data_JVU
# 
_chem_comp.id                                    JVU 
_chem_comp.name                                  "1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C44 H61 N9 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-11 
_chem_comp.pdbx_modified_date                    2023-03-17 
_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                        796.012 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JVU 
_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        7ZTM 
_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 
JVU N1  N1  N 0 1 N N N 6.542  -9.776  4.604  -7.106 -3.695 -2.548 N1  JVU 1   
JVU C7  C1  C 0 1 N N N -0.938 -14.426 3.294  2.253  -2.211 -1.867 C7  JVU 2   
JVU C8  C2  C 0 1 N N S -1.790 -13.428 2.508  3.550  -1.443 -1.867 C8  JVU 3   
JVU N2  N2  N 0 1 N N N 5.261  -10.256 2.637  -5.720 -1.901 -3.043 N2  JVU 4   
JVU C9  C3  C 0 1 N N N -2.575 -14.127 1.399  4.660  -2.315 -1.275 C9  JVU 5   
JVU O1  O1  O 0 1 N N N 6.945  -15.758 1.296  -5.357 2.175  -1.335 O1  JVU 6   
JVU C1  C4  C 0 1 N N R 4.040  -12.412 4.111  -3.755 -2.695 -1.270 C1  JVU 7   
JVU C5  C5  C 0 1 N N N 1.130  -14.317 5.906  -0.221 -3.187 -0.983 C5  JVU 8   
JVU C6  C6  C 0 1 N N N -0.123 -15.082 5.512  0.927  -4.148 -1.298 C6  JVU 9   
JVU N3  N3  N 0 1 N N N -0.974 -14.300 4.618  2.203  -3.410 -1.223 N3  JVU 10  
JVU C4  C7  C 0 1 N N N 2.032  -13.895 4.762  -1.483 -3.629 -1.725 C4  JVU 11  
JVU O4  O2  O 0 1 N N N -0.241 -15.269 2.713  1.273  -1.767 -2.425 O4  JVU 12  
JVU C3  C8  C 0 1 N N N 3.125  -12.933 5.216  -2.668 -3.640 -0.757 C3  JVU 13  
JVU O3  O3  O 0 1 N N N -1.722 -10.674 3.226  3.438  0.981  -2.941 O3  JVU 14  
JVU C2  C9  C 0 1 N N N 5.588  -10.437 3.879  -5.938 -2.993 -2.364 C2  JVU 15  
JVU N4  N4  N 0 1 N N N -6.522 -11.016 0.702  9.512  -2.560 -0.344 N4  JVU 16  
JVU N   N5  N 0 1 N N N 4.914  -11.394 4.671  -5.000 -3.442 -1.466 N   JVU 17  
JVU C   C10 C 0 1 N N N 4.859  -13.554 3.516  -3.983 -1.595 -0.263 C   JVU 18  
JVU O   O4  O 0 1 N N N 4.364  -14.272 2.651  -3.733 -1.766 0.911  O   JVU 19  
JVU C10 C11 C 0 1 N N N -3.356 -13.161 0.517  5.999  -1.583 -1.390 C10 JVU 20  
JVU C11 C12 C 0 1 N N N -4.538 -12.489 1.203  7.108  -2.455 -0.798 C11 JVU 21  
JVU C12 C13 C 0 1 N N N -5.197 -11.500 0.258  8.447  -1.723 -0.912 C12 JVU 22  
JVU C13 C14 C 0 1 N N N -1.011 -11.086 2.314  3.369  0.959  -1.730 C13 JVU 23  
JVU C14 C15 C 0 1 N N S -0.166 -10.107 1.494  3.251  2.240  -0.945 C14 JVU 24  
JVU C15 C16 C 0 1 N N N -1.095 -9.085  0.800  2.582  1.957  0.402  C15 JVU 25  
JVU C16 C17 C 0 1 Y N N -0.389 -7.846  0.301  3.421  0.978  1.183  C16 JVU 26  
JVU C17 C18 C 0 1 Y N N 0.637  -7.939  -0.638 2.810  -0.119 1.787  C17 JVU 27  
JVU C18 C19 C 0 1 Y N N 1.334  -6.833  -1.040 3.538  -1.025 2.495  C18 JVU 28  
JVU C19 C20 C 0 1 Y N N 1.038  -5.555  -0.514 4.928  -0.854 2.620  C19 JVU 29  
JVU C20 C21 C 0 1 Y N N 1.779  -4.387  -0.847 5.713  -1.769 3.342  C20 JVU 30  
JVU C21 C22 C 0 1 Y N N 1.474  -3.182  -0.281 7.056  -1.571 3.442  C21 JVU 31  
JVU C22 C23 C 0 1 Y N N 0.423  -3.070  0.617  7.667  -0.474 2.839  C22 JVU 32  
JVU C23 C24 C 0 1 Y N N -0.331 -4.163  0.947  6.938  0.433  2.132  C23 JVU 33  
JVU C24 C25 C 0 1 Y N N -0.032 -5.437  0.406  5.549  0.262  2.006  C24 JVU 34  
JVU C25 C26 C 0 1 Y N N -0.730 -6.610  0.790  4.763  1.176  1.283  C25 JVU 35  
JVU C26 C27 C 0 1 N N N 1.948  -10.950 0.574  1.717  4.095  -0.974 C26 JVU 36  
JVU C27 C28 C 0 1 N N N 2.601  -11.535 -0.663 0.853  5.102  -1.693 C27 JVU 37  
JVU C28 C29 C 0 1 Y N N 4.095  -11.317 -0.716 -0.359 5.399  -0.847 C28 JVU 38  
JVU C29 C30 C 0 1 Y N N 4.968  -12.343 -0.370 -1.548 4.736  -1.080 C29 JVU 39  
JVU C30 C31 C 0 1 Y N N 6.345  -12.186 -0.449 -2.654 5.003  -0.293 C30 JVU 40  
JVU C31 C32 C 0 1 N N N 7.253  -13.328 -0.059 -3.953 4.280  -0.543 C31 JVU 41  
JVU C32 C33 C 0 1 N N N 7.032  -14.717 1.953  -4.686 1.987  -0.342 C32 JVU 42  
JVU C33 C34 C 0 1 N N R 7.010  -14.732 3.490  -4.679 0.637  0.331  C33 JVU 43  
JVU C34 C35 C 0 1 N N N 8.452  -14.423 3.920  -6.017 0.406  1.036  C34 JVU 44  
JVU C35 C36 C 0 1 N N N 8.898  -14.840 5.324  -5.960 -0.907 1.820  C35 JVU 45  
JVU C36 C37 C 0 1 N N N 8.213  -16.043 5.932  -7.336 -1.200 2.423  C36 JVU 46  
JVU C37 C38 C 0 1 N N N 8.621  -16.250 7.397  -7.279 -2.513 3.206  C37 JVU 47  
JVU C38 C39 C 0 1 N N N 9.961  -15.589 7.718  -6.245 -2.394 4.328  C38 JVU 48  
JVU C39 C40 C 0 1 N N N 9.882  -14.083 7.523  -4.870 -2.100 3.725  C39 JVU 49  
JVU C40 C41 C 0 1 N N N 8.982  -13.718 6.342  -4.927 -0.787 2.941  C40 JVU 50  
JVU C41 C42 C 0 1 Y N N 6.858  -10.971 -0.887 -2.569 5.937  0.723  C41 JVU 51  
JVU C42 C43 C 0 1 Y N N 6.003  -9.939  -1.229 -1.382 6.608  0.949  C42 JVU 52  
JVU C43 C44 C 0 1 Y N N 4.632  -10.112 -1.146 -0.276 6.337  0.165  C43 JVU 53  
JVU N5  N6  N 0 1 N N N -0.926 -12.382 1.972  3.395  -0.223 -1.054 N5  JVU 54  
JVU N6  N7  N 0 1 N N N 0.623  -10.811 0.497  2.430  3.198  -1.719 N6  JVU 55  
JVU N7  N8  N 0 1 N N N 7.204  -13.524 1.383  -3.929 2.992  0.178  N7  JVU 56  
JVU N8  N9  N 0 1 N N N 6.112  -13.693 3.972  -4.477 -0.400 -0.708 N8  JVU 57  
JVU O2  O5  O 0 1 N N N 2.601  -10.655 1.576  1.776  4.082  0.237  O2  JVU 58  
JVU H1  H1  H 0 1 N N N 6.682  -10.001 5.568  -7.768 -3.378 -3.182 H1  JVU 59  
JVU H2  H2  H 0 1 N N N 7.099  -9.068  4.170  -7.266 -4.509 -2.046 H2  JVU 60  
JVU H3  H3  H 0 1 N N N -2.512 -12.974 3.203  3.810  -1.168 -2.890 H3  JVU 61  
JVU H4  H4  H 0 1 N N N 4.513  -10.857 2.355  -4.896 -1.406 -2.913 H4  JVU 62  
JVU H5  H5  H 0 1 N N N -3.284 -14.829 1.862  4.444  -2.515 -0.226 H5  JVU 63  
JVU H6  H6  H 0 1 N N N -1.867 -14.683 0.767  4.712  -3.257 -1.821 H6  JVU 64  
JVU H7  H7  H 0 1 N N N 3.419  -11.972 3.317  -3.440 -2.259 -2.219 H7  JVU 65  
JVU H8  H8  H 0 1 N N N 1.718  -14.956 6.581  -0.412 -3.189 0.090  H8  JVU 66  
JVU H9  H9  H 0 1 N N N 0.817  -13.409 6.442  0.052  -2.181 -1.300 H9  JVU 67  
JVU H10 H10 H 0 1 N N N -0.691 -15.328 6.421  0.932  -4.961 -0.571 H10 JVU 68  
JVU H11 H11 H 0 1 N N N 0.172  -16.011 5.002  0.798  -4.554 -2.301 H11 JVU 69  
JVU H12 H12 H 0 1 N N N -1.611 -13.642 5.019  2.967  -3.761 -0.739 H12 JVU 70  
JVU H13 H13 H 0 1 N N N 1.421  -13.400 3.993  -1.687 -2.934 -2.540 H13 JVU 71  
JVU H14 H14 H 0 1 N N N 2.504  -14.791 4.334  -1.335 -4.630 -2.129 H14 JVU 72  
JVU H15 H15 H 0 1 N N N 3.750  -13.454 5.956  -2.336 -3.311 0.228  H15 JVU 73  
JVU H16 H16 H 0 1 N N N 2.639  -12.068 5.691  -3.069 -4.651 -0.686 H16 JVU 74  
JVU H17 H17 H 0 1 N N N -6.885 -10.373 0.028  10.407 -2.099 -0.407 H17 JVU 75  
JVU H18 H18 H 0 1 N N N -7.147 -11.792 0.793  9.303  -2.813 0.610  H18 JVU 76  
JVU H20 H20 H 0 1 N N N 5.044  -11.370 5.662  -5.162 -4.255 -0.961 H20 JVU 77  
JVU H21 H21 H 0 1 N N N -3.736 -13.720 -0.351 6.215  -1.383 -2.439 H21 JVU 78  
JVU H22 H22 H 0 1 N N N -2.666 -12.375 0.174  5.946  -0.641 -0.844 H22 JVU 79  
JVU H23 H23 H 0 1 N N N -4.184 -11.956 2.098  6.892  -2.655 0.252  H23 JVU 80  
JVU H24 H24 H 0 1 N N N -5.271 -13.255 1.497  7.161  -3.397 -1.344 H24 JVU 81  
JVU H25 H25 H 0 1 N N N -5.320 -11.989 -0.720 8.394  -0.781 -0.366 H25 JVU 82  
JVU H26 H26 H 0 1 N N N -4.532 -10.631 0.152  8.663  -1.523 -1.962 H26 JVU 83  
JVU H27 H27 H 0 1 N N N 0.502  -9.562  2.177  4.243  2.660  -0.779 H27 JVU 84  
JVU H28 H28 H 0 1 N N N -1.867 -8.776  1.520  2.490  2.886  0.964  H28 JVU 85  
JVU H29 H29 H 0 1 N N N -1.572 -9.580  -0.059 1.592  1.534  0.234  H29 JVU 86  
JVU H30 H30 H 0 1 N N N 0.886  -8.903  -1.056 1.742  -0.253 1.693  H30 JVU 87  
JVU H31 H31 H 0 1 N N N 2.123  -6.938  -1.770 3.051  -1.871 2.958  H31 JVU 88  
JVU H32 H32 H 0 1 N N N 2.592  -4.454  -1.555 5.253  -2.624 3.816  H32 JVU 89  
JVU H33 H33 H 0 1 N N N 2.056  -2.309  -0.535 7.658  -2.275 3.998  H33 JVU 90  
JVU H34 H34 H 0 1 N N N 0.198  -2.111  1.060  8.734  -0.340 2.934  H34 JVU 91  
JVU H35 H35 H 0 1 N N N -1.163 -4.053  1.627  7.424  1.279  1.669  H35 JVU 92  
JVU H36 H36 H 0 1 N N N -1.552 -6.528  1.486  5.223  2.029  0.806  H36 JVU 93  
JVU H37 H37 H 0 1 N N N 2.149  -11.067 -1.550 1.419  6.019  -1.854 H37 JVU 94  
JVU H38 H38 H 0 1 N N N 2.406  -12.617 -0.681 0.538  4.693  -2.653 H38 JVU 95  
JVU H39 H39 H 0 1 N N N 4.564  -13.286 -0.031 -1.615 4.011  -1.877 H39 JVU 96  
JVU H40 H40 H 0 1 N N N 6.922  -14.247 -0.564 -4.783 4.886  -0.182 H40 JVU 97  
JVU H41 H41 H 0 1 N N N 8.285  -13.095 -0.361 -4.069 4.098  -1.612 H41 JVU 98  
JVU H42 H42 H 0 1 N N N 6.708  -15.725 3.856  -3.868 0.593  1.057  H42 JVU 99  
JVU H43 H43 H 0 1 N N N 9.120  -14.925 3.204  -6.214 1.230  1.722  H43 JVU 100 
JVU H44 H44 H 0 1 N N N 8.587  -13.334 3.846  -6.814 0.353  0.295  H44 JVU 101 
JVU H45 H45 H 0 1 N N N 9.941  -15.161 5.189  -5.677 -1.718 1.149  H45 JVU 102 
JVU H46 H46 H 0 1 N N N 7.124  -15.895 5.883  -7.619 -0.389 3.093  H46 JVU 103 
JVU H47 H47 H 0 1 N N N 8.488  -16.939 5.356  -8.072 -1.286 1.623  H47 JVU 104 
JVU H48 H48 H 0 1 N N N 7.846  -15.815 8.046  -8.259 -2.723 3.636  H48 JVU 105 
JVU H49 H49 H 0 1 N N N 8.701  -17.329 7.594  -6.995 -3.325 2.536  H49 JVU 106 
JVU H50 H50 H 0 1 N N N 10.227 -15.804 8.763  -6.529 -1.582 4.998  H50 JVU 107 
JVU H51 H51 H 0 1 N N N 10.734 -15.999 7.051  -6.205 -3.329 4.886  H51 JVU 108 
JVU H52 H52 H 0 1 N N N 10.893 -13.693 7.336  -4.134 -2.014 4.524  H52 JVU 109 
JVU H53 H53 H 0 1 N N N 9.476  -13.625 8.437  -4.586 -2.911 3.054  H53 JVU 110 
JVU H54 H54 H 0 1 N N N 9.388  -12.822 5.850  -3.947 -0.577 2.512  H54 JVU 111 
JVU H55 H55 H 0 1 N N N 7.971  -13.504 6.719  -5.210 0.024  3.612  H55 JVU 112 
JVU H56 H56 H 0 1 N N N 7.927  -10.832 -0.960 -3.431 6.143  1.340  H56 JVU 113 
JVU H57 H57 H 0 1 N N N 6.407  -8.994  -1.562 -1.318 7.344  1.737  H57 JVU 114 
JVU H58 H58 H 0 1 N N N 3.974  -9.301  -1.419 0.653  6.858  0.343  H58 JVU 115 
JVU H59 H59 H 0 1 N N N -0.226 -12.647 1.308  3.315  -0.260 -0.088 H59 JVU 116 
JVU H60 H60 H 0 1 N N N 0.149  -11.212 -0.287 2.400  3.190  -2.688 H60 JVU 117 
JVU H61 H61 H 0 1 N N N 7.304  -12.724 1.975  -3.400 2.868  0.982  H61 JVU 118 
JVU H62 H62 H 0 1 N N N 6.442  -13.058 4.670  -4.681 -0.241 -1.643 H62 JVU 119 
# 
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 
JVU C42 C43 DOUB Y N 1   
JVU C42 C41 SING Y N 2   
JVU C43 C28 SING Y N 3   
JVU C18 C17 DOUB Y N 4   
JVU C18 C19 SING Y N 5   
JVU C41 C30 DOUB Y N 6   
JVU C20 C19 DOUB Y N 7   
JVU C20 C21 SING Y N 8   
JVU C28 C27 SING N N 9   
JVU C28 C29 DOUB Y N 10  
JVU C27 C26 SING N N 11  
JVU C17 C16 SING Y N 12  
JVU C19 C24 SING Y N 13  
JVU C30 C29 SING Y N 14  
JVU C30 C31 SING N N 15  
JVU C21 C22 DOUB Y N 16  
JVU C31 N7  SING N N 17  
JVU C12 N4  SING N N 18  
JVU C12 C11 SING N N 19  
JVU C16 C25 DOUB Y N 20  
JVU C16 C15 SING N N 21  
JVU C24 C25 SING Y N 22  
JVU C24 C23 DOUB Y N 23  
JVU N6  C26 SING N N 24  
JVU N6  C14 SING N N 25  
JVU C10 C11 SING N N 26  
JVU C10 C9  SING N N 27  
JVU C26 O2  DOUB N N 28  
JVU C22 C23 SING Y N 29  
JVU C15 C14 SING N N 30  
JVU O1  C32 DOUB N N 31  
JVU N7  C32 SING N N 32  
JVU C9  C8  SING N N 33  
JVU C14 C13 SING N N 34  
JVU C32 C33 SING N N 35  
JVU N5  C13 SING N N 36  
JVU N5  C8  SING N N 37  
JVU C13 O3  DOUB N N 38  
JVU C8  C7  SING N N 39  
JVU N2  C2  DOUB N N 40  
JVU O   C   DOUB N N 41  
JVU O4  C7  DOUB N N 42  
JVU C7  N3  SING N N 43  
JVU C33 C34 SING N N 44  
JVU C33 N8  SING N N 45  
JVU C   N8  SING N N 46  
JVU C   C1  SING N N 47  
JVU C2  N1  SING N N 48  
JVU C2  N   SING N N 49  
JVU C34 C35 SING N N 50  
JVU C1  N   SING N N 51  
JVU C1  C3  SING N N 52  
JVU N3  C6  SING N N 53  
JVU C4  C3  SING N N 54  
JVU C4  C5  SING N N 55  
JVU C35 C36 SING N N 56  
JVU C35 C40 SING N N 57  
JVU C6  C5  SING N N 58  
JVU C36 C37 SING N N 59  
JVU C40 C39 SING N N 60  
JVU C37 C38 SING N N 61  
JVU C39 C38 SING N N 62  
JVU N1  H1  SING N N 63  
JVU N1  H2  SING N N 64  
JVU C8  H3  SING N N 65  
JVU N2  H4  SING N N 66  
JVU C9  H5  SING N N 67  
JVU C9  H6  SING N N 68  
JVU C1  H7  SING N N 69  
JVU C5  H8  SING N N 70  
JVU C5  H9  SING N N 71  
JVU C6  H10 SING N N 72  
JVU C6  H11 SING N N 73  
JVU N3  H12 SING N N 74  
JVU C4  H13 SING N N 75  
JVU C4  H14 SING N N 76  
JVU C3  H15 SING N N 77  
JVU C3  H16 SING N N 78  
JVU N4  H17 SING N N 79  
JVU N4  H18 SING N N 80  
JVU N   H20 SING N N 81  
JVU C10 H21 SING N N 82  
JVU C10 H22 SING N N 83  
JVU C11 H23 SING N N 84  
JVU C11 H24 SING N N 85  
JVU C12 H25 SING N N 86  
JVU C12 H26 SING N N 87  
JVU C14 H27 SING N N 88  
JVU C15 H28 SING N N 89  
JVU C15 H29 SING N N 90  
JVU C17 H30 SING N N 91  
JVU C18 H31 SING N N 92  
JVU C20 H32 SING N N 93  
JVU C21 H33 SING N N 94  
JVU C22 H34 SING N N 95  
JVU C23 H35 SING N N 96  
JVU C25 H36 SING N N 97  
JVU C27 H37 SING N N 98  
JVU C27 H38 SING N N 99  
JVU C29 H39 SING N N 100 
JVU C31 H40 SING N N 101 
JVU C31 H41 SING N N 102 
JVU C33 H42 SING N N 103 
JVU C34 H43 SING N N 104 
JVU C34 H44 SING N N 105 
JVU C35 H45 SING N N 106 
JVU C36 H46 SING N N 107 
JVU C36 H47 SING N N 108 
JVU C37 H48 SING N N 109 
JVU C37 H49 SING N N 110 
JVU C38 H50 SING N N 111 
JVU C38 H51 SING N N 112 
JVU C39 H52 SING N N 113 
JVU C39 H53 SING N N 114 
JVU C40 H54 SING N N 115 
JVU C40 H55 SING N N 116 
JVU C41 H56 SING N N 117 
JVU C42 H57 SING N N 118 
JVU C43 H58 SING N N 119 
JVU N5  H59 SING N N 120 
JVU N6  H60 SING N N 121 
JVU N7  H61 SING N N 122 
JVU N8  H62 SING N N 123 
# 
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 
JVU InChI            InChI                1.06  "InChI=1S/C44H61N9O5/c45-21-8-6-17-35-40(55)48-22-9-7-18-36(53-44(46)47)42(57)52-37(25-29-11-2-1-3-12-29)41(56)49-28-32-14-10-13-30(23-32)27-39(54)50-38(43(58)51-35)26-31-19-20-33-15-4-5-16-34(33)24-31/h4-5,10,13-16,19-20,23-24,29,35-38H,1-3,6-9,11-12,17-18,21-22,25-28,45H2,(H,48,55)(H,49,56)(H,50,54)(H,51,58)(H,52,57)(H4,46,47,53)/t35-,36+,37+,38-/m0/s1" 
JVU InChIKey         InChI                1.06  PWOFAKYENGEQKJ-LQDUMDOSSA-N                                                                                                                                                                                                                                                                                                                                           
JVU SMILES_CANONICAL CACTVS               3.385 "NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)Cc4cccc(CNC(=O)[C@@H](CC5CCCCC5)NC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c4"                                                                                                                                                                                                                                                     
JVU SMILES           CACTVS               3.385 "NCCCC[CH]1NC(=O)[CH](Cc2ccc3ccccc3c2)NC(=O)Cc4cccc(CNC(=O)[CH](CC5CCCCC5)NC(=O)[CH](CCCCNC1=O)NC(N)=N)c4"                                                                                                                                                                                                                                                            
JVU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)[C@H](NC1=O)CC3CCCCC3)Cc4ccc5ccccc5c4)CCCCN"                                                                                                                                                                                                                                               
JVU SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2cc(ccc2c1)CC3C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)NCc4cccc(c4)CC(=O)N3)CC5CCCCC5)NC(=N)N)CCCCN"                                                                                                                                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           JVU 
_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        "1-[(5~{R},8~{R},15~{S},18~{S})-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JVU "Create component"  2022-05-11 PDBE 
JVU "Modify descriptor" 2022-08-22 RCSB 
JVU "Initial release"   2023-03-22 RCSB 
# 
