data_A1CU1
# 
_chem_comp.id                                    A1CU1 
_chem_comp.name                                  "(2~{R},3~{R},4~{S},5~{R})-2-(6-azanyl-2-fluoranyl-purin-9-yl)-5-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]oxolane-3,4-diol" 
_chem_comp.type                                  "RNA linking" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H13 F N5 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               A 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-23 
_chem_comp.pdbx_modified_date                    2026-07-31 
_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                        365.212 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CU1 
_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        9YDJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CU1 C4     C1  C 0 1 Y N N N N N 16.257 -0.137 10.209 -2.849 -0.244 -0.130 C4     A1CU1 1  
A1CU1 C5     C2  C 0 1 Y N N N N N 15.438 0.283  11.291 -3.436 -1.391 0.430  C5     A1CU1 2  
A1CU1 C6     C3  C 0 1 Y N N N N N 15.180 -0.657 12.266 -4.818 -1.581 0.257  C6     A1CU1 3  
A1CU1 C2     C4  C 0 1 Y N N N N N 16.474 -2.189 11.079 -4.906 0.395  -0.936 C2     A1CU1 4  
A1CU1 N9     N1  N 0 1 Y N N N N N 16.372 0.970  9.406  -1.515 -0.310 0.186  N9     A1CU1 5  
A1CU1 N1     N2  N 0 1 Y N N N N N 15.688 -1.892 12.119 -5.503 -0.670 -0.427 N1     A1CU1 6  
A1CU1 N7     N3  N 0 1 Y N N N N N 15.064 1.608  11.107 -2.449 -2.085 1.047  N7     A1CU1 7  
A1CU1 "C1'"  C5  C 0 1 N N R N N N 17.176 1.029  8.169  -0.488 0.668  -0.182 "C1'"  A1CU1 8  
A1CU1 "C2'"  C6  C 0 1 N N R N N N 16.491 0.349  7.000  -0.397 1.780  0.886  "C2'"  A1CU1 9  
A1CU1 "C3'"  C7  C 0 1 N N S N N N 15.769 1.512  6.350  1.113  2.098  0.970  "C3'"  A1CU1 10 
A1CU1 "C4'"  C8  C 0 1 N N R N N N 16.782 2.599  6.506  1.755  1.140  -0.058 "C4'"  A1CU1 11 
A1CU1 "C5'"  C9  C 0 1 N N N N N N 16.220 3.995  6.423  3.103  0.631  0.458  "C5'"  A1CU1 12 
A1CU1 C8     C10 C 0 1 Y N N N N N 15.669 1.970  9.974  -1.321 -1.452 0.905  C8     A1CU1 13 
A1CU1 F      F1  F 0 1 N N N N N N 16.921 -3.402 11.020 -5.648 1.288  -1.627 F23    A1CU1 14 
A1CU1 N3     N4  N 0 1 Y N N N N N 16.769 -1.382 10.151 -3.612 0.611  -0.802 N3     A1CU1 15 
A1CU1 N6     N5  N 0 1 N N N N N N 14.420 -0.372 13.392 -5.451 -2.693 0.785  N6     A1CU1 16 
A1CU1 "O2'"  O1  O 0 1 N N N N N N 17.508 -0.148 6.153  -1.132 2.933  0.472  "O2'"  A1CU1 17 
A1CU1 "O3'"  O2  O 0 1 N N N N N N 15.411 1.297  4.994  1.358  3.459  0.611  "O3'"  A1CU1 18 
A1CU1 "O4'"  O3  O 0 1 N N N N N N 17.339 2.379  7.811  0.817  0.049  -0.183 "O4'"  A1CU1 19 
A1CU1 "O5'"  O4  O 0 1 N N N N N N 15.192 4.182  7.356  3.733  -0.158 -0.553 "O5'"  A1CU1 20 
A1CU1 OP1    O5  O 0 1 N N N N N N 14.021 6.027  6.114  6.165  0.169  0.037  OP1    A1CU1 21 
A1CU1 OP2    O6  O 0 1 N N N N N N 13.393 5.355  8.564  5.068  -1.972 0.803  OP2    A1CU1 22 
A1CU1 P      P1  P 0 1 N N N N N N 14.439 5.565  7.488  5.170  -0.855 -0.352 P      A1CU1 23 
A1CU1 "H1'"  H1  H 0 1 N N N N N N 18.153 0.553  8.340  -0.706 1.096  -1.160 "H1'"  A1CU1 24 
A1CU1 "H2'"  H2  H 0 1 N N N N N N 15.788 -0.427 7.337  -0.765 1.418  1.847  "H2'"  A1CU1 25 
A1CU1 "H3'"  H3  H 0 1 N N N N N N 14.878 1.758  6.946  1.492  1.893  1.971  "H3'"  A1CU1 26 
A1CU1 "H4'"  H4  H 0 1 N N N N N N 17.561 2.480  5.739  1.883  1.643  -1.017 "H4'"  A1CU1 27 
A1CU1 "H5'"  H5  H 0 1 N N N N N N 15.822 4.162  5.411  3.740  1.479  0.707  "H5'"  A1CU1 28 
A1CU1 "H5''" H6  H 0 0 N N N N N N 17.024 4.718  6.625  2.944  0.022  1.348  "H5''" A1CU1 29 
A1CU1 H8     H7  H 0 1 N N N N N N 15.602 2.963  9.555  -0.371 -1.784 1.298  H8     A1CU1 30 
A1CU1 H62    H8  H 0 1 N N N N N N 14.359 -1.187 13.968 -4.940 -3.351 1.282  H62    A1CU1 31 
A1CU1 H61    H9  H 0 1 N N N N N N 14.852 0.369  13.907 -6.405 -2.813 0.659  H61    A1CU1 32 
A1CU1 "HO2'" H10 H 0 0 N N N N N N 17.114 -0.583 5.406  -1.109 3.663  1.106  "HO2'" A1CU1 33 
A1CU1 "HO3'" H11 H 0 0 N N N N N N 14.965 2.066  4.658  0.927  4.102  1.191  "H3'1" A1CU1 34 
A1CU1 HOP2   H13 H 0 1 N N N N N N 12.533 5.556  8.214  4.433  -2.676 0.615  H2     A1CU1 35 
A1CU1 OP3    OP3 O 0 1 N Y N N N N 15.598 6.578  7.954  5.627  -1.550 -1.731 OP3    A1CU1 36 
A1CU1 HOP3   H1  H 0 1 N N N N N N 15.750 7.221  7.272  6.486  -1.991 -1.684 H1     A1CU1 37 
# 
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 
A1CU1 C6    N6     SING N N 1  
A1CU1 C5    C6     DOUB Y N 2  
A1CU1 C8    N7     DOUB Y N 3  
A1CU1 N7    C5     SING Y N 4  
A1CU1 C4    C5     SING Y N 5  
A1CU1 "C1'" N9     SING N N 6  
A1CU1 "C2'" "C1'"  SING N N 7  
A1CU1 "O2'" "C2'"  SING N N 8  
A1CU1 "C3'" "C2'"  SING N N 9  
A1CU1 "O3'" "C3'"  SING N N 10 
A1CU1 "C4'" "C3'"  SING N N 11 
A1CU1 "O5'" "C5'"  SING N N 12 
A1CU1 P     "O5'"  SING N N 13 
A1CU1 OP1   P      DOUB N N 14 
A1CU1 OP2   P      SING N N 15 
A1CU1 "C5'" "C4'"  SING N N 16 
A1CU1 "O4'" "C4'"  SING N N 17 
A1CU1 N9    C4     SING Y N 18 
A1CU1 N3    C4     DOUB Y N 19 
A1CU1 C2    N3     SING Y N 20 
A1CU1 F     C2     SING N N 21 
A1CU1 N1    C2     DOUB Y N 22 
A1CU1 C6    N1     SING Y N 23 
A1CU1 C8    N9     SING Y N 24 
A1CU1 "C1'" "O4'"  SING N N 25 
A1CU1 "C1'" "H1'"  SING N N 26 
A1CU1 "C2'" "H2'"  SING N N 27 
A1CU1 "C3'" "H3'"  SING N N 28 
A1CU1 "C4'" "H4'"  SING N N 29 
A1CU1 "C5'" "H5'"  SING N N 30 
A1CU1 "C5'" "H5''" SING N N 31 
A1CU1 C8    H8     SING N N 32 
A1CU1 N6    H62    SING N N 33 
A1CU1 N6    H61    SING N N 34 
A1CU1 "O2'" "HO2'" SING N N 35 
A1CU1 "O3'" "HO3'" SING N N 36 
A1CU1 OP2   HOP2   SING N N 37 
A1CU1 P     OP3    SING N N 38 
A1CU1 OP3   HOP3   SING N N 39 
# 
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 
A1CU1 SMILES           ACDLabs              14.52   "O=P(O)(O)OCC1OC(n2cnc3c(N)nc(F)nc32)C(O)C1O"                                                                                                                      
A1CU1 InChI            InChI                1.06    "InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1" 
A1CU1 InChIKey         InChI                1.06    GIUYCYHIANZCFB-UUOKFMHZSA-N                                                                                                                                        
A1CU1 SMILES_CANONICAL CACTVS               3.385   "Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O"                                                                                                  
A1CU1 SMILES           CACTVS               3.385   "Nc1nc(F)nc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O"                                                                                                        
A1CU1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)F)N"                                                                                                  
A1CU1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(O)O)O)O)F)N"                                                                                                                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1CU1 "SYSTEMATIC NAME" ACDLabs              14.52   
;2-fluoroadenosine 5'-(dihydrogen phosphate)
;
A1CU1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-fluoranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen 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 
A1CU1 "Create component" 2025-09-23 RCSB 
A1CU1 "Initial release"  2026-08-05 RCSB 
# 
