  SING N N 62  
UA9 C34 H10 SING N N 63  
UA9 C33 H11 SING N N 64  
UA9 C32 H12 SING N N 65  
UA9 C3  H13 SING N N 66  
UA9 C3  H14 SING N N 67  
UA9 C8  H15 SING N N 68  
UA9 C8  H16 SING N N 69  
UA9 C1  H17 SING N N 70  
UA9 C2  H18 SING N N 71  
UA9 C2  H19 SING N N 72  
UA9 C2  H20 SING N N 73  
UA9 N1  H21 SING N N 74  
UA9 C9  H22 SING N N 75  
UA9 C5  H23 SING N N 76  
UA9 C5  H24 SING N N 77  
UA9 C4  H25 SING N N 78  
UA9 C12 H26 SING N N 79  
UA9 C12 H27 SING N N 80  
UA9 C12 H28 SING N N 81  
UA9 C11 H29 SING N N 82  
UA9 C11 H30 SING N N 83  
UA9 C11 H31 SING N N 84  
UA9 N2  H32 SING N N 85  
UA9 C14 H33 SING N N 86  
UA9 C15 H34 SING N N 87  
UA9 C15 H35 SING N N 88  
UA9 C16 H36 SING N N 89  
UA9 C17 H37 SING N N 90  
UA9 C17 H38 SING N N 91  
UA9 C17 H39 SING N N 92  
UA9 C10 H40 SING N N 93  
UA9 C10 H41 SING N N 94  
UA9 C10 H42 SING N N 95  
UA9 C19 H43 SING N N 96  
UA9 C28 H45 SING N N 97  
UA9 C28 H46 SING N N 98  
UA9 C28 H47 SING N N 99  
UA9 C27 H48 SING N N 100 
UA9 C27 H49 SING N N 101 
UA9 C27 H50 SING N N 102 
UA9 C20 H51 SING N N 103 
UA9 C20 H52 SING N N 104 
UA9 C26 H53 SING N N 105 
UA9 C25 H54 SING N N 106 
UA9 C24 H55 SING N N 107 
UA9 C23 H56 SING N N 108 
UA9 C22 H57 SING N N 109 
# 
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 
UA9 InChI            InChI                1.06  "InChI=1S/C40H56N4O7/c1-26(2)21-31(42-39(48)35(22-27(3)4)51-40(49)33(43(6)7)24-30-17-13-10-14-18-30)38(47)41-28(5)19-20-36(45)44-32(34(50-8)25-37(44)46)23-29-15-11-9-12-16-29/h9-18,25-28,31-33,35H,19-24H2,1-8H3,(H,41,47)(H,42,48)/t28-,31-,32-,33-,35-/m0/s1" 
UA9 InChIKey         InChI                1.06  WESAHNJMKCXPAC-WEHFJZMFSA-N                                                                                                                                                                                                                                       
UA9 SMILES_CANONICAL CACTVS               3.385 "COC1=CC(=O)N([C@H]1Cc2ccccc2)C(=O)CC[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc3ccccc3)N(C)C"                                                                                                                                                   
UA9 SMILES           CACTVS               3.385 "COC1=CC(=O)N([CH]1Cc2ccccc2)C(=O)CC[CH](C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)OC(=O)[CH](Cc3ccccc3)N(C)C"                                                                                                                                                        
UA9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](CCC(=O)N1[C@H](C(=CC1=O)OC)Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc3ccccc3)N(C)C"                                                                                                                                                  
UA9 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(C)CCC(=O)N1C(C(=CC1=O)OC)Cc2ccccc2)NC(=O)C(CC(C)C)OC(=O)C(Cc3ccccc3)N(C)C"                                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           UA9 
_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})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-5-oxidanylidene-2-(phenylmethyl)-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S})-2-(dimethylamino)-3-phenyl-propanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UA9 "Create component" 2023-01-31 PDBE 
UA9 "Initial release"  2024-02-21 RCSB 
UA9 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            UA9 
_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               C8 
_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      ? 
# 
