data_A1IT6
# 
_chem_comp.id                                    A1IT6 
_chem_comp.name                                  "[[(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[[4-[1-(2-fluoranylethyl)-1,2,3-triazol-4-yl]phenyl]methyl-propyl-amino]purin-9-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                               "C25 H32 Cl F N8 O9 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-13 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        704.969 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IT6 
_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        9HD5 
_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 
A1IT6 N1  N1  N  0 1 Y N N N N N 23.423 30.380 -8.232  5.353  3.217  -1.124 N1  A1IT6 1  
A1IT6 C2  C1  C  0 1 Y N N N N N 25.576 30.872 -8.288  7.029  2.964  0.227  C2  A1IT6 2  
A1IT6 N3  N2  N  0 1 N N N N N N 24.464 32.857 -1.498  2.792  -2.547 2.458  N3  A1IT6 3  
A1IT6 C4  C2  C  0 1 Y N N N N N 24.457 30.656 -5.984  4.951  1.592  0.776  C4  A1IT6 4  
A1IT6 O5  O1  O  0 1 N N N N N N 20.412 26.170 4.775   -8.373 2.484  2.473  O5  A1IT6 5  
A1IT6 C6  C3  C  0 1 Y N N N N N 23.339 31.289 -3.949  2.914  0.375  1.134  C6  A1IT6 6  
A1IT6 N7  N3  N  0 1 Y N N N N N 20.659 32.328 1.172   -0.902 -1.844 -0.260 N7  A1IT6 7  
A1IT6 C10 C4  C  0 1 N N N N N N 24.564 31.419 -1.744  2.662  -1.210 3.054  C10 A1IT6 8  
A1IT6 C12 C5  C  0 1 N N N N N N 24.908 34.451 -3.366  4.651  -3.304 3.861  C12 A1IT6 9  
A1IT6 C13 C6  C  0 1 N N N N N N 25.996 34.990 -4.226  6.071  -3.873 3.825  C13 A1IT6 10 
A1IT6 C14 C7  C  0 1 Y N N N N N 23.453 33.366 -0.689  2.243  -2.579 1.189  C14 A1IT6 11 
A1IT6 C15 C8  C  0 1 Y N N N N N 22.577 35.164 0.411   2.452  -2.999 -1.072 C15 A1IT6 12 
A1IT6 C16 C9  C  0 1 Y N N N N N 21.545 33.268 0.711   0.404  -2.256 -0.338 C16 A1IT6 13 
A1IT6 C17 C10 C  0 1 Y N N N N N 22.409 32.591 -0.137  0.906  -2.203 0.974  C17 A1IT6 14 
A1IT6 C18 C11 C  0 1 Y N N N N N 21.019 31.151 0.568   -1.161 -1.552 1.046  C18 A1IT6 15 
A1IT6 C21 C12 C  0 1 N N N N N N 17.456 29.958 3.445   -5.367 -1.044 -1.175 C21 A1IT6 16 
A1IT6 C22 C13 C  0 1 N N N N N N 17.950 26.969 4.061   -6.737 2.657  0.200  C22 A1IT6 17 
A1IT6 C23 C14 C  0 1 N N S N N N 17.250 31.960 1.872   -3.843 -2.668 -2.342 C23 A1IT6 18 
A1IT6 C24 C15 C  0 1 N N R N N N 18.271 33.012 1.417   -2.523 -3.097 -1.656 C24 A1IT6 19 
A1IT6 O4  O2  O  0 1 N N N N N N 19.670 25.572 2.453   -9.417 3.012  0.237  O4  A1IT6 20 
A1IT6 P1  P1  P  0 1 N N N N N N 19.629 26.612 3.520   -8.220 3.260  1.071  P1  A1IT6 21 
A1IT6 O6  O3  O  0 1 N N N N N N 20.192 27.952 2.997   -8.076 4.840  1.346  O6  A1IT6 22 
A1IT6 P   P2  P  0 1 N N N N N N 17.780 28.175 5.385   -6.900 0.869  -0.111 P   A1IT6 23 
A1IT6 O2  O4  O  0 1 N N N N N N 18.573 27.947 6.650   -8.202 0.598  -1.018 O2  A1IT6 24 
A1IT6 O3  O5  O  0 1 N N N N N N 16.273 28.205 5.782   -7.040 0.154  1.178  O3  A1IT6 25 
A1IT6 O1  O6  O  0 1 N N N N N N 18.109 29.529 4.656   -5.590 0.336  -0.880 O1  A1IT6 26 
A1IT6 C20 C16 C  0 1 N N R N N N 17.891 31.365 3.118   -4.034 -1.201 -1.909 C20 A1IT6 27 
A1IT6 O   O7  O  0 1 N N N N N N 19.299 31.386 2.824   -2.949 -0.871 -1.026 O   A1IT6 28 
A1IT6 O7  O8  O  0 1 N N N N N N 15.962 32.499 2.138   -3.721 -2.758 -3.763 O7  A1IT6 29 
A1IT6 O8  O9  O  0 1 N N N N N N 17.952 34.346 1.786   -1.727 -3.892 -2.536 O8  A1IT6 30 
A1IT6 C19 C17 C  0 1 N N R N N N 19.569 32.572 2.103   -1.844 -1.732 -1.377 C19 A1IT6 31 
A1IT6 N5  N4  N  0 1 Y N N N N N 21.578 34.561 1.025   1.205  -2.657 -1.320 N5  A1IT6 32 
A1IT6 CL  CL1 CL 0 0 N N N N N N 22.617 36.892 0.615   3.456  -3.515 -2.392 CL  A1IT6 33 
A1IT6 N4  N5  N  0 1 Y N N N N N 23.512 34.672 -0.387  2.968  -2.966 0.145  N4  A1IT6 34 
A1IT6 N6  N6  N  0 1 Y N N N N N 22.053 31.253 -0.230  -0.101 -1.769 1.769  N6  A1IT6 35 
A1IT6 C11 C18 C  0 1 N N N N N N 25.454 33.719 -2.158  4.195  -2.980 2.437  C11 A1IT6 36 
A1IT6 C7  C19 C  0 1 Y N N N N N 24.479 31.023 -3.200  3.469  -0.222 2.251  C7  A1IT6 37 
A1IT6 C5  C20 C  0 1 Y N N N N N 23.326 31.110 -5.322  3.648  1.281  0.395  C5  A1IT6 38 
A1IT6 C8  C21 C  0 1 Y N N N N N 25.586 30.511 -3.855  4.763  0.084  2.634  C8  A1IT6 39 
A1IT6 C9  C22 C  0 1 Y N N N N N 25.582 30.331 -5.226  5.506  0.988  1.902  C9  A1IT6 40 
A1IT6 C3  C23 C  0 1 Y N N N N N 24.514 30.641 -7.454  5.748  2.561  -0.018 C3  A1IT6 41 
A1IT6 N2  N7  N  0 1 Y N N N N N 23.770 30.450 -9.497  6.318  3.966  -1.527 N2  A1IT6 42 
A1IT6 N   N8  N  0 1 Y N N N N N 25.080 30.754 -9.529  7.336  3.846  -0.751 N   A1IT6 43 
A1IT6 C1  C24 C  0 1 N N N N N N 25.779 30.944 -10.798 8.613  4.548  -0.900 C1  A1IT6 44 
A1IT6 C   C25 C  0 1 N N N N N N 25.946 32.476 -11.165 9.178  4.288  -2.298 C   A1IT6 45 
A1IT6 F   F1  F  0 1 N N N N N N 26.447 32.583 -12.484 10.398 4.958  -2.440 F   A1IT6 46 
A1IT6 H1  H1  H  0 1 N N N N N N 26.594 31.100 -8.007  7.667  2.644  1.038  H1  A1IT6 47 
A1IT6 H2  H2  H  0 1 N N N N N N 20.779 25.306 4.632   -7.622 2.602  3.072  H2  A1IT6 48 
A1IT6 H3  H3  H  0 1 N N N N N N 22.448 31.642 -3.451  1.903  0.132  0.840  H3  A1IT6 49 
A1IT6 H4  H4  H  0 1 N N N N N N 23.745 30.921 -1.204  1.614  -0.911 3.051  H4  A1IT6 50 
A1IT6 H5  H5  H  0 1 N N N N N N 25.529 31.070 -1.349  3.031  -1.232 4.079  H5  A1IT6 51 
A1IT6 H6  H6  H  0 1 N N N N N N 24.280 35.286 -3.022  3.976  -4.039 4.300  H6  A1IT6 52 
A1IT6 H7  H7  H  0 1 N N N N N N 24.298 33.753 -3.959  4.639  -2.395 4.462  H7  A1IT6 53 
A1IT6 H8  H8  H  0 1 N N N N N N 25.557 35.512 -5.089  6.396  -4.104 4.839  H8  A1IT6 54 
A1IT6 H9  H9  H  0 1 N N N N N N 26.608 35.694 -3.644  6.083  -4.782 3.223  H9  A1IT6 55 
A1IT6 H10 H10 H  0 1 N N N N N N 26.627 34.162 -4.581  6.746  -3.138 3.385  H10 A1IT6 56 
A1IT6 H11 H11 H  0 1 N N N N N N 20.496 30.221 0.735   -2.108 -1.196 1.426  H11 A1IT6 57 
A1IT6 H12 H12 H  0 1 N N N N N N 16.365 29.934 3.587   -5.340 -1.614 -0.246 H12 A1IT6 58 
A1IT6 H13 H13 H  0 1 N N N N N N 17.734 29.286 2.620   -6.175 -1.416 -1.806 H13 A1IT6 59 
A1IT6 H14 H14 H  0 1 N N N N N N 17.390 27.344 3.192   -6.634 3.183  -0.749 H14 A1IT6 60 
A1IT6 H15 H15 H  0 1 N N N N N N 17.501 26.026 4.407   -5.855 2.841  0.814  H15 A1IT6 61 
A1IT6 H16 H16 H  0 1 N N N N N N 17.183 31.179 1.101   -4.674 -3.280 -1.991 H16 A1IT6 62 
A1IT6 H17 H17 H  0 1 N N N N N N 18.400 32.935 0.327   -2.723 -3.630 -0.727 H17 A1IT6 63 
A1IT6 H18 H18 H  0 1 N N N N N N 20.457 27.852 2.090   -8.832 5.230  1.808  H18 A1IT6 64 
A1IT6 H19 H19 H  0 1 N N N N N N 17.979 27.875 7.388   -8.179 1.037  -1.880 H19 A1IT6 65 
A1IT6 H20 H20 H  0 1 N N N N N N 17.675 32.018 3.977   -4.014 -0.551 -2.783 H20 A1IT6 66 
A1IT6 H21 H21 H  0 1 N N N N N N 15.378 31.803 2.414   -3.599 -3.659 -4.090 H21 A1IT6 67 
A1IT6 H22 H22 H  0 1 N N N N N N 18.629 34.933 1.469   -2.150 -4.717 -2.812 H22 A1IT6 68 
A1IT6 H23 H23 H  0 1 N N N N N N 19.868 33.366 2.802   -1.337 -1.366 -2.269 H23 A1IT6 69 
A1IT6 H24 H24 H  0 1 N N N N N N 26.299 33.094 -2.482  4.292  -3.868 1.813  H24 A1IT6 70 
A1IT6 H25 H25 H  0 1 N N N N N N 25.807 34.464 -1.430  4.815  -2.181 2.030  H25 A1IT6 71 
A1IT6 H26 H26 H  0 1 N N N N N N 22.428 31.326 -5.882  3.213  1.747  -0.477 H26 A1IT6 72 
A1IT6 H27 H27 H  0 1 N N N N N N 26.466 30.248 -3.287  5.192  -0.386 3.507  H27 A1IT6 73 
A1IT6 H28 H28 H  0 1 N N N N N N 26.459 29.934 -5.715  6.516  1.225  2.202  H28 A1IT6 74 
A1IT6 H29 H29 H  0 1 N N N N N N 25.206 30.449 -11.596 8.458  5.618  -0.764 H29 A1IT6 75 
A1IT6 H30 H30 H  0 1 N N N N N N 26.777 30.486 -10.725 9.317  4.185  -0.151 H30 A1IT6 76 
A1IT6 H31 H31 H  0 1 N N N N N N 26.650 32.948 -10.464 9.333  3.218  -2.434 H31 A1IT6 77 
A1IT6 H32 H32 H  0 1 N N N N N N 24.970 32.979 -11.099 8.474  4.651  -3.047 H32 A1IT6 78 
# 
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 
A1IT6 F   C   SING N N 1  
A1IT6 C   C1  SING N N 2  
A1IT6 C1  N   SING N N 3  
A1IT6 N   N2  SING Y N 4  
A1IT6 N   C2  SING Y N 5  
A1IT6 N2  N1  DOUB Y N 6  
A1IT6 C2  C3  DOUB Y N 7  
A1IT6 N1  C3  SING Y N 8  
A1IT6 C3  C4  SING N N 9  
A1IT6 C4  C5  DOUB Y N 10 
A1IT6 C4  C9  SING Y N 11 
A1IT6 C5  C6  SING Y N 12 
A1IT6 C9  C8  DOUB Y N 13 
A1IT6 C13 C12 SING N N 14 
A1IT6 C6  C7  DOUB Y N 15 
A1IT6 C8  C7  SING Y N 16 
A1IT6 C12 C11 SING N N 17 
A1IT6 C7  C10 SING N N 18 
A1IT6 C11 N3  SING N N 19 
A1IT6 C10 N3  SING N N 20 
A1IT6 N3  C14 SING N N 21 
A1IT6 C14 N4  DOUB Y N 22 
A1IT6 C14 C17 SING Y N 23 
A1IT6 N4  C15 SING Y N 24 
A1IT6 N6  C17 SING Y N 25 
A1IT6 N6  C18 DOUB Y N 26 
A1IT6 C17 C16 DOUB Y N 27 
A1IT6 C15 CL  SING N N 28 
A1IT6 C15 N5  DOUB Y N 29 
A1IT6 C18 N7  SING Y N 30 
A1IT6 C16 N5  SING Y N 31 
A1IT6 C16 N7  SING Y N 32 
A1IT6 N7  C19 SING N N 33 
A1IT6 C24 O8  SING N N 34 
A1IT6 C24 C23 SING N N 35 
A1IT6 C24 C19 SING N N 36 
A1IT6 C23 O7  SING N N 37 
A1IT6 C23 C20 SING N N 38 
A1IT6 C19 O   SING N N 39 
A1IT6 O4  P1  DOUB N N 40 
A1IT6 O   C20 SING N N 41 
A1IT6 O6  P1  SING N N 42 
A1IT6 C20 C21 SING N N 43 
A1IT6 C21 O1  SING N N 44 
A1IT6 P1  C22 SING N N 45 
A1IT6 P1  O5  SING N N 46 
A1IT6 C22 P   SING N N 47 
A1IT6 O1  P   SING N N 48 
A1IT6 P   O3  DOUB N N 49 
A1IT6 P   O2  SING N N 50 
A1IT6 C2  H1  SING N N 51 
A1IT6 O5  H2  SING N N 52 
A1IT6 C6  H3  SING N N 53 
A1IT6 C10 H4  SING N N 54 
A1IT6 C10 H5  SING N N 55 
A1IT6 C12 H6  SING N N 56 
A1IT6 C12 H7  SING N N 57 
A1IT6 C13 H8  SING N N 58 
A1IT6 C13 H9  SING N N 59 
A1IT6 C13 H10 SING N N 60 
A1IT6 C18 H11 SING N N 61 
A1IT6 C21 H12 SING N N 62 
A1IT6 C21 H13 SING N N 63 
A1IT6 C22 H14 SING N N 64 
A1IT6 C22 H15 SING N N 65 
A1IT6 C23 H16 SING N N 66 
A1IT6 C24 H17 SING N N 67 
A1IT6 O6  H18 SING N N 68 
A1IT6 O2  H19 SING N N 69 
A1IT6 C20 H20 SING N N 70 
A1IT6 O7  H21 SING N N 71 
A1IT6 O8  H22 SING N N 72 
A1IT6 C19 H23 SING N N 73 
A1IT6 C11 H24 SING N N 74 
A1IT6 C11 H25 SING N N 75 
A1IT6 C5  H26 SING N N 76 
A1IT6 C8  H27 SING N N 77 
A1IT6 C9  H28 SING N N 78 
A1IT6 C1  H29 SING N N 79 
A1IT6 C1  H30 SING N N 80 
A1IT6 C   H31 SING N N 81 
A1IT6 C   H32 SING N N 82 
# 
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 
A1IT6 InChI            InChI                1.06  "InChI=1S/C25H32ClFN8O9P2/c1-2-8-33(10-15-3-5-16(6-4-15)17-11-34(9-7-27)32-31-17)22-19-23(30-25(26)29-22)35(13-28-19)24-21(37)20(36)18(44-24)12-43-46(41,42)14-45(38,39)40/h3-6,11,13,18,20-21,24,36-37H,2,7-10,12,14H2,1H3,(H,41,42)(H2,38,39,40)/t18-,20-,21-,24-/m1/s1" 
A1IT6 InChIKey         InChI                1.06  HUGOUIYDRYRLCG-UMCMBGNQSA-N                                                                                                                                                                                                                                                
A1IT6 SMILES_CANONICAL CACTVS               3.385 "CCCN(Cc1ccc(cc1)c2cn(CCF)nn2)c3nc(Cl)nc4n(cnc34)[C@@H]5O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]5O"                                                                                                                                                                  
A1IT6 SMILES           CACTVS               3.385 "CCCN(Cc1ccc(cc1)c2cn(CCF)nn2)c3nc(Cl)nc4n(cnc34)[CH]5O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]5O"                                                                                                                                                                        
A1IT6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCN(Cc1ccc(cc1)c2cn(nn2)CCF)c3c4c(nc(n3)Cl)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(CP(=O)(O)O)O)O)O"                                                                                                                                                                  
A1IT6 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCN(Cc1ccc(cc1)c2cn(nn2)CCF)c3c4c(nc(n3)Cl)n(cn4)C5C(C(C(O5)COP(=O)(CP(=O)(O)O)O)O)O"                                                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IT6 
_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-[2-chloranyl-6-[[4-[1-(2-fluoranylethyl)-1,2,3-triazol-4-yl]phenyl]methyl-propyl-amino]purin-9-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 
A1IT6 "Create component" 2024-11-13 PDBE 
A1IT6 "Initial release"  2025-11-19 RCSB 
# 
