data_A1LVZ
# 
_chem_comp.id                                    A1LVZ 
_chem_comp.name                                  "[[(2~{R},3~{R},4~{S},5~{R})-4-fluoranyl-5-(5-iodanyl-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 F I N3 O12 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-10 
_chem_comp.pdbx_modified_date                    2024-11-29 
_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                        633.092 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LVZ 
_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        8XPO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1LVZ C5    C1  C 0 1 Y N N N N N 121.960 111.816 128.609 5.009  0.209  -1.105 C5    A1LVZ 1  
A1LVZ "C1'" C2  C 0 1 N N R N N N 124.853 111.104 126.537 2.101  -2.007 -1.013 "C1'" A1LVZ 2  
A1LVZ "C4'" C3  C 0 1 N N R N N N 126.348 109.451 125.505 0.171  -2.680 0.076  "C4'" A1LVZ 3  
A1LVZ "C5'" C4  C 0 1 N N N N N N 127.155 108.382 126.257 -0.864 -2.245 1.116  "C5'" A1LVZ 4  
A1LVZ C06   C5  C 0 1 N N N N N N 119.837 112.371 129.869 7.048  1.690  -1.217 C06   A1LVZ 5  
A1LVZ C6    C6  C 0 1 Y N N N N N 120.650 112.269 128.573 6.227  0.524  -1.705 C6    A1LVZ 6  
A1LVZ C2    C7  C 0 1 Y N N N N N 120.759 112.554 126.305 5.933  -1.248 -3.146 C2    A1LVZ 7  
A1LVZ C4    C8  C 0 1 Y N N N N N 122.628 111.754 127.403 4.279  -0.896 -1.592 C4    A1LVZ 8  
A1LVZ C8    C9  C 0 1 Y N N N N N 124.020 111.063 128.907 3.114  0.009  0.099  C8    A1LVZ 9  
A1LVZ C7    C10 C 0 1 Y N N N N N 122.857 111.367 129.589 4.220  0.765  -0.006 C7    A1LVZ 10 
A1LVZ "C3'" C11 C 0 1 N N R N N N 126.912 110.626 125.643 1.305  -3.498 0.743  "C3'" A1LVZ 11 
A1LVZ "C2'" C12 C 0 1 N N S N N N 126.092 111.340 126.867 2.481  -3.285 -0.241 "C2'" A1LVZ 12 
A1LVZ "F2'" F1  F 0 1 N N N N N N 126.485 110.677 128.034 3.678  -3.096 0.458  "F2'" A1LVZ 13 
A1LVZ I7    I1  I 0 1 N N N N N N 122.602 111.160 131.691 4.718  2.420  1.177  I7    A1LVZ 14 
A1LVZ N1    N1  N 0 1 Y N N N N N 120.094 112.626 127.430 6.646  -0.224 -2.712 N1    A1LVZ 15 
A1LVZ N3    N2  N 0 1 Y N N N N N 122.007 112.121 126.300 4.782  -1.590 -2.608 N3    A1LVZ 16 
A1LVZ N9    N3  N 0 1 Y N N N N N 123.860 111.301 127.611 3.141  -0.991 -0.839 N9    A1LVZ 17 
A1LVZ "O4'" O1  O 0 1 N N N N N N 124.937 109.595 126.146 0.858  -1.532 -0.468 "O4'" A1LVZ 18 
A1LVZ "O5'" O2  O 0 1 N N N N N N 126.432 107.217 126.284 -1.954 -1.595 0.460  "O5'" A1LVZ 19 
A1LVZ O1A   O3  O 0 1 N N N N N N 128.679 105.895 126.267 -3.833 -2.076 2.076  O1A   A1LVZ 20 
A1LVZ O2A   O4  O 0 1 N N N N N N 127.300 105.871 128.337 -2.756 0.204  2.202  O2A   A1LVZ 21 
A1LVZ O3A   O5  O 0 1 N N N N N N 126.442 104.492 126.318 -4.313 -0.466 0.192  O3A   A1LVZ 22 
A1LVZ O2B   O6  O 0 1 N N N N N N 125.613 103.591 128.591 -6.765 -1.393 0.395  O2B   A1LVZ 23 
A1LVZ O1B   O7  O 0 1 N N N N N N 125.576 102.081 126.663 -6.083 0.773  1.497  O1B   A1LVZ 24 
A1LVZ O3B   O8  O 0 1 N N N N N N 127.850 102.597 127.691 -6.292 0.773  -1.018 O3B   A1LVZ 25 
A1LVZ O2G   O9  O 0 1 N N N N N N 128.909 103.152 129.983 -7.157 2.588  -2.712 O2G   A1LVZ 26 
A1LVZ O3G   O10 O 0 1 N N N N N N 127.033 101.590 129.863 -8.857 0.941  -1.567 O3G   A1LVZ 27 
A1LVZ O1G   O11 O 0 1 N N N N N N 129.202 100.884 129.052 -7.675 2.738  -0.246 O1G   A1LVZ 28 
A1LVZ "O3'" O12 O 0 1 N N N N N N 126.747 111.406 124.417 0.955  -4.881 0.828  "O3'" A1LVZ 29 
A1LVZ PA    P1  P 0 1 N N N N N N 127.239 105.871 126.819 -3.228 -1.007 1.250  PA    A1LVZ 30 
A1LVZ PB    P2  P 0 1 N N N N N N 126.328 103.157 127.317 -5.868 -0.060 0.293  PB    A1LVZ 31 
A1LVZ PG    P3  P 0 1 N N N N N N 128.244 102.036 129.185 -7.499 1.781  -1.361 PG    A1LVZ 32 
A1LVZ H1    H1  H 0 1 N N N N N N 124.547 111.674 125.648 1.980  -2.235 -2.072 H1    A1LVZ 33 
A1LVZ H2    H2  H 0 1 N N N N N N 126.237 109.151 124.453 -0.302 -3.257 -0.719 H2    A1LVZ 34 
A1LVZ H3    H3  H 0 1 N N N N N N 128.112 108.211 125.742 -1.231 -3.121 1.651  H3    A1LVZ 35 
A1LVZ H4    H4  H 0 1 N N N N N N 127.348 108.721 127.286 -0.401 -1.555 1.822  H4    A1LVZ 36 
A1LVZ H5    H5  H 0 1 N N N N N N 118.832 112.756 129.643 7.732  1.353  -0.438 H5    A1LVZ 37 
A1LVZ H6    H6  H 0 1 N N N N N N 119.753 111.375 130.328 7.619  2.105  -2.048 H6    A1LVZ 38 
A1LVZ H7    H7  H 0 1 N N N N N N 120.343 113.055 130.566 6.386  2.457  -0.813 H7    A1LVZ 39 
A1LVZ H8    H8  H 0 1 N N N N N N 120.287 112.849 125.380 6.313  -1.832 -3.971 H8    A1LVZ 40 
A1LVZ H9    H9  H 0 1 N N N N N N 124.925 110.687 129.361 2.325  0.161  0.821  H9    A1LVZ 41 
A1LVZ H10   H10 H 0 1 N N N N N N 127.974 110.566 125.925 1.546  -3.098 1.728  H10   A1LVZ 42 
A1LVZ H11   H11 H 0 1 N N N N N N 126.350 112.409 126.890 2.566  -4.131 -0.923 H11   A1LVZ 43 
A1LVZ H12   H12 H 0 1 N N N N N N 128.207 105.886 128.618 -2.349 0.941  1.727  H12   A1LVZ 44 
A1LVZ H13   H13 H 0 1 N N N N N N 124.823 103.075 128.703 -6.674 -1.987 -0.363 H13   A1LVZ 45 
A1LVZ H14   H14 H 0 1 N N N N N N 129.787 102.886 130.228 -7.843 3.215  -2.980 H14   A1LVZ 46 
A1LVZ H15   H15 H 0 1 N N N N N N 127.110 100.667 130.075 -8.814 0.293  -2.284 H15   A1LVZ 47 
A1LVZ H16   H16 H 0 1 N N N N N N 127.158 112.256 124.524 1.634  -5.434 1.238  H16   A1LVZ 48 
# 
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 
A1LVZ "O3'" "C3'" SING N N 1  
A1LVZ "C4'" "C3'" SING N N 2  
A1LVZ "C4'" "O4'" SING N N 3  
A1LVZ "C4'" "C5'" SING N N 4  
A1LVZ "C3'" "C2'" SING N N 5  
A1LVZ "O4'" "C1'" SING N N 6  
A1LVZ "C5'" "O5'" SING N N 7  
A1LVZ O1A   PA    DOUB N N 8  
A1LVZ "O5'" PA    SING N N 9  
A1LVZ N3    C2    DOUB Y N 10 
A1LVZ N3    C4    SING Y N 11 
A1LVZ C2    N1    SING Y N 12 
A1LVZ O3A   PA    SING N N 13 
A1LVZ O3A   PB    SING N N 14 
A1LVZ "C1'" "C2'" SING N N 15 
A1LVZ "C1'" N9    SING N N 16 
A1LVZ O1B   PB    DOUB N N 17 
A1LVZ PA    O2A   SING N N 18 
A1LVZ "C2'" "F2'" SING N N 19 
A1LVZ PB    O3B   SING N N 20 
A1LVZ PB    O2B   SING N N 21 
A1LVZ C4    N9    SING Y N 22 
A1LVZ C4    C5    DOUB Y N 23 
A1LVZ N1    C6    DOUB Y N 24 
A1LVZ N9    C8    SING Y N 25 
A1LVZ O3B   PG    SING N N 26 
A1LVZ C6    C5    SING Y N 27 
A1LVZ C6    C06   SING N N 28 
A1LVZ C5    C7    SING Y N 29 
A1LVZ C8    C7    DOUB Y N 30 
A1LVZ O1G   PG    DOUB N N 31 
A1LVZ PG    O3G   SING N N 32 
A1LVZ PG    O2G   SING N N 33 
A1LVZ C7    I7    SING N N 34 
A1LVZ "C1'" H1    SING N N 35 
A1LVZ "C4'" H2    SING N N 36 
A1LVZ "C5'" H3    SING N N 37 
A1LVZ "C5'" H4    SING N N 38 
A1LVZ C06   H5    SING N N 39 
A1LVZ C06   H6    SING N N 40 
A1LVZ C06   H7    SING N N 41 
A1LVZ C2    H8    SING N N 42 
A1LVZ C8    H9    SING N N 43 
A1LVZ "C3'" H10   SING N N 44 
A1LVZ "C2'" H11   SING N N 45 
A1LVZ O2A   H12   SING N N 46 
A1LVZ O2B   H13   SING N N 47 
A1LVZ O2G   H14   SING N N 48 
A1LVZ O3G   H15   SING N N 49 
A1LVZ "O3'" H16   SING N N 50 
# 
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 
A1LVZ InChI            InChI                1.06  "InChI=1S/C12H16FIN3O12P3/c1-5-8-6(14)2-17(11(8)16-4-15-5)12-9(13)10(18)7(27-12)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,4,7,9-10,12,18H,3H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)/t7-,9+,10-,12-/m1/s1" 
A1LVZ InChIKey         InChI                1.06  SDPCZQPAUGWGIT-DLYFRVTGSA-N                                                                                                                                                                               
A1LVZ SMILES_CANONICAL CACTVS               3.385 "Cc1ncnc2n(cc(I)c12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]3F"                                                                                                                  
A1LVZ SMILES           CACTVS               3.385 "Cc1ncnc2n(cc(I)c12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3F"                                                                                                                         
A1LVZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2c(cn(c2ncn1)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)I"                                                                                                                        
A1LVZ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2c(cn(c2ncn1)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)I"                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1LVZ 
_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~{R},4~{S},5~{R})-4-fluoranyl-5-(5-iodanyl-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LVZ "Create component" 2024-01-10 PDBJ 
A1LVZ "Initial release"  2024-12-04 RCSB 
# 
