data_JG0
# 
_chem_comp.id                                    JG0 
_chem_comp.name                                  "1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-(2-carbamimidamidoethyl)-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                               "C29 H48 N12 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-27 
_chem_comp.pdbx_modified_date                    2023-05-26 
_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                        644.769 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JG0 
_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        7ZW5 
_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 
JG0 N1  N1  N 0 1 N N N 8.177  -11.077 4.370  6.215   -5.270 1.139  N1  JG0 1  
JG0 C7  C1  C 0 1 N N N 1.637  -14.879 3.963  -2.761  -2.347 0.696  C7  JG0 2  
JG0 C8  C2  C 0 1 N N S 0.966  -13.821 3.085  -3.948  -1.429 0.813  C8  JG0 3  
JG0 N2  N2  N 0 1 N N N 9.258  -10.848 6.464  5.119   -3.410 1.987  N2  JG0 4  
JG0 C9  C3  C 0 1 N N N 0.398  -14.442 1.800  -5.137  -2.035 0.065  C9  JG0 5  
JG0 O1  O1  O 0 1 N N N 9.491  -16.432 2.181  5.277   0.965  0.946  O1  JG0 6  
JG0 C1  C4  C 0 1 N N R 6.495  -13.135 5.494  3.146   -3.631 0.019  C1  JG0 7  
JG0 C5  C5  C 0 1 N N N 3.286  -14.891 6.845  -0.420  -3.597 -0.377 C5  JG0 8  
JG0 C6  C6  C 0 1 N N N 2.096  -15.616 6.248  -1.708  -4.373 -0.099 C6  JG0 9  
JG0 N3  N3  N 0 1 N N N 1.414  -14.777 5.267  -2.852  -3.441 -0.110 N3  JG0 10 
JG0 C4  C7  C 0 1 N N N 4.325  -14.470 5.818  0.761   -4.326 0.268  C4  JG0 11 
JG0 O4  O2  O 0 1 N N N 2.379  -15.734 3.475  -1.738  -2.114 1.305  O4  JG0 12 
JG0 C3  C8  C 0 1 N N N 5.468  -13.709 6.477  1.961   -4.302 -0.680 C3  JG0 13 
JG0 O3  O3  O 0 1 N N N 0.963  -11.145 4.042  -3.470  0.715  2.301  O3  JG0 14 
JG0 C2  C9  C 0 1 N N N 8.332  -11.418 5.753  5.219   -4.432 1.074  C2  JG0 15 
JG0 N4  N4  N 0 1 N N N -3.415 -11.286 0.698  -9.946  -1.485 -0.958 N4  JG0 16 
JG0 N   N5  N 0 1 N N N 7.489  -12.384 6.238  4.267   -4.572 0.092  N   JG0 17 
JG0 C   C10 C 0 1 N N N 7.129  -14.253 4.656  3.563   -2.413 -0.764 C   JG0 18 
JG0 O   O4  O 0 1 N N N 6.597  -14.623 3.610  3.378   -2.358 -1.961 O   JG0 19 
JG0 C10 C11 C 0 1 N N N -0.237 -13.405 0.872  -6.377  -1.166 0.287  C10 JG0 20 
JG0 C11 C12 C 0 1 N N N -1.542 -12.794 1.386  -7.565  -1.772 -0.462 C11 JG0 21 
JG0 C12 C13 C 0 1 N N N -2.063 -11.766 0.395  -8.805  -0.903 -0.239 C12 JG0 22 
JG0 C13 C14 C 0 1 N N N 1.825  -11.516 3.241  -3.421  0.909  1.105  C13 JG0 23 
JG0 C14 C15 C 0 1 N N S 2.897  -10.536 2.771  -3.141  2.287  0.564  C14 JG0 24 
JG0 C15 C16 C 0 1 N N N 2.268  -9.181  2.429  -2.519  2.174  -0.829 C15 JG0 25 
JG0 C16 C17 C 0 1 N N N 2.068  -8.932  0.950  -1.137  1.528  -0.720 C16 JG0 26 
JG0 C17 C18 C 0 1 N N N 1.042  -7.399  -0.592 0.639   0.718  -2.217 C17 JG0 27 
JG0 C18 C19 C 0 1 N N N 5.047  -11.226 1.898  -1.348  3.858  0.871  C18 JG0 28 
JG0 C19 C20 C 0 1 N N N 5.828  -11.672 0.685  -0.350  4.604  1.717  C19 JG0 29 
JG0 C20 C21 C 0 1 Y N N 7.331  -11.538 0.842  0.889   4.879  0.903  C20 JG0 30 
JG0 C21 C22 C 0 1 Y N N 8.099  -12.650 1.170  1.977   4.030  0.993  C21 JG0 31 
JG0 C22 C23 C 0 1 Y N N 9.481  -12.557 1.302  3.112   4.280  0.246  C22 JG0 32 
JG0 C23 C24 C 0 1 N N N 10.283 -13.791 1.660  4.298   3.357  0.349  C23 JG0 33 
JG0 C24 C25 C 0 1 N N N 9.412  -15.596 3.077  4.652   1.010  -0.093 C24 JG0 34 
JG0 C25 C26 C 0 1 N N N 8.836  -15.950 4.438  4.517   -0.216 -0.957 C25 JG0 35 
JG0 C26 C27 C 0 1 Y N N 10.094 -11.325 1.110  3.160   5.378  -0.592 C26 JG0 36 
JG0 C27 C28 C 0 1 Y N N 9.334  -10.207 0.799  2.073   6.228  -0.682 C27 JG0 37 
JG0 C28 C29 C 0 1 Y N N 7.960  -10.315 0.660  0.937   5.978  0.065  C28 JG0 38 
JG0 N10 N6  N 0 1 N N N 9.838  -14.343 2.930  4.062   2.170  -0.495 N10 JG0 39 
JG0 N11 N7  N 0 1 N N N 8.256  -14.805 5.113  4.153   -1.371 -0.106 N11 JG0 40 
JG0 N5  N8  N 0 1 N N N 1.926  -12.772 2.780  -3.618  -0.116 0.229  N5  JG0 41 
JG0 N6  N9  N 0 1 N N N 1.606  -7.576  0.685  -0.600  1.293  -2.063 N6  JG0 42 
JG0 N7  N10 N 0 1 N N N 1.555  -8.329  -1.531 1.116   0.509  -3.412 N7  JG0 43 
JG0 N8  N11 N 0 1 N N N 0.145  -6.453  -0.791 1.375   0.363  -1.111 N8  JG0 44 
JG0 N9  N12 N 0 1 N N N 3.740  -11.037 1.697  -2.200  2.977  1.475  N9  JG0 45 
JG0 O2  O5  O 0 1 N N N 5.570  -11.059 3.002  -1.394  4.036  -0.328 O2  JG0 46 
JG0 H1  H1  H 0 1 N N N 8.842  -10.390 4.077  6.887   -5.171 1.832  H1  JG0 47 
JG0 H2  H2  H 0 1 N N N 0.129  -13.388 3.652  -4.207  -1.303 1.865  H2  JG0 48 
JG0 H3  H3  H 0 1 N N N 9.385  -11.109 7.421  5.790   -3.311 2.681  H3  JG0 49 
JG0 H4  H4  H 0 1 N N N 9.843  -10.148 6.054  4.377   -2.787 1.939  H4  JG0 50 
JG0 H5  H5  H 0 1 N N N -0.367 -15.182 2.076  -4.911  -2.079 -1.001 H5  JG0 51 
JG0 H6  H6  H 0 1 N N N 1.215  -14.943 1.261  -5.327  -3.041 0.438  H6  JG0 52 
JG0 H7  H7  H 0 1 N N N 5.968  -12.454 4.810  2.854   -3.334 1.026  H7  JG0 53 
JG0 H8  H8  H 0 1 N N N 3.769  -15.558 7.574  -0.261  -3.529 -1.454 H8  JG0 54 
JG0 H9  H9  H 0 1 N N N 2.921  -13.990 7.359  -0.502  -2.594 0.042  H9  JG0 55 
JG0 H10 H10 H 0 1 N N N 1.392  -15.875 7.052  -1.850  -5.131 -0.870 H10 JG0 56 
JG0 H11 H11 H 0 1 N N N 2.445  -16.536 5.755  -1.640  -4.854 0.877  H11 JG0 57 
JG0 H12 H12 H 0 1 N N N 0.753  -14.099 5.590  -3.632  -3.600 -0.664 H12 JG0 58 
JG0 H13 H13 H 0 1 N N N 3.847  -13.823 5.068  1.026   -3.831 1.202  H13 JG0 59 
JG0 H14 H14 H 0 1 N N N 4.727  -15.367 5.325  0.481   -5.360 0.473  H14 JG0 60 
JG0 H15 H15 H 0 1 N N N 5.991  -14.396 7.159  1.703   -3.740 -1.579 H15 JG0 61 
JG0 H16 H16 H 0 1 N N N 5.040  -12.876 7.053  2.230   -5.322 -0.954 H16 JG0 62 
JG0 H17 H17 H 0 1 N N N -3.693 -10.616 0.010  -10.778 -0.928 -0.827 H17 JG0 63 
JG0 H18 H18 H 0 1 N N N -4.052 -12.057 0.689  -9.737  -1.596 -1.939 H18 JG0 64 
JG0 H20 H20 H 0 1 N N N 7.568  -12.594 7.212  4.337   -5.293 -0.553 H20 JG0 65 
JG0 H21 H21 H 0 1 N N N -0.444 -13.891 -0.093 -6.603  -1.121 1.352  H21 JG0 66 
JG0 H22 H22 H 0 1 N N N 0.487  -12.590 0.724  -6.187  -0.159 -0.086 H22 JG0 67 
JG0 H23 H23 H 0 1 N N N -1.358 -12.306 2.354  -7.339  -1.816 -1.527 H23 JG0 68 
JG0 H24 H24 H 0 1 N N N -2.291 -13.589 1.513  -7.755  -2.778 -0.088 H24 JG0 69 
JG0 H25 H25 H 0 1 N N N -2.073 -12.223 -0.606 -8.615  0.104  -0.613 H25 JG0 70 
JG0 H26 H26 H 0 1 N N N -1.380 -10.904 0.398  -9.031  -0.858 0.826  H26 JG0 71 
JG0 H27 H27 H 0 1 N N N 3.551  -10.359 3.637  -4.071  2.852  0.504  H27 JG0 72 
JG0 H28 H28 H 0 1 N N N 2.922  -8.390  2.824  -3.158  1.559  -1.463 H28 JG0 73 
JG0 H29 H29 H 0 1 N N N 1.286  -9.125  2.922  -2.423  3.168  -1.265 H29 JG0 74 
JG0 H30 H30 H 0 1 N N N 1.321  -9.643  0.567  -0.468  2.193  -0.172 H30 JG0 75 
JG0 H31 H31 H 0 1 N N N 3.025  -9.090  0.430  -1.219  0.579  -0.191 H31 JG0 76 
JG0 H32 H32 H 0 1 N N N 5.513  -11.061 -0.174 -0.785  5.548  2.046  H32 JG0 77 
JG0 H33 H33 H 0 1 N N N 5.592  -12.729 0.490  -0.087  4.002  2.587  H33 JG0 78 
JG0 H34 H34 H 0 1 N N N 7.614  -13.603 1.325  1.939   3.172  1.647  H34 JG0 79 
JG0 H35 H35 H 0 1 N N N 10.153 -14.547 0.872  5.194   3.875  0.007  H35 JG0 80 
JG0 H36 H36 H 0 1 N N N 11.347 -13.521 1.737  4.429   3.047  1.386  H36 JG0 81 
JG0 H37 H37 H 0 1 N N N 8.054  -16.712 4.302  3.738   -0.053 -1.702 H37 JG0 82 
JG0 H38 H38 H 0 1 N N N 9.641  -16.358 5.066  5.465   -0.416 -1.457 H38 JG0 83 
JG0 H39 H39 H 0 1 N N N 11.166 -11.237 1.203  4.047   5.572  -1.178 H39 JG0 84 
JG0 H40 H40 H 0 1 N N N 9.815  -9.249  0.665  2.112   7.087  -1.335 H40 JG0 85 
JG0 H41 H41 H 0 1 N N N 7.375  -9.442  0.409  0.088   6.641  -0.006 H41 JG0 86 
JG0 H42 H42 H 0 1 N N N 9.853  -13.750 3.735  3.515   2.213  -1.294 H42 JG0 87 
JG0 H43 H43 H 0 1 N N N 8.702  -14.427 5.924  4.321   -1.387 0.850  H43 JG0 88 
JG0 H44 H44 H 0 1 N N N 2.704  -12.999 2.195  -3.544  0.012  -0.730 H44 JG0 89 
JG0 H45 H45 H 0 1 N N N 1.683  -6.835  1.353  -1.119  1.544  -2.843 H45 JG0 90 
JG0 H46 H46 H 0 1 N N N 2.226  -8.945  -1.119 0.598   0.759  -4.192 H46 JG0 91 
JG0 H47 H47 H 0 1 N N N -0.134 -5.862  -0.034 1.019   0.518  -0.222 H47 JG0 92 
JG0 H48 H48 H 0 1 N N N -0.256 -6.327  -1.698 2.249   -0.043 -1.220 H48 JG0 93 
JG0 H49 H49 H 0 1 N N N 3.339  -11.241 0.804  -2.190  2.817  2.431  H49 JG0 94 
# 
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 
JG0 N7  C17 DOUB N N 1  
JG0 N8  C17 SING N N 2  
JG0 C17 N6  SING N N 3  
JG0 C12 N4  SING N N 4  
JG0 C12 C11 SING N N 5  
JG0 C28 C27 DOUB Y N 6  
JG0 C28 C20 SING Y N 7  
JG0 C19 C20 SING N N 8  
JG0 C19 C18 SING N N 9  
JG0 N6  C16 SING N N 10 
JG0 C27 C26 SING Y N 11 
JG0 C20 C21 DOUB Y N 12 
JG0 C10 C11 SING N N 13 
JG0 C10 C9  SING N N 14 
JG0 C16 C15 SING N N 15 
JG0 C26 C22 DOUB Y N 16 
JG0 C21 C22 SING Y N 17 
JG0 C22 C23 SING N N 18 
JG0 C23 N10 SING N N 19 
JG0 N9  C18 SING N N 20 
JG0 N9  C14 SING N N 21 
JG0 C9  C8  SING N N 22 
JG0 C18 O2  DOUB N N 23 
JG0 O1  C24 DOUB N N 24 
JG0 C15 C14 SING N N 25 
JG0 C14 C13 SING N N 26 
JG0 N5  C8  SING N N 27 
JG0 N5  C13 SING N N 28 
JG0 N10 C24 SING N N 29 
JG0 C24 C25 SING N N 30 
JG0 C8  C7  SING N N 31 
JG0 C13 O3  DOUB N N 32 
JG0 O4  C7  DOUB N N 33 
JG0 O   C   DOUB N N 34 
JG0 C7  N3  SING N N 35 
JG0 N1  C2  DOUB N N 36 
JG0 C25 N11 SING N N 37 
JG0 C   N11 SING N N 38 
JG0 C   C1  SING N N 39 
JG0 N3  C6  SING N N 40 
JG0 C1  N   SING N N 41 
JG0 C1  C3  SING N N 42 
JG0 C2  N   SING N N 43 
JG0 C2  N2  SING N N 44 
JG0 C4  C3  SING N N 45 
JG0 C4  C5  SING N N 46 
JG0 C6  C5  SING N N 47 
JG0 N1  H1  SING N N 48 
JG0 C8  H2  SING N N 49 
JG0 N2  H3  SING N N 50 
JG0 N2  H4  SING N N 51 
JG0 C9  H5  SING N N 52 
JG0 C9  H6  SING N N 53 
JG0 C1  H7  SING N N 54 
JG0 C5  H8  SING N N 55 
JG0 C5  H9  SING N N 56 
JG0 C6  H10 SING N N 57 
JG0 C6  H11 SING N N 58 
JG0 N3  H12 SING N N 59 
JG0 C4  H13 SING N N 60 
JG0 C4  H14 SING N N 61 
JG0 C3  H15 SING N N 62 
JG0 C3  H16 SING N N 63 
JG0 N4  H17 SING N N 64 
JG0 N4  H18 SING N N 65 
JG0 N   H20 SING N N 66 
JG0 C10 H21 SING N N 67 
JG0 C10 H22 SING N N 68 
JG0 C11 H23 SING N N 69 
JG0 C11 H24 SING N N 70 
JG0 C12 H25 SING N N 71 
JG0 C12 H26 SING N N 72 
JG0 C14 H27 SING N N 73 
JG0 C15 H28 SING N N 74 
JG0 C15 H29 SING N N 75 
JG0 C16 H30 SING N N 76 
JG0 C16 H31 SING N N 77 
JG0 C19 H32 SING N N 78 
JG0 C19 H33 SING N N 79 
JG0 C21 H34 SING N N 80 
JG0 C23 H35 SING N N 81 
JG0 C23 H36 SING N N 82 
JG0 C25 H37 SING N N 83 
JG0 C25 H38 SING N N 84 
JG0 C26 H39 SING N N 85 
JG0 C27 H40 SING N N 86 
JG0 C28 H41 SING N N 87 
JG0 N10 H42 SING N N 88 
JG0 N11 H43 SING N N 89 
JG0 N5  H44 SING N N 90 
JG0 N6  H45 SING N N 91 
JG0 N7  H46 SING N N 92 
JG0 N8  H47 SING N N 93 
JG0 N8  H48 SING N N 94 
JG0 N9  H49 SING N N 95 
# 
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 
JG0 InChI            InChI                1.06  "InChI=1S/C29H48N12O5/c30-11-3-1-8-20-25(44)35-12-4-2-9-21(41-29(33)34)26(45)38-17-24(43)37-16-19-7-5-6-18(14-19)15-23(42)39-22(27(46)40-20)10-13-36-28(31)32/h5-7,14,20-22H,1-4,8-13,15-17,30H2,(H,35,44)(H,37,43)(H,38,45)(H,39,42)(H,40,46)(H4,31,32,36)(H4,33,34,41)/t20-,21+,22-/m0/s1" 
JG0 InChIKey         InChI                1.06  BLTNNRHGYHMJIZ-BDTNDASRSA-N                                                                                                                                                                                                                                                                  
JG0 SMILES_CANONICAL CACTVS               3.385 "NCCCC[C@@H]1NC(=O)[C@H](CCNC(N)=N)NC(=O)Cc2cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c2"                                                                                                                                                                                                  
JG0 SMILES           CACTVS               3.385 "NCCCC[CH]1NC(=O)[CH](CCNC(N)=N)NC(=O)Cc2cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N)c2"                                                                                                                                                                                                       
JG0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\NCC[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)NCC(=O)NCc2cccc(c2)CC(=O)N1)N/C(=N/[H])/N)CCCCN"                                                                                                                                                                                      
JG0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2cc(c1)CNC(=O)CNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)CCNC(=N)N)CCCCN)NC(=N)N"                                                                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           JG0 
_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-[(8~{R},15~{S},18~{S})-15-(4-azanylbutyl)-18-(2-carbamimidamidoethyl)-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 
JG0 "Create component"  2022-05-23 PDBE 
JG0 "Modify descriptor" 2022-08-22 RCSB 
JG0 "Initial release"   2023-05-31 RCSB 
# 
