data_7ZH
# 
_chem_comp.id                                    7ZH 
_chem_comp.name                                  "methyl 6-[4-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H34 N10 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-09-17 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        622.632 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7ZH 
_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        7PPY 
_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 
7ZH C1  C1  C 0 1 Y N N 32.632 25.298 185.534 -11.937 1.111  -0.307 C1  7ZH 1  
7ZH C10 C2  C 0 1 Y N N 31.580 26.530 182.176 -8.726  -0.131 -1.673 C10 7ZH 2  
7ZH C11 C3  C 0 1 N N N 33.746 24.545 186.170 -13.207 1.695  -0.781 C11 7ZH 3  
7ZH C12 C4  C 0 1 N N N 27.548 27.996 180.814 -5.008  -1.124 -0.019 C12 7ZH 4  
7ZH C13 C5  C 0 1 N N N 25.634 28.787 179.454 -2.583  -1.253 -0.212 C13 7ZH 5  
7ZH C14 C6  C 0 1 N N N 25.564 29.969 178.507 -1.413  -1.893 0.539  C14 7ZH 6  
7ZH C15 C7  C 0 1 N N N 24.332 30.845 178.660 -0.102  -1.548 -0.171 C15 7ZH 7  
7ZH C16 C8  C 0 1 N N N 24.496 31.909 179.717 1.068   -2.188 0.579  C16 7ZH 8  
7ZH C17 C9  C 0 1 N N N 25.059 34.263 180.000 3.517   -2.326 0.396  C17 7ZH 9  
7ZH C18 C10 C 0 1 N N N 36.097 24.371 186.282 -15.392 2.591  -0.434 C18 7ZH 10 
7ZH C19 C11 C 0 1 N N N 25.641 36.652 180.323 5.967   -2.516 0.286  C19 7ZH 11 
7ZH C2  C12 C 0 1 Y N N 31.571 25.749 186.319 -11.739 0.896  1.069  C2  7ZH 12 
7ZH C20 C13 C 0 1 N N R 26.327 37.828 179.655 7.114   -2.031 -0.603 C20 7ZH 13 
7ZH C21 C14 C 0 1 N N S 27.850 37.759 179.528 8.445   -2.638 -0.119 C21 7ZH 14 
7ZH C22 C15 C 0 1 N N R 28.328 38.425 180.819 9.328   -1.407 0.202  C22 7ZH 15 
7ZH C23 C16 C 0 1 N N R 27.260 39.501 181.000 8.640   -0.290 -0.624 C23 7ZH 16 
7ZH C24 C17 C 0 1 Y N N 26.923 39.190 183.494 8.139   1.710  0.831  C24 7ZH 17 
7ZH C25 C18 C 0 1 Y N N 26.805 41.196 184.174 9.875   2.962  0.476  C25 7ZH 18 
7ZH C26 C19 C 0 1 Y N N 26.702 42.419 184.864 10.881  3.941  0.414  C26 7ZH 19 
7ZH C27 C20 C 0 1 Y N N 26.983 43.470 182.821 12.043  2.604  -1.066 C27 7ZH 20 
7ZH C28 C21 C 0 1 Y N N 26.998 41.264 182.804 10.034  1.797  -0.295 C28 7ZH 21 
7ZH C3  C22 C 0 1 Y N N 30.534 26.447 185.752 -10.576 0.357  1.529  C3  7ZH 22 
7ZH C4  C23 C 0 1 Y N N 30.512 26.725 184.362 -9.553  0.009  0.620  C4  7ZH 23 
7ZH C5  C24 C 0 1 Y N N 31.594 26.259 183.563 -9.745  0.223  -0.769 C5  7ZH 24 
7ZH C6  C25 C 0 1 Y N N 32.643 25.547 184.183 -10.952 0.773  -1.222 C6  7ZH 25 
7ZH C7  C26 C 0 1 Y N N 29.461 27.441 183.734 -8.346  -0.546 1.071  C7  7ZH 26 
7ZH C8  C27 C 0 1 Y N N 29.477 27.672 182.377 -7.366  -0.874 0.159  C8  7ZH 27 
7ZH C9  C28 C 0 1 Y N N 30.551 27.222 181.611 -7.563  -0.660 -1.210 C9  7ZH 28 
7ZH N1  N1  N 0 1 N N N 28.439 28.411 181.767 -6.163  -1.427 0.607  N1  7ZH 29 
7ZH N10 N2  N 0 1 Y N N 27.093 42.374 182.065 11.123  1.662  -1.043 N10 7ZH 30 
7ZH N2  N3  N 0 1 N N N 26.687 28.968 180.441 -3.838  -1.583 0.468  N2  7ZH 31 
7ZH N3  N4  N 0 1 N N N 24.979 33.181 179.196 2.323   -1.858 -0.101 N3  7ZH 32 
7ZH N4  N5  N 0 1 N N N 25.512 35.452 179.502 4.695   -2.017 -0.243 N4  7ZH 33 
7ZH N5  N6  N 0 1 N N N 24.725 34.223 181.254 3.532   -3.063 1.470  N5  7ZH 34 
7ZH N6  N7  N 0 1 Y N N 27.074 39.962 182.372 8.926   1.026  -0.048 N6  7ZH 35 
7ZH N7  N8  N 0 1 Y N N 26.761 39.876 184.598 8.696   2.846  1.135  N7  7ZH 36 
7ZH N8  N9  N 0 1 N N N 26.522 42.513 186.186 10.776  5.111  1.145  N8  7ZH 37 
7ZH N9  N10 N 0 1 Y N N 26.798 43.559 184.142 11.936  3.716  -0.362 N9  7ZH 38 
7ZH O1  O1  O 0 1 N N N 29.476 26.908 186.469 -10.400 0.156  2.861  O1  7ZH 39 
7ZH O2  O2  O 0 1 N N N 27.519 26.856 180.347 -5.022  -0.437 -1.021 O2  7ZH 40 
7ZH O3  O3  O 0 1 N N N 34.907 24.731 185.538 -14.170 2.021  0.103  O3  7ZH 41 
7ZH O4  O4  O 0 1 N N N 33.622 23.845 187.141 -13.383 1.883  -1.968 O4  7ZH 42 
7ZH O5  O5  O 0 1 N N N 28.297 38.480 178.381 9.040   -3.426 -1.151 O5  7ZH 43 
7ZH O6  O6  O 0 1 N N N 29.608 39.028 180.650 10.671  -1.615 -0.240 O6  7ZH 44 
7ZH O7  O7  O 0 1 N N N 26.050 38.924 180.559 7.235   -0.602 -0.508 O7  7ZH 45 
7ZH H5  H1  H 0 1 N N N 32.394 26.185 181.557 -8.867  0.021  -2.733 H5  7ZH 46 
7ZH H9  H2  H 0 1 N N N 24.669 28.685 179.973 -2.454  -0.171 -0.232 H9  7ZH 47 
7ZH H10 H3  H 0 1 N N N 25.838 27.874 178.875 -2.611  -1.634 -1.233 H10 7ZH 48 
7ZH H11 H4  H 0 1 N N N 25.581 29.582 177.477 -1.384  -1.512 1.559  H11 7ZH 49 
7ZH H12 H5  H 0 1 N N N 26.451 30.596 178.678 -1.542  -2.975 0.558  H12 7ZH 50 
7ZH H13 H6  H 0 1 N N N 24.128 31.336 177.697 -0.131  -1.930 -1.192 H13 7ZH 51 
7ZH H14 H7  H 0 1 N N N 23.479 30.207 178.934 0.027   -0.466 -0.191 H14 7ZH 52 
7ZH H16 H8  H 0 1 N N N 23.520 32.077 180.195 1.096   -1.807 1.600  H16 7ZH 53 
7ZH H15 H9  H 0 1 N N N 25.214 31.546 180.467 0.938   -3.270 0.599  H15 7ZH 54 
7ZH H22 H10 H 0 1 N N N 36.988 24.565 185.666 -15.160 3.514  -0.966 H22 7ZH 55 
7ZH H21 H11 H 0 1 N N N 36.149 24.971 187.202 -15.853 1.882  -1.122 H21 7ZH 56 
7ZH H20 H12 H 0 1 N N N 36.057 23.303 186.542 -16.082 2.807  0.382  H20 7ZH 57 
7ZH H24 H13 H 0 1 N N N 24.631 36.972 180.618 5.953   -3.606 0.299  H24 7ZH 58 
7ZH H23 H14 H 0 1 N N N 26.219 36.388 181.221 6.110   -2.142 1.300  H23 7ZH 59 
7ZH H1  H15 H 0 1 N N N 31.565 25.548 187.380 -12.518 1.161  1.768  H1  7ZH 60 
7ZH H25 H16 H 0 1 N N N 25.880 38.011 178.667 6.927   -2.319 -1.638 H25 7ZH 61 
7ZH H26 H17 H 0 1 N N N 28.179 36.710 179.500 8.287   -3.238 0.777  H26 7ZH 62 
7ZH H28 H18 H 0 1 N N N 28.309 37.711 181.656 9.302   -1.176 1.266  H28 7ZH 63 
7ZH H30 H19 H 0 1 N N N 27.521 40.358 180.362 8.960   -0.330 -1.665 H30 7ZH 64 
7ZH H31 H20 H 0 1 N N N 26.936 38.110 183.470 7.192   1.362  1.214  H31 7ZH 65 
7ZH H34 H21 H 0 1 N N N 27.053 44.410 182.294 12.918  2.461  -1.683 H34 7ZH 66 
7ZH H2  H22 H 0 1 N N N 33.469 25.192 183.585 -11.114 0.932  -2.278 H2  7ZH 67 
7ZH H3  H23 H 0 1 N N N 28.638 27.810 184.328 -8.186  -0.714 2.126  H3  7ZH 68 
7ZH H4  H24 H 0 1 N N N 30.568 27.425 180.550 -6.785  -0.929 -1.909 H4  7ZH 69 
7ZH H7  H25 H 0 1 N N N 28.343 29.359 182.070 -6.159  -2.029 1.367  H7  7ZH 70 
7ZH H8  H26 H 0 1 N N N 26.779 29.867 180.870 -3.827  -2.131 1.268  H8  7ZH 71 
7ZH H17 H27 H 0 1 N N N 25.253 33.253 178.237 2.312   -1.310 -0.900 H17 7ZH 72 
7ZH H18 H28 H 0 1 N N N 25.765 35.502 178.536 4.683   -1.469 -1.043 H18 7ZH 73 
7ZH H19 H29 H 0 1 N N N 24.851 35.107 181.704 4.374   -3.394 1.820  H19 7ZH 74 
7ZH H33 H30 H 0 1 N N N 26.484 43.477 186.450 10.001  5.263  1.708  H33 7ZH 75 
7ZH H32 H31 H 0 1 N N N 25.665 42.065 186.438 11.477  5.779  1.094  H32 7ZH 76 
7ZH H6  H32 H 0 1 N N N 29.585 26.672 187.383 -10.693 -0.712 3.170  H6  7ZH 77 
7ZH H27 H33 H 0 1 N N N 29.243 38.425 178.321 9.881   -3.832 -0.901 H27 7ZH 78 
7ZH H29 H34 H 0 1 N N N 29.878 39.433 181.466 11.114  -2.363 0.184  H29 7ZH 79 
# 
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 
7ZH O5  C21 SING N N 1  
7ZH C14 C15 SING N N 2  
7ZH C14 C13 SING N N 3  
7ZH C15 C16 SING N N 4  
7ZH N3  C16 SING N N 5  
7ZH N3  C17 SING N N 6  
7ZH C13 N2  SING N N 7  
7ZH N4  C17 SING N N 8  
7ZH N4  C19 SING N N 9  
7ZH C21 C20 SING N N 10 
7ZH C21 C22 SING N N 11 
7ZH C20 C19 SING N N 12 
7ZH C20 O7  SING N N 13 
7ZH C17 N5  DOUB N N 14 
7ZH O2  C12 DOUB N N 15 
7ZH N2  C12 SING N N 16 
7ZH O7  C23 SING N N 17 
7ZH O6  C22 SING N N 18 
7ZH C12 N1  SING N N 19 
7ZH C22 C23 SING N N 20 
7ZH C23 N6  SING N N 21 
7ZH C9  C10 DOUB Y N 22 
7ZH C9  C8  SING Y N 23 
7ZH N1  C8  SING N N 24 
7ZH N10 C28 DOUB Y N 25 
7ZH N10 C27 SING Y N 26 
7ZH C10 C5  SING Y N 27 
7ZH N6  C28 SING Y N 28 
7ZH N6  C24 SING Y N 29 
7ZH C8  C7  DOUB Y N 30 
7ZH C28 C25 SING Y N 31 
7ZH C27 N9  DOUB Y N 32 
7ZH C24 N7  DOUB Y N 33 
7ZH C5  C6  DOUB Y N 34 
7ZH C5  C4  SING Y N 35 
7ZH C7  C4  SING Y N 36 
7ZH N9  C26 SING Y N 37 
7ZH C25 N7  SING Y N 38 
7ZH C25 C26 DOUB Y N 39 
7ZH C6  C1  SING Y N 40 
7ZH C4  C3  DOUB Y N 41 
7ZH C26 N8  SING N N 42 
7ZH C1  C11 SING N N 43 
7ZH C1  C2  DOUB Y N 44 
7ZH O3  C11 SING N N 45 
7ZH O3  C18 SING N N 46 
7ZH C3  C2  SING Y N 47 
7ZH C3  O1  SING N N 48 
7ZH C11 O4  DOUB N N 49 
7ZH C10 H5  SING N N 50 
7ZH C13 H9  SING N N 51 
7ZH C13 H10 SING N N 52 
7ZH C14 H11 SING N N 53 
7ZH C14 H12 SING N N 54 
7ZH C15 H13 SING N N 55 
7ZH C15 H14 SING N N 56 
7ZH C16 H16 SING N N 57 
7ZH C16 H15 SING N N 58 
7ZH C18 H22 SING N N 59 
7ZH C18 H21 SING N N 60 
7ZH C18 H20 SING N N 61 
7ZH C19 H24 SING N N 62 
7ZH C19 H23 SING N N 63 
7ZH C2  H1  SING N N 64 
7ZH C20 H25 SING N N 65 
7ZH C21 H26 SING N N 66 
7ZH C22 H28 SING N N 67 
7ZH C23 H30 SING N N 68 
7ZH C24 H31 SING N N 69 
7ZH C27 H34 SING N N 70 
7ZH C6  H2  SING N N 71 
7ZH C7  H3  SING N N 72 
7ZH C9  H4  SING N N 73 
7ZH N1  H7  SING N N 74 
7ZH N2  H8  SING N N 75 
7ZH N3  H17 SING N N 76 
7ZH N4  H18 SING N N 77 
7ZH N5  H19 SING N N 78 
7ZH N8  H33 SING N N 79 
7ZH N8  H32 SING N N 80 
7ZH O1  H6  SING N N 81 
7ZH O5  H27 SING N N 82 
7ZH O6  H29 SING N N 83 
# 
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 
7ZH InChI            InChI                1.06  "InChI=1S/C28H34N10O7/c1-44-26(42)15-8-14-4-5-16(10-17(14)18(39)9-15)37-28(43)32-7-3-2-6-31-27(30)33-11-19-21(40)22(41)25(45-19)38-13-36-20-23(29)34-12-35-24(20)38/h4-5,8-10,12-13,19,21-22,25,39-41H,2-3,6-7,11H2,1H3,(H2,29,34,35)(H3,30,31,33)(H2,32,37,43)/t19-,21-,22-,25-/m1/s1" 
7ZH InChIKey         InChI                1.06  AUWUXQSTBMRGEC-PTGPVQHPSA-N                                                                                                                                                                                                                                                             
7ZH SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1"                                                                                                                                                                                           
7ZH SMILES           CACTVS               3.385 "COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)ccc2c1"                                                                                                                                                                                                
7ZH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/NCCCCNC(=O)Nc1ccc2cc(cc(c2c1)O)C(=O)OC)\NC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O"                                                                                                                                                                                    
7ZH SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)c1cc2ccc(cc2c(c1)O)NC(=O)NCCCCNC(=N)NCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O"                                                                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           7ZH 
_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        "methyl 6-[4-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7ZH "Create component"  2021-09-17 PDBE 
7ZH "Initial release"   2022-04-06 RCSB 
7ZH "Modify descriptor" 2022-08-22 RCSB 
# 
