data_A1JCH
# 
_chem_comp.id                                    A1JCH 
_chem_comp.name                                  "[(2~{S})-2-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]-1-oxidanyl-3-(1~{H}-1,2,3,4-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H29 Cl N9 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-07 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        605.926 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JCH 
_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        9R0H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1JCH C1  C1  C  0 1 N N S N N N 26.935 -27.513 -4.658  4.081   0.536  0.003  C1  A1JCH 1  
A1JCH C2  C2  C  0 1 N N N N N N 28.772 -26.887 -3.098  2.086   1.657  0.717  C2  A1JCH 2  
A1JCH C3  C3  C  0 1 N N R N N N 30.276 -27.003 -3.031  0.739   2.171  0.207  C3  A1JCH 3  
A1JCH C4  C4  C  0 1 N N R N N N 31.969 -25.567 -2.270  -1.489  1.656  0.004  C4  A1JCH 4  
A1JCH C5  C5  C  0 1 N N R N N N 32.204 -26.933 -1.640  -1.447  2.695  1.146  C5  A1JCH 5  
A1JCH C6  C6  C  0 1 N N S N N N 30.813 -27.555 -1.716  0.053   3.042  1.283  C6  A1JCH 6  
A1JCH C7  C7  C  0 1 Y N N N N N 30.723 -23.407 0.216   -3.462  -1.131 1.207  C7  A1JCH 7  
A1JCH C8  C8  C  0 1 Y N N N N N 31.993 -22.801 0.066   -4.356  -0.589 0.258  C8  A1JCH 8  
A1JCH C11 C9  C  0 1 Y N N N N N 32.782 -21.705 0.563   -5.649  -0.922 -0.187 C11 A1JCH 9  
A1JCH C12 C10 C  0 1 N N N N N N 30.961 -20.420 1.785   -7.666  -2.339 -0.136 C12 A1JCH 10 
A1JCH C15 C11 C  0 1 N N N N N N 29.848 -19.125 3.496   -9.168  -3.919 1.026  C15 A1JCH 11 
A1JCH C16 C12 C  0 1 N N N N N N 30.655 -20.386 3.284   -7.950  -3.836 0.083  C16 A1JCH 12 
A1JCH C17 C13 C  0 1 N N N N N N 26.856 -27.820 -6.201  4.667   -0.277 -1.154 C17 A1JCH 13 
A1JCH C18 C14 C  0 1 N N N N N N 27.606 -27.028 -8.275  6.633   -1.464 -1.839 C18 A1JCH 14 
A1JCH C19 C15 C  0 1 Y N N N N N 28.152 -25.834 -8.978  8.017   -1.847 -1.383 C19 A1JCH 15 
A1JCH CL  CL1 CL 0 0 N N N N N N 36.077 -22.015 -1.409  -6.364  1.816  -2.862 CL  A1JCH 16 
A1JCH C10 C16 C  0 1 Y N N N N N 34.466 -22.330 -0.835  -5.572  0.874  -1.637 C10 A1JCH 17 
A1JCH N3  N1  N  0 1 Y N N N N N 34.029 -21.497 0.098   -6.208  -0.167 -1.127 N3  A1JCH 18 
A1JCH N4  N2  N  0 1 N N N N N N 32.324 -20.882 1.537   -6.320  -2.008 0.340  N4  A1JCH 19 
A1JCH C14 C17 C  0 1 N N N N N N 29.565 -18.545 2.158   -9.895  -2.566 0.828  C14 A1JCH 20 
A1JCH C13 C18 C  0 1 N N N N N N 30.732 -18.986 1.344   -8.722  -1.566 0.680  C13 A1JCH 21 
A1JCH N1  N3  N  0 1 Y N N N N N 30.585 -24.438 -0.590  -2.380  -0.406 1.215  N1  A1JCH 22 
A1JCH N2  N4  N  0 1 Y N N N N N 33.864 -23.367 -1.399  -4.363  1.224  -1.253 N2  A1JCH 23 
A1JCH C9  C19 C  0 1 Y N N N N N 32.626 -23.560 -0.917  -3.720  0.529  -0.316 C9  A1JCH 24 
A1JCH N   N5  N  0 1 Y N N N N N 31.755 -24.528 -1.294  -2.500  0.632  0.283  N   A1JCH 25 
A1JCH O5  O1  O  0 1 N N N N N N 30.846 -25.682 -3.127  -0.170  1.069  -0.011 O5  A1JCH 26 
A1JCH O7  O2  O  0 1 N N N N N N 33.204 -27.616 -2.387  -2.202  3.856  0.795  O7  A1JCH 27 
A1JCH O6  O3  O  0 1 N N N N N N 30.864 -28.977 -1.672  0.272   4.429  1.019  O6  A1JCH 28 
A1JCH O4  O4  O  0 1 N N N N N N 28.332 -27.273 -4.402  2.756   0.952  -0.331 O4  A1JCH 29 
A1JCH C   C20 C  0 1 N N N N N N 26.424 -28.743 -3.858  4.954   1.767  0.254  C   A1JCH 30 
A1JCH O   O5  O  0 1 N N N N N N 27.159 -29.903 -4.213  4.991   2.574  -0.924 O   A1JCH 31 
A1JCH P   P1  P  0 1 N N N N N N 25.778 -26.135 -4.302  4.034   -0.493 1.506  P   A1JCH 32 
A1JCH O2  O6  O  0 1 N N N N N N 25.749 -26.073 -2.780  3.809   0.447  2.794  O2  A1JCH 33 
A1JCH O3  O7  O  0 1 N N N N N N 26.280 -24.770 -4.793  2.825   -1.551 1.396  O3  A1JCH 34 
A1JCH O1  O8  O  0 1 N N N N N N 24.455 -26.507 -4.898  5.315   -1.222 1.646  O1  A1JCH 35 
A1JCH O8  O9  O  0 1 N N N N N N 27.391 -26.714 -6.913  5.992   -0.693 -0.820 O8  A1JCH 36 
A1JCH N8  N6  N  0 1 Y N N N N N 29.373 -25.771 -9.481  8.593   -1.531 -0.208 N8  A1JCH 37 
A1JCH N7  N7  N  0 1 Y N N N N N 29.493 -24.535 -10.032 9.775   -2.048 -0.212 N7  A1JCH 38 
A1JCH N6  N8  N  0 1 Y N N N N N 28.402 -23.857 -9.871  9.954   -2.665 -1.328 N6  A1JCH 39 
A1JCH N5  N9  N  0 1 Y N N N N N 27.549 -24.671 -9.217  8.893   -2.557 -2.051 N5  A1JCH 40 
A1JCH H1  H1  H  0 1 N N N N N N 28.473 -25.847 -2.901  2.699   2.500  1.037  H1  A1JCH 41 
A1JCH H2  H2  H  0 1 N N N N N N 28.317 -27.548 -2.345  1.923   0.985  1.560  H2  A1JCH 42 
A1JCH H3  H3  H  0 1 N N N N N N 30.631 -27.633 -3.860  0.874   2.740  -0.713 H3  A1JCH 43 
A1JCH H4  H4  H  0 1 N N N N N N 32.857 -25.315 -2.869  -1.699  2.146  -0.947 H4  A1JCH 44 
A1JCH H5  H5  H  0 1 N N N N N N 32.502 -26.813 -0.588  -1.824  2.261  2.072  H5  A1JCH 45 
A1JCH H6  H6  H  0 1 N N N N N N 30.202 -27.167 -0.888  0.419   2.780  2.276  H6  A1JCH 46 
A1JCH H7  H7  H  0 1 N N N N N N 29.964 -23.067 0.904   -3.646  -1.997 1.824  H7  A1JCH 47 
A1JCH H8  H8  H  0 1 N N N N N N 30.238 -21.078 1.281   -7.759  -2.093 -1.194 H8  A1JCH 48 
A1JCH H9  H9  H  0 1 N N N N N N 30.423 -18.409 4.102   -9.816  -4.747 0.739  H9  A1JCH 49 
A1JCH H10 H10 H  0 1 N N N N N N 28.905 -19.365 4.008   -8.843  -4.032 2.060  H10 A1JCH 50 
A1JCH H11 H11 H  0 1 N N N N N N 30.072 -21.271 3.579   -8.180  -4.315 -0.868 H11 A1JCH 51 
A1JCH H12 H12 H  0 1 N N N N N N 31.587 -20.350 3.867   -7.086  -4.315 0.545  H12 A1JCH 52 
A1JCH H13 H13 H  0 1 N N N N N N 25.807 -27.977 -6.494  4.045   -1.154 -1.333 H13 A1JCH 53 
A1JCH H14 H14 H  0 1 N N N N N N 27.439 -28.724 -6.429  4.695   0.339  -2.053 H14 A1JCH 54 
A1JCH H15 H15 H  0 1 N N N N N N 26.653 -27.323 -8.738  6.702   -0.873 -2.752 H15 A1JCH 55 
A1JCH H16 H16 H  0 1 N N N N N N 28.323 -27.859 -8.351  6.052   -2.365 -2.032 H16 A1JCH 56 
A1JCH H17 H17 H  0 1 N N N N N N 32.593 -21.332 2.389   -5.901  -2.552 1.025  H17 A1JCH 57 
A1JCH H18 H18 H  0 1 N N N N N N 29.510 -17.447 2.207   -10.504 -2.583 -0.076 H18 A1JCH 58 
A1JCH H19 H19 H  0 1 N N N N N N 28.625 -18.941 1.747   -10.505 -2.325 1.699  H19 A1JCH 59 
A1JCH H20 H20 H  0 1 N N N N N N 31.615 -18.365 1.556   -8.325  -1.296 1.659  H20 A1JCH 60 
A1JCH H21 H21 H  0 1 N N N N N N 30.500 -18.939 0.270   -9.045  -0.676 0.141  H21 A1JCH 61 
A1JCH H22 H22 H  0 1 N N N N N N 33.359 -28.471 -2.002  -2.209  4.542  1.477  H22 A1JCH 62 
A1JCH H23 H23 H  0 1 N N N N N N 31.206 -29.256 -0.831  -0.137  5.021  1.664  H23 A1JCH 63 
A1JCH H24 H24 H  0 1 N N N N N N 26.546 -28.552 -2.782  4.537   2.346  1.078  H24 A1JCH 64 
A1JCH H25 H25 H  0 1 N N N N N N 25.360 -28.905 -4.083  5.965   1.449  0.509  H25 A1JCH 65 
A1JCH H26 H26 H  0 1 N N N N N N 26.837 -30.647 -3.717  5.528   3.374  -0.837 H26 A1JCH 66 
A1JCH H27 H27 H  0 1 N N N N N N 24.877 -26.286 -2.471  3.037   1.026  2.727  H27 A1JCH 67 
A1JCH H28 H28 H  0 1 N N N N N N 25.649 -24.399 -5.399  2.740   -2.133 2.163  H28 A1JCH 68 
A1JCH H29 H29 H  0 1 N N N N N N 30.069 -26.489 -9.460  8.194   -1.011 0.508  H29 A1JCH 69 
# 
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 
A1JCH N7  N6  DOUB Y N 1  
A1JCH N7  N8  SING Y N 2  
A1JCH N6  N5  SING Y N 3  
A1JCH N8  C19 SING Y N 4  
A1JCH N5  C19 DOUB Y N 5  
A1JCH C19 C18 SING N N 6  
A1JCH C18 O8  SING N N 7  
A1JCH O8  C17 SING N N 8  
A1JCH C17 C1  SING N N 9  
A1JCH O1  P   DOUB N N 10 
A1JCH O3  P   SING N N 11 
A1JCH C1  O4  SING N N 12 
A1JCH C1  P   SING N N 13 
A1JCH C1  C   SING N N 14 
A1JCH O4  C2  SING N N 15 
A1JCH P   O2  SING N N 16 
A1JCH O   C   SING N N 17 
A1JCH O5  C3  SING N N 18 
A1JCH O5  C4  SING N N 19 
A1JCH C2  C3  SING N N 20 
A1JCH C3  C6  SING N N 21 
A1JCH O7  C5  SING N N 22 
A1JCH C4  C5  SING N N 23 
A1JCH C4  N   SING N N 24 
A1JCH C6  O6  SING N N 25 
A1JCH C6  C5  SING N N 26 
A1JCH CL  C10 SING N N 27 
A1JCH N2  C9  DOUB Y N 28 
A1JCH N2  C10 SING Y N 29 
A1JCH N   C9  SING Y N 30 
A1JCH N   N1  SING Y N 31 
A1JCH C9  C8  SING Y N 32 
A1JCH C10 N3  DOUB Y N 33 
A1JCH N1  C7  DOUB Y N 34 
A1JCH C8  C7  SING Y N 35 
A1JCH C8  C11 DOUB Y N 36 
A1JCH N3  C11 SING Y N 37 
A1JCH C11 N4  SING N N 38 
A1JCH C13 C12 SING N N 39 
A1JCH C13 C14 SING N N 40 
A1JCH N4  C12 SING N N 41 
A1JCH C12 C16 SING N N 42 
A1JCH C14 C15 SING N N 43 
A1JCH C16 C15 SING N N 44 
A1JCH C2  H1  SING N N 45 
A1JCH C2  H2  SING N N 46 
A1JCH C3  H3  SING N N 47 
A1JCH C4  H4  SING N N 48 
A1JCH C5  H5  SING N N 49 
A1JCH C6  H6  SING N N 50 
A1JCH C7  H7  SING N N 51 
A1JCH C12 H8  SING N N 52 
A1JCH C15 H9  SING N N 53 
A1JCH C15 H10 SING N N 54 
A1JCH C16 H11 SING N N 55 
A1JCH C16 H12 SING N N 56 
A1JCH C17 H13 SING N N 57 
A1JCH C17 H14 SING N N 58 
A1JCH C18 H15 SING N N 59 
A1JCH C18 H16 SING N N 60 
A1JCH N4  H17 SING N N 61 
A1JCH C14 H18 SING N N 62 
A1JCH C14 H19 SING N N 63 
A1JCH C13 H20 SING N N 64 
A1JCH C13 H21 SING N N 65 
A1JCH O7  H22 SING N N 66 
A1JCH O6  H23 SING N N 67 
A1JCH C   H24 SING N N 68 
A1JCH C   H25 SING N N 69 
A1JCH O   H26 SING N N 70 
A1JCH O2  H27 SING N N 71 
A1JCH O3  H28 SING N N 72 
A1JCH N8  H29 SING N N 73 
# 
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 
A1JCH InChI            InChI                1.06  "InChI=1S/C20H29ClN9O9P/c21-19-24-16(23-10-3-1-2-4-10)11-5-22-30(17(11)25-19)18-15(33)14(32)12(39-18)6-38-20(8-31,40(34,35)36)9-37-7-13-26-28-29-27-13/h5,10,12,14-15,18,31-33H,1-4,6-9H2,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29)/t12-,14-,15-,18-,20+/m1/s1" 
A1JCH InChIKey         InChI                1.06  WQAMOSWUARUEOH-GGBXQBQZSA-N                                                                                                                                                                                                                                    
A1JCH SMILES_CANONICAL CACTVS               3.385 "OC[C@](COCc1[nH]nnn1)(OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ncc4c(NC5CCCC5)nc(Cl)nc34)[P](O)(O)=O"                                                                                                                                                                
A1JCH SMILES           CACTVS               3.385 "OC[C](COCc1[nH]nnn1)(OC[CH]2O[CH]([CH](O)[CH]2O)n3ncc4c(NC5CCCC5)nc(Cl)nc34)[P](O)(O)=O"                                                                                                                                                                      
A1JCH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c2c(nc(nc2n(n1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[C@](CO)(COCc4[nH]nnn4)P(=O)(O)O)O)O)Cl)NC5CCCC5"                                                                                                                                                             
A1JCH SMILES           "OpenEye OEToolkits" 2.0.7 "c1c2c(nc(nc2n(n1)C3C(C(C(O3)COC(CO)(COCc4[nH]nnn4)P(=O)(O)O)O)O)Cl)NC5CCCC5"                                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1JCH 
_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})-2-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]-1-oxidanyl-3-(1~{H}-1,2,3,4-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JCH "Create component" 2025-05-07 PDBE 
A1JCH "Initial release"  2025-11-12 RCSB 
# 
