data_JN9
# 
_chem_comp.id                                    JN9 
_chem_comp.name                                  "1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(1H-indol-3-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                               "C42 H60 N10 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;(2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA
N-3,4-DIOL; NEOMYCIN A; NEAMINE; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl
2,6-diamino-2,6-dideoxy-alpha-D-glucoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl
2,6-diamino-2,6-dideoxy-D-glucoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl
2,6-diamino-2,6-dideoxy-glucoside
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-06 
_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                        784.990 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JN9 
_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        7ZUM 
_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 
JN9 N1  N1  N 0 1 N N N 5.159  -10.273 2.510  -5.167 -3.788 -2.308 N1  JN9 1   
JN9 C7  C1  C 0 1 N N N -1.114 -14.412 3.361  2.719  -2.864 -0.887 C7  JN9 2   
JN9 C8  C2  C 0 1 N N S -1.940 -13.399 2.572  3.934  -1.993 -1.083 C8  JN9 3   
JN9 N2  N2  N 0 1 N N N 6.396  -9.796  4.549  -6.399 -5.497 -1.336 N2  JN9 4   
JN9 C9  C3  C 0 1 N N N -2.768 -14.155 1.519  5.086  -2.525 -0.229 C9  JN9 5   
JN9 O1  O1  O 0 1 N N N 6.657  -15.853 1.251  -5.298 0.624  -1.889 O1  JN9 6   
JN9 C1  C4  C 0 1 N N R 3.837  -12.374 4.046  -3.239 -3.804 -0.329 C1  JN9 7   
JN9 C5  C5  C 0 1 N N N 0.976  -14.329 5.895  0.304  -3.800 0.184  C5  JN9 8   
JN9 C6  C6  C 0 1 N N N -0.297 -15.104 5.542  1.555  -4.681 0.201  C6  JN9 9   
JN9 N3  N3  N 0 1 N N N -1.168 -14.316 4.681  2.748  -3.818 0.085  N3  JN9 10  
JN9 C4  C7  C 0 1 N N N 1.789  -13.876 4.698  -0.865 -4.576 -0.425 C4  JN9 11  
JN9 O4  O2  O 0 1 N N N -0.457 -15.290 2.794  1.734  -2.714 -1.578 O4  JN9 12  
JN9 C3  C8  C 0 1 N N N 2.944  -12.940 5.148  -2.096 -4.431 0.472  C3  JN9 13  
JN9 O3  O3  O 0 1 N N N -1.847 -10.686 3.255  3.649  -0.021 -2.835 O3  JN9 14  
JN9 C2  C9  C 0 1 N N N 5.461  -10.447 3.911  -5.316 -4.648 -1.340 C2  JN9 15  
JN9 N4  N4  N 0 1 N N N -6.873 -11.185 0.824  9.878  -1.953 0.859  N4  JN9 16  
JN9 N   N5  N 0 1 N N N 4.778  -11.404 4.595  -4.392 -4.708 -0.324 N   JN9 17  
JN9 C   C10 C 0 1 N N N 4.628  -13.528 3.446  -3.629 -2.488 0.296  C   JN9 18  
JN9 O   O4  O 0 1 N N N 4.116  -14.265 2.618  -3.432 -2.278 1.474  O   JN9 19  
JN9 C10 C11 C 0 1 N N N -3.599 -13.207 0.634  6.353  -1.718 -0.522 C10 JN9 20  
JN9 C11 C12 C 0 1 N N N -4.811 -12.549 1.310  7.505  -2.250 0.332  C11 JN9 21  
JN9 C12 C13 C 0 1 N N N -5.577 -11.682 0.322  8.772  -1.442 0.039  C12 JN9 22  
JN9 C13 C14 C 0 1 N N N -1.149 -11.085 2.322  3.513  0.308  -1.676 C13 JN9 23  
JN9 C14 C15 C 0 1 N N S -0.298 -10.095 1.517  3.227  1.743  -1.313 C14 JN9 24  
JN9 C15 C16 C 0 1 N N N -1.190 -8.990  0.854  2.513  1.797  0.039  C15 JN9 25  
JN9 C16 C17 C 0 1 Y N N -0.433 -8.016  0.010  3.397  1.192  1.099  C16 JN9 26  
JN9 C17 C18 C 0 1 Y N N 0.437  -8.301  -1.006 3.124  0.107  1.842  C17 JN9 27  
JN9 C18 C19 C 0 1 Y N N 0.610  -6.103  -0.694 5.153  0.795  2.522  C18 JN9 28  
JN9 C19 C20 C 0 1 Y N N -0.360 -6.588  0.201  4.718  1.671  1.510  C19 JN9 29  
JN9 C20 C21 C 0 1 Y N N -1.013 -5.692  1.033  5.532  2.734  1.113  C20 JN9 30  
JN9 C21 C22 C 0 1 Y N N -0.672 -4.347  0.996  6.748  2.918  1.709  C21 JN9 31  
JN9 C22 C23 C 0 1 Y N N 0.309  -3.886  0.131  7.181  2.056  2.707  C22 JN9 32  
JN9 C23 C24 C 0 1 Y N N 0.958  -4.756  -0.730 6.394  1.001  3.115  C23 JN9 33  
JN9 C24 C25 C 0 1 N N N 1.819  -10.928 0.515  1.525  3.327  -1.935 C24 JN9 34  
JN9 C25 C26 C 0 1 N N N 2.395  -11.495 -0.770 0.611  3.976  -2.944 C25 JN9 35  
JN9 C26 C27 C 0 1 Y N N 3.895  -11.361 -0.917 -0.670 4.375  -2.257 C26 JN9 36  
JN9 C27 C28 C 0 1 Y N N 4.734  -12.395 -0.507 -1.775 3.547  -2.312 C27 JN9 37  
JN9 C28 C29 C 0 1 Y N N 6.118  -12.283 -0.573 -2.944 3.911  -1.670 C28 JN9 38  
JN9 C29 C30 C 0 1 N N N 6.983  -13.456 -0.159 -4.151 3.010  -1.727 C29 JN9 39  
JN9 C30 C31 C 0 1 N N N 6.802  -14.802 1.881  -4.670 0.812  -0.869 C30 JN9 40  
JN9 C31 C32 C 0 1 N N R 6.723  -14.769 3.407  -4.571 -0.271 0.177  C31 JN9 41  
JN9 C32 C33 C 0 1 N N N 8.135  -14.600 3.982  -5.919 -0.428 0.885  C32 JN9 42  
JN9 C33 C34 C 0 1 N N N 8.224  -14.664 5.508  -6.235 0.846  1.669  C33 JN9 43  
JN9 C34 C35 C 0 1 N N N 8.424  -16.095 5.982  -7.642 0.745  2.261  C34 JN9 44  
JN9 C35 C36 C 0 1 N N N 8.589  -16.166 7.495  -7.959 2.020  3.046  C35 JN9 45  
JN9 C36 C37 C 0 1 N N N 9.776  -15.347 7.948  -6.941 2.188  4.176  C36 JN9 46  
JN9 C37 C38 C 0 1 N N N 9.608  -13.904 7.518  -5.534 2.290  3.584  C37 JN9 47  
JN9 C38 C39 C 0 1 N N N 9.378  -13.796 6.013  -5.218 1.015  2.800  C38 JN9 48  
JN9 C39 C40 C 0 1 Y N N 6.666  -11.103 -1.049 -3.009 5.107  -0.979 C39 JN9 49  
JN9 C40 C41 C 0 1 Y N N 5.849  -10.072 -1.479 -1.907 5.940  -0.933 C40 JN9 50  
JN9 C41 C42 C 0 1 Y N N 4.470  -10.202 -1.422 -0.737 5.573  -1.571 C41 JN9 51  
JN9 N5  N6  N 0 1 N N N -1.092 -12.381 1.958  3.615  -0.613 -0.676 N5  JN9 52  
JN9 N6  N7  N 0 1 Y N N 1.070  -7.164  -1.424 4.163  -0.147 2.695  N6  JN9 53  
JN9 N7  N8  N 0 1 N N N 0.491  -10.776 0.507  2.363  2.334  -2.359 N7  JN9 54  
JN9 N8  N9  N 0 1 N N N 7.033  -13.621 1.286  -4.044 2.002  -0.653 N8  JN9 55  
JN9 N9  N10 N 0 1 N N N 5.886  -13.667 3.875  -4.210 -1.539 -0.498 N9  JN9 56  
JN9 O2  O5  O 0 1 N N N 2.523  -10.660 1.488  1.516  3.678  -0.774 O2  JN9 57  
JN9 H1  H1  H 0 1 N N N 4.451  -10.907 2.198  -4.403 -3.190 -2.312 H1  JN9 58  
JN9 H2  H2  H 0 1 N N N -2.639 -12.911 3.267  4.224  -2.005 -2.134 H2  JN9 59  
JN9 H3  H3  H 0 1 N N N 6.588  -10.008 5.507  -7.051 -5.455 -2.053 H3  JN9 60  
JN9 H4  H4  H 0 1 N N N 6.920  -9.085  4.079  -6.510 -6.137 -0.616 H4  JN9 61  
JN9 H5  H5  H 0 1 N N N -3.451 -14.845 2.036  4.831  -2.429 0.826  H5  JN9 62  
JN9 H6  H6  H 0 1 N N N -2.084 -14.729 0.877  5.261  -3.574 -0.467 H6  JN9 63  
JN9 H7  H7  H 0 1 N N N 3.213  -11.909 3.268  -2.914 -3.636 -1.356 H7  JN9 64  
JN9 H8  H8  H 0 1 N N N 1.611  -14.977 6.516  0.053  -3.507 1.203  H8  JN9 65  
JN9 H9  H9  H 0 1 N N N 0.687  -13.438 6.471  0.496  -2.909 -0.413 H9  JN9 66  
JN9 H10 H10 H 0 1 N N N -0.836 -15.351 6.469  1.597  -5.237 1.137  H10 JN9 67  
JN9 H11 H11 H 0 1 N N N -0.020 -16.032 5.020  1.524  -5.376 -0.638 H11 JN9 68  
JN9 H12 H12 H 0 1 N N N -1.824 -13.686 5.097  3.513  -3.926 0.671  H12 JN9 69  
JN9 H13 H13 H 0 1 N N N 1.134  -13.333 4.000  -1.088 -4.180 -1.415 H13 JN9 70  
JN9 H14 H14 H 0 1 N N N 2.213  -14.757 4.194  -0.598 -5.630 -0.507 H14 JN9 71  
JN9 H15 H15 H 0 1 N N N 3.585  -13.509 5.837  -1.855 -3.793 1.321  H15 JN9 72  
JN9 H16 H16 H 0 1 N N N 2.495  -12.090 5.683  -2.402 -5.414 0.831  H16 JN9 73  
JN9 H17 H17 H 0 1 N N N -7.312 -10.627 0.120  10.018 -2.940 0.704  H17 JN9 74  
JN9 H18 H18 H 0 1 N N N -7.463 -11.961 1.050  10.727 -1.436 0.683  H18 JN9 75  
JN9 H20 H20 H 0 1 N N N 4.938  -11.447 5.581  -4.504 -5.348 0.396  H20 JN9 76  
JN9 H21 H21 H 0 1 N N N -3.966 -13.785 -0.227 6.608  -1.814 -1.577 H21 JN9 77  
JN9 H22 H22 H 0 1 N N N -2.933 -12.405 0.281  6.178  -0.669 -0.285 H22 JN9 78  
JN9 H23 H23 H 0 1 N N N -4.462 -11.923 2.144  7.250  -2.154 1.387  H23 JN9 79  
JN9 H24 H24 H 0 1 N N N -5.479 -13.334 1.695  7.680  -3.299 0.094  H24 JN9 80  
JN9 H25 H25 H 0 1 N N N -5.764 -12.277 -0.584 8.597  -0.393 0.277  H25 JN9 81  
JN9 H26 H26 H 0 1 N N N -4.951 -10.814 0.068  9.027  -1.538 -1.016 H26 JN9 82  
JN9 H27 H27 H 0 1 N N N 0.383  -9.590  2.218  4.163  2.298  -1.254 H27 JN9 83  
JN9 H28 H28 H 0 1 N N N -1.698 -8.431  1.654  2.298  2.835  0.295  H28 JN9 84  
JN9 H29 H29 H 0 1 N N N -1.939 -9.486  0.220  1.580  1.237  -0.020 H29 JN9 85  
JN9 H30 H30 H 0 1 N N N 0.601  -9.285  -1.420 2.219  -0.478 1.776  H30 JN9 86  
JN9 H31 H31 H 0 1 N N N -1.783 -6.039  1.706  5.202  3.408  0.336  H31 JN9 87  
JN9 H32 H32 H 0 1 N N N -1.177 -3.651  1.649  7.377  3.740  1.401  H32 JN9 88  
JN9 H33 H33 H 0 1 N N N 0.570  -2.838  0.129  8.144  2.213  3.168  H33 JN9 89  
JN9 H34 H34 H 0 1 N N N 1.715  -4.398  -1.412 6.739  0.336  3.893  H34 JN9 90  
JN9 H35 H35 H 0 1 N N N 1.922  -10.973 -1.615 1.094  4.861  -3.358 H35 JN9 91  
JN9 H36 H36 H 0 1 N N N 2.143  -12.565 -0.813 0.393  3.271  -3.746 H36 JN9 92  
JN9 H37 H37 H 0 1 N N N 4.298  -13.307 -0.128 -1.725 2.616  -2.858 H37 JN9 93  
JN9 H38 H38 H 0 1 N N N 6.573  -14.374 -0.606 -5.056 3.600  -1.585 H38 JN9 94  
JN9 H39 H39 H 0 1 N N N 8.005  -13.291 -0.532 -4.188 2.509  -2.695 H39 JN9 95  
JN9 H40 H40 H 0 1 N N N 6.310  -15.725 3.761  -3.802 -0.010 0.904  H40 JN9 96  
JN9 H41 H41 H 0 1 N N N 8.769  -15.399 3.569  -6.699 -0.602 0.144  H41 JN9 97  
JN9 H42 H42 H 0 1 N N N 8.520  -13.622 3.659  -5.872 -1.275 1.570  H42 JN9 98  
JN9 H43 H43 H 0 1 N N N 7.284  -14.280 5.931  -6.182 1.707  1.002  H43 JN9 99  
JN9 H44 H44 H 0 1 N N N 7.549  -16.694 5.690  -8.367 0.625  1.456  H44 JN9 100 
JN9 H45 H45 H 0 1 N N N 9.326  -16.507 5.505  -7.695 -0.115 2.928  H45 JN9 101 
JN9 H46 H46 H 0 1 N N N 7.679  -15.777 7.975  -7.906 2.880  2.378  H46 JN9 102 
JN9 H47 H47 H 0 1 N N N 8.741  -17.214 7.792  -8.961 1.948  3.467  H47 JN9 103 
JN9 H48 H48 H 0 1 N N N 9.853  -15.393 9.044  -7.167 3.097  4.735  H48 JN9 104 
JN9 H49 H49 H 0 1 N N N 10.693 -15.756 7.499  -6.994 1.328  4.844  H49 JN9 105 
JN9 H50 H50 H 0 1 N N N 10.517 -13.343 7.783  -5.481 3.150  2.917  H50 JN9 106 
JN9 H51 H51 H 0 1 N N N 8.744  -13.472 8.044  -4.809 2.410  4.390  H51 JN9 107 
JN9 H52 H52 H 0 1 N N N 10.299 -14.106 5.497  -5.270 0.155  3.467  H52 JN9 108 
JN9 H53 H53 H 0 1 N N N 9.157  -12.746 5.769  -4.215 1.087  2.378  H53 JN9 109 
JN9 H54 H54 H 0 1 N N N 7.739  -10.987 -1.085 -3.921 5.390  -0.474 H54 JN9 110 
JN9 H55 H55 H 0 1 N N N 6.288  -9.162  -1.861 -1.960 6.878  -0.400 H55 JN9 111 
JN9 H56 H56 H 0 1 N N N 3.840  -9.398  -1.772 0.125  6.222  -1.532 H56 JN9 112 
JN9 H57 H57 H 0 1 N N N -0.448 -12.655 1.244  3.483  -0.372 0.254  H57 JN9 113 
JN9 H58 H58 H 0 1 N N N 1.759  -7.116  -2.147 4.197  -0.879 3.330  H58 JN9 114 
JN9 H59 H59 H 0 1 N N N -0.005 -11.168 -0.267 2.390  2.037  -3.282 H59 JN9 115 
JN9 H60 H60 H 0 1 N N N 7.247  -12.827 1.855  -3.553 2.179  0.165  H60 JN9 116 
JN9 H61 H61 H 0 1 N N N 6.260  -13.007 4.526  -4.375 -1.686 -1.442 H61 JN9 117 
# 
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 
JN9 C40 C41 DOUB Y N 1   
JN9 C40 C39 SING Y N 2   
JN9 N6  C17 SING Y N 3   
JN9 N6  C18 SING Y N 4   
JN9 C41 C26 SING Y N 5   
JN9 C39 C28 DOUB Y N 6   
JN9 C17 C16 DOUB Y N 7   
JN9 C26 C25 SING N N 8   
JN9 C26 C27 DOUB Y N 9   
JN9 C25 C24 SING N N 10  
JN9 C23 C18 DOUB Y N 11  
JN9 C23 C22 SING Y N 12  
JN9 C18 C19 SING Y N 13  
JN9 C28 C27 SING Y N 14  
JN9 C28 C29 SING N N 15  
JN9 C29 N8  SING N N 16  
JN9 C16 C19 SING Y N 17  
JN9 C16 C15 SING N N 18  
JN9 C22 C21 DOUB Y N 19  
JN9 C19 C20 DOUB Y N 20  
JN9 C12 N4  SING N N 21  
JN9 C12 C11 SING N N 22  
JN9 N7  C24 SING N N 23  
JN9 N7  C14 SING N N 24  
JN9 C24 O2  DOUB N N 25  
JN9 C10 C11 SING N N 26  
JN9 C10 C9  SING N N 27  
JN9 C15 C14 SING N N 28  
JN9 C21 C20 SING Y N 29  
JN9 O1  C30 DOUB N N 30  
JN9 N8  C30 SING N N 31  
JN9 C14 C13 SING N N 32  
JN9 C9  C8  SING N N 33  
JN9 C30 C31 SING N N 34  
JN9 N5  C13 SING N N 35  
JN9 N5  C8  SING N N 36  
JN9 C13 O3  DOUB N N 37  
JN9 N1  C2  DOUB N N 38  
JN9 C8  C7  SING N N 39  
JN9 O   C   DOUB N N 40  
JN9 O4  C7  DOUB N N 41  
JN9 C7  N3  SING N N 42  
JN9 C31 N9  SING N N 43  
JN9 C31 C32 SING N N 44  
JN9 C   N9  SING N N 45  
JN9 C   C1  SING N N 46  
JN9 C2  N2  SING N N 47  
JN9 C2  N   SING N N 48  
JN9 C32 C33 SING N N 49  
JN9 C1  N   SING N N 50  
JN9 C1  C3  SING N N 51  
JN9 N3  C6  SING N N 52  
JN9 C4  C3  SING N N 53  
JN9 C4  C5  SING N N 54  
JN9 C33 C34 SING N N 55  
JN9 C33 C38 SING N N 56  
JN9 C6  C5  SING N N 57  
JN9 C34 C35 SING N N 58  
JN9 C38 C37 SING N N 59  
JN9 C35 C36 SING N N 60  
JN9 C37 C36 SING N N 61  
JN9 N1  H1  SING N N 62  
JN9 C8  H2  SING N N 63  
JN9 N2  H3  SING N N 64  
JN9 N2  H4  SING N N 65  
JN9 C9  H5  SING N N 66  
JN9 C9  H6  SING N N 67  
JN9 C1  H7  SING N N 68  
JN9 C5  H8  SING N N 69  
JN9 C5  H9  SING N N 70  
JN9 C6  H10 SING N N 71  
JN9 C6  H11 SING N N 72  
JN9 N3  H12 SING N N 73  
JN9 C4  H13 SING N N 74  
JN9 C4  H14 SING N N 75  
JN9 C3  H15 SING N N 76  
JN9 C3  H16 SING N N 77  
JN9 N4  H17 SING N N 78  
JN9 N4  H18 SING N N 79  
JN9 N   H20 SING N N 80  
JN9 C10 H21 SING N N 81  
JN9 C10 H22 SING N N 82  
JN9 C11 H23 SING N N 83  
JN9 C11 H24 SING N N 84  
JN9 C12 H25 SING N N 85  
JN9 C12 H26 SING N N 86  
JN9 C14 H27 SING N N 87  
JN9 C15 H28 SING N N 88  
JN9 C15 H29 SING N N 89  
JN9 C17 H30 SING N N 90  
JN9 C20 H31 SING N N 91  
JN9 C21 H32 SING N N 92  
JN9 C22 H33 SING N N 93  
JN9 C23 H34 SING N N 94  
JN9 C25 H35 SING N N 95  
JN9 C25 H36 SING N N 96  
JN9 C27 H37 SING N N 97  
JN9 C29 H38 SING N N 98  
JN9 C29 H39 SING N N 99  
JN9 C31 H40 SING N N 100 
JN9 C32 H41 SING N N 101 
JN9 C32 H42 SING N N 102 
JN9 C33 H43 SING N N 103 
JN9 C34 H44 SING N N 104 
JN9 C34 H45 SING N N 105 
JN9 C35 H46 SING N N 106 
JN9 C35 H47 SING N N 107 
JN9 C36 H48 SING N N 108 
JN9 C36 H49 SING N N 109 
JN9 C37 H50 SING N N 110 
JN9 C37 H51 SING N N 111 
JN9 C38 H52 SING N N 112 
JN9 C38 H53 SING N N 113 
JN9 C39 H54 SING N N 114 
JN9 C40 H55 SING N N 115 
JN9 C41 H56 SING N N 116 
JN9 N5  H57 SING N N 117 
JN9 N6  H58 SING N N 118 
JN9 N7  H59 SING N N 119 
JN9 N8  H60 SING N N 120 
JN9 N9  H61 SING N N 121 
# 
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 
JN9 InChI            InChI                1.06  "InChI=1S/C42H60N10O5/c43-19-8-6-17-33-38(54)46-20-9-7-18-34(52-42(44)45)40(56)51-35(22-27-11-2-1-3-12-27)39(55)48-25-29-14-10-13-28(21-29)23-37(53)49-36(41(57)50-33)24-30-26-47-32-16-5-4-15-31(30)32/h4-5,10,13-16,21,26-27,33-36,47H,1-3,6-9,11-12,17-20,22-25,43H2,(H,46,54)(H,48,55)(H,49,53)(H,50,57)(H,51,56)(H4,44,45,52)/t33-,34+,35+,36-/m0/s1" 
JN9 InChIKey         InChI                1.06  FYPRNDPBQZMJGG-NZKHRDNMSA-N                                                                                                                                                                                                                                                                                                                                
JN9 SMILES_CANONICAL CACTVS               3.385 "NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc4cccc(CNC(=O)[C@@H](CC5CCCCC5)NC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c4"                                                                                                                                                                                                                                        
JN9 SMILES           CACTVS               3.385 "NCCCC[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)Cc4cccc(CNC(=O)[CH](CC5CCCCC5)NC(=O)[CH](CCCCNC1=O)NC(N)=N)c4"                                                                                                                                                                                                                                               
JN9 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)Cc4c[nH]c5c4cccc5)CCCCN"                                                                                                                                                                                                                                  
JN9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)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           JN9 
_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-(1~{H}-indol-3-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 
JN9 "Create component"  2022-05-16 PDBE 
JN9 "Modify descriptor" 2022-08-22 RCSB 
JN9 "Initial release"   2023-03-22 RCSB 
# 
