data_A1JCF
# 
_chem_comp.id                                    A1JCF 
_chem_comp.name                                  "[[(2~{R},3~{S},4~{R},5~{R})-5-[5-chloranyl-7-[[(1~{S})-1~{H}-inden-1-yl]-methyl-amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 Cl N6 O9 P2" 
_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                        588.832 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JCF 
_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        9R0D 
_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 
A1JCF C1   C1  C  0 1 N N N N N N -77.958 21.315 -30.330 4.650  0.891  1.934  C1   A1JCF 1  
A1JCF C3   C2  C  0 1 N N S N N N -79.932 22.884 -30.633 6.055  0.716  -0.031 C3   A1JCF 2  
A1JCF C5   C3  C  0 1 N N N N N N -79.671 23.494 -32.039 6.075  0.809  -1.538 C5   A1JCF 3  
A1JCF C6   C4  C  0 1 N N N N N N -80.298 22.503 -33.064 6.796  1.864  -1.878 C6   A1JCF 4  
A1JCF C7   C5  C  0 1 Y N N N N N -80.968 21.411 -32.250 7.313  2.559  -0.685 C7   A1JCF 5  
A1JCF C8   C6  C  0 1 Y N N N N N -81.716 20.316 -32.679 8.108  3.699  -0.540 C8   A1JCF 6  
A1JCF C11  C7  C  0 1 Y N N N N N -81.334 20.732 -29.971 7.228  2.331  1.710  C11  A1JCF 7  
A1JCF C12  C8  C  0 1 Y N N N N N -80.777 21.627 -30.887 6.879  1.882  0.458  C12  A1JCF 8  
A1JCF C15  C9  C  0 1 Y N N N N N -76.244 23.773 -27.529 3.687  -2.164 -1.228 C15  A1JCF 9  
A1JCF C17  C10 C  0 1 Y N N N N N -77.995 25.204 -27.309 1.804  -1.408 -0.147 C17  A1JCF 10 
A1JCF C21  C11 C  0 1 Y N N N N N -78.694 24.500 -28.311 2.540  -0.322 0.360  C21  A1JCF 11 
A1JCF C27  C12 C  0 1 N N N N N N -81.466 29.051 -25.302 -4.061 -1.496 0.838  C27  A1JCF 12 
A1JCF O28  O1  O  0 1 N N N N N N -81.955 28.737 -23.995 -4.608 -0.567 -0.101 O28  A1JCF 13 
A1JCF C32  C13 C  0 1 N N N N N N -84.574 29.243 -24.087 -6.133 1.539  -1.154 C32  A1JCF 14 
A1JCF C37  C14 C  0 1 N N S N N N -79.302 29.383 -26.583 -2.402 -3.359 1.143  C37  A1JCF 15 
A1JCF C40  C15 C  0 1 N N R N N N -78.019 28.523 -26.586 -0.904 -3.019 1.336  C40  A1JCF 16 
A1JCF O42  O2  O  0 1 N N N N N N -76.949 29.119 -25.838 -0.107 -4.205 1.333  O42  A1JCF 17 
A1JCF N2   N1  N  0 1 N N N N N N -78.642 22.587 -29.942 4.677  0.823  0.467  N2   A1JCF 18 
A1JCF C9   C16 C  0 1 Y N N N N N -82.258 19.429 -31.756 8.452  4.141  0.720  C9   A1JCF 19 
A1JCF C10  C17 C  0 1 Y N N N N N -82.069 19.640 -30.397 8.015  3.463  1.843  C10  A1JCF 20 
A1JCF C13  C18 C  0 1 Y N N N N N -78.076 23.376 -28.919 3.901  -0.223 0.005  C13  A1JCF 21 
A1JCF N14  N2  N  0 1 Y N N N N N -76.851 23.088 -28.472 4.420  -1.158 -0.781 N14  A1JCF 22 
A1JCF N16  N3  N  0 1 Y N N N N N -76.794 24.819 -26.948 2.412  -2.295 -0.929 N16  A1JCF 23 
A1JCF N18  N4  N  0 1 Y N N N N N -78.795 26.211 -26.899 0.534  -1.262 0.338  N18  A1JCF 24 
A1JCF N19  N5  N  0 1 Y N N N N N -79.960 26.128 -27.653 0.534  -0.098 1.121  N19  A1JCF 25 
A1JCF N20  N6  N  0 1 Y N N N N N -79.867 25.130 -28.451 1.712  0.422  1.113  N20  A1JCF 26 
A1JCF C22  C19 C  0 1 N N R N N N -78.465 27.208 -25.898 -0.605 -2.149 0.088  C22  A1JCF 27 
A1JCF O24  O3  O  0 1 N N N N N N -79.617 27.540 -25.101 -1.817 -1.383 -0.087 O24  A1JCF 28 
A1JCF C25  C20 C  0 1 N N R N N N -79.942 28.945 -25.252 -2.916 -2.270 0.182  C25  A1JCF 29 
A1JCF P29  P1  P  0 1 N N N N N N -83.048 29.577 -23.179 -5.832 0.417  0.251  P29  A1JCF 30 
A1JCF O30  O4  O  0 1 N N N N N N -82.737 31.030 -23.207 -5.497 1.211  1.454  O30  A1JCF 31 
A1JCF O31  O5  O  0 1 N N N N N N -82.995 29.109 -21.635 -7.156 -0.454 0.535  O31  A1JCF 32 
A1JCF P33  P2  P  0 1 N N N N N N -84.898 27.454 -24.084 -7.520 2.653  -0.756 P33  A1JCF 33 
A1JCF O34  O6  O  0 1 N N N N N N -85.932 27.262 -25.115 -7.184 3.448  0.447  O34  A1JCF 34 
A1JCF O35  O7  O  0 1 N N N N N N -83.687 26.507 -24.556 -7.785 3.644  -1.996 O35  A1JCF 35 
A1JCF O36  O8  O  0 1 N N N N N N -85.286 27.243 -22.578 -8.844 1.782  -0.471 O36  A1JCF 36 
A1JCF O39  O9  O  0 1 N N N N N N -79.000 30.780 -26.595 -2.552 -4.654 0.557  O39  A1JCF 37 
A1JCF CL43 CL1 CL 0 0 N N N N N N -74.652 23.315 -27.035 4.432  -3.350 -2.253 CL43 A1JCF 38 
A1JCF H1   H1  H  0 1 N N N N N N -77.025 21.210 -29.756 5.211  1.764  2.267  H1   A1JCF 39 
A1JCF H2   H2  H  0 1 N N N N N N -78.619 20.463 -30.114 3.618  0.970  2.275  H2   A1JCF 40 
A1JCF H3   H3  H  0 1 N N N N N N -77.727 21.337 -31.405 5.102  -0.011 2.348  H3   A1JCF 41 
A1JCF H4   H4  H  0 1 N N N N N N -80.518 23.599 -30.036 6.501  -0.224 0.295  H4   A1JCF 42 
A1JCF H5   H5  H  0 1 N N N N N N -79.158 24.418 -32.260 5.586  0.131  -2.221 H5   A1JCF 43 
A1JCF H6   H6  H  0 1 N N N N N N -80.263 22.578 -34.141 6.982  2.175  -2.895 H6   A1JCF 44 
A1JCF H7   H7  H  0 1 N N N N N N -81.876 20.156 -33.735 8.452  4.233  -1.414 H7   A1JCF 45 
A1JCF H8   H8  H  0 1 N N N N N N -81.189 20.895 -28.913 6.888  1.802  2.589  H8   A1JCF 46 
A1JCF H9   H9  H  0 1 N N N N N N -81.764 30.073 -25.580 -3.684 -0.955 1.706  H9   A1JCF 47 
A1JCF H10  H10 H  0 1 N N N N N N -81.869 28.338 -26.037 -4.837 -2.193 1.154  H10  A1JCF 48 
A1JCF H11  H11 H  0 1 N N N N N N -84.469 29.595 -25.124 -5.237 2.128  -1.346 H11  A1JCF 49 
A1JCF H12  H12 H  0 1 N N N N N N -85.411 29.769 -23.604 -6.380 0.954  -2.040 H12  A1JCF 50 
A1JCF H13  H13 H  0 1 N N N N N N -79.949 29.098 -27.426 -2.930 -3.309 2.095  H13  A1JCF 51 
A1JCF H14  H14 H  0 1 N N N N N N -77.714 28.314 -27.622 -0.750 -2.450 2.253  H14  A1JCF 52 
A1JCF H15  H15 H  0 1 N N N N N N -76.186 28.554 -25.871 -0.320 -4.824 2.045  H15  A1JCF 53 
A1JCF H16  H16 H  0 1 N N N N N N -82.826 18.576 -32.096 9.067  5.023  0.830  H16  A1JCF 54 
A1JCF H17  H17 H  0 1 N N N N N N -82.493 18.956 -29.677 8.288  3.815  2.827  H17  A1JCF 55 
A1JCF H18  H18 H  0 1 N N N N N N -77.647 26.847 -25.257 -0.417 -2.778 -0.782 H18  A1JCF 56 
A1JCF H19  H19 H  0 1 N N N N N N -79.542 29.545 -24.421 -3.262 -2.727 -0.746 H19  A1JCF 57 
A1JCF H20  H20 H  0 1 N N N N N N -82.779 29.853 -21.085 -7.436 -1.001 -0.212 H20  A1JCF 58 
A1JCF H21  H21 H  0 1 N N N N N N -83.925 26.066 -25.363 -8.511 4.267  -1.854 H21  A1JCF 59 
A1JCF H22  H22 H  0 1 N N N N N N -86.203 27.001 -22.518 -9.123 1.236  -1.219 H22  A1JCF 60 
A1JCF H23  H23 H  0 1 N N N N N N -79.808 31.279 -26.593 -2.243 -5.378 1.119  H23  A1JCF 61 
# 
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 
A1JCF C6  C7   SING N N 1  
A1JCF C6  C5   DOUB N N 2  
A1JCF C8  C7   DOUB Y N 3  
A1JCF C8  C9   SING Y N 4  
A1JCF C7  C12  SING Y N 5  
A1JCF C5  C3   SING N N 6  
A1JCF C9  C10  DOUB Y N 7  
A1JCF C12 C3   SING N N 8  
A1JCF C12 C11  DOUB Y N 9  
A1JCF C3  N2   SING N N 10 
A1JCF C10 C11  SING Y N 11 
A1JCF C1  N2   SING N N 12 
A1JCF N2  C13  SING N N 13 
A1JCF C13 N14  DOUB Y N 14 
A1JCF C13 C21  SING Y N 15 
A1JCF N14 C15  SING Y N 16 
A1JCF N20 C21  SING Y N 17 
A1JCF N20 N19  DOUB Y N 18 
A1JCF C21 C17  DOUB Y N 19 
A1JCF N19 N18  SING Y N 20 
A1JCF C15 CL43 SING N N 21 
A1JCF C15 N16  DOUB Y N 22 
A1JCF C17 N16  SING Y N 23 
A1JCF C17 N18  SING Y N 24 
A1JCF N18 C22  SING N N 25 
A1JCF O39 C37  SING N N 26 
A1JCF C40 C37  SING N N 27 
A1JCF C40 C22  SING N N 28 
A1JCF C40 O42  SING N N 29 
A1JCF C37 C25  SING N N 30 
A1JCF C22 O24  SING N N 31 
A1JCF C27 C25  SING N N 32 
A1JCF C27 O28  SING N N 33 
A1JCF C25 O24  SING N N 34 
A1JCF O34 P33  DOUB N N 35 
A1JCF O35 P33  SING N N 36 
A1JCF C32 P33  SING N N 37 
A1JCF C32 P29  SING N N 38 
A1JCF P33 O36  SING N N 39 
A1JCF O28 P29  SING N N 40 
A1JCF O30 P29  DOUB N N 41 
A1JCF P29 O31  SING N N 42 
A1JCF C1  H1   SING N N 43 
A1JCF C1  H2   SING N N 44 
A1JCF C1  H3   SING N N 45 
A1JCF C3  H4   SING N N 46 
A1JCF C5  H5   SING N N 47 
A1JCF C6  H6   SING N N 48 
A1JCF C8  H7   SING N N 49 
A1JCF C11 H8   SING N N 50 
A1JCF C27 H9   SING N N 51 
A1JCF C27 H10  SING N N 52 
A1JCF C32 H11  SING N N 53 
A1JCF C32 H12  SING N N 54 
A1JCF C37 H13  SING N N 55 
A1JCF C40 H14  SING N N 56 
A1JCF O42 H15  SING N N 57 
A1JCF C9  H16  SING N N 58 
A1JCF C10 H17  SING N N 59 
A1JCF C22 H18  SING N N 60 
A1JCF C25 H19  SING N N 61 
A1JCF O31 H20  SING N N 62 
A1JCF O35 H21  SING N N 63 
A1JCF O36 H22  SING N N 64 
A1JCF O39 H23  SING N N 65 
# 
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 
A1JCF InChI            InChI                1.06  "InChI=1S/C20H23ClN6O9P2/c1-26(12-7-6-10-4-2-3-5-11(10)12)17-14-18(23-20(21)22-17)27(25-24-14)19-16(29)15(28)13(36-19)8-35-38(33,34)9-37(30,31)32/h2-7,12-13,15-16,19,28-29H,8-9H2,1H3,(H,33,34)(H2,30,31,32)/t12-,13+,15+,16+,19+/m0/s1" 
A1JCF InChIKey         InChI                1.06  UKEIIBAXICGCEM-BPAMBQHCSA-N                                                                                                                                                                                                               
A1JCF SMILES_CANONICAL CACTVS               3.385 "CN([C@H]1C=Cc2ccccc12)c3nc(Cl)nc4n(nnc34)[C@@H]5O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]5O"                                                                                                                                        
A1JCF SMILES           CACTVS               3.385 "CN([CH]1C=Cc2ccccc12)c3nc(Cl)nc4n(nnc34)[CH]5O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]5O"                                                                                                                                               
A1JCF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1c2c(nc(n1)Cl)n(nn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)[C@H]4C=Cc5c4cccc5"                                                                                                                                        
A1JCF SMILES           "OpenEye OEToolkits" 2.0.7 "CN(c1c2c(nc(n1)Cl)n(nn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)C4C=Cc5c4cccc5"                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1JCF 
_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~{R},3~{S},4~{R},5~{R})-5-[5-chloranyl-7-[[(1~{S})-1~{H}-inden-1-yl]-methyl-amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic 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 
A1JCF "Create component" 2025-05-07 PDBE 
A1JCF "Initial release"  2025-11-12 RCSB 
# 
