data_A1ANT
# 
_chem_comp.id                                    A1ANT 
_chem_comp.name                                  "[(3~{S},4~{R},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H15 N2 O14 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-17 
_chem_comp.pdbx_modified_date                    2024-07-05 
_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                        468.142 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ANT 
_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        9BEZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1ANT C1  C1  C 0 1 N N R N N N -4.592  13.479 -20.599 2.920  1.728  -0.878 C1  A1ANT 1  
A1ANT C2  C2  C 0 1 N N R N N N -5.271  14.484 -21.539 1.977  2.015  0.311  C2  A1ANT 2  
A1ANT C3  C3  C 0 1 N N N N N N -4.617  15.827 -21.228 2.819  1.651  1.554  C3  A1ANT 3  
A1ANT C4  C4  C 0 1 N N R N N N -3.939  14.385 -19.539 4.220  1.225  -0.213 C4  A1ANT 4  
A1ANT C5  C5  C 0 1 N N N N N N -5.699  14.793 -17.865 4.328  -0.948 -1.298 C5  A1ANT 5  
A1ANT C6  C6  C 0 1 N N N N N N -3.759  13.505 -17.218 4.144  -0.873 1.051  C6  A1ANT 6  
A1ANT C7  C7  C 0 1 N N N N N N -4.181  13.328 -15.956 4.165  -2.222 1.102  C7  A1ANT 7  
A1ANT N1  N1  N 0 1 N N N N N N -4.485  14.204 -18.171 4.232  -0.239 -0.158 N1  A1ANT 8  
A1ANT N2  N2  N 0 1 N N N N N N -6.123  14.598 -16.581 4.341  -2.294 -1.277 N2  A1ANT 9  
A1ANT O1  O1  O 0 1 N N N N N N -3.665  12.676 -21.307 3.168  2.924  -1.621 O1  A1ANT 10 
A1ANT C8  C8  C 0 1 N N N N N N -3.398  12.553 -14.929 4.088  -2.937 2.427  C8  A1ANT 11 
A1ANT C9  C9  C 0 1 N N N N N N -5.451  13.919 -15.585 4.261  -2.956 -0.105 C9  A1ANT 12 
A1ANT O10 O2  O 0 1 N N N N N N -9.060  15.321 -22.750 -4.010 1.554  -0.356 O10 A1ANT 13 
A1ANT O11 O3  O 0 1 N N N N N N -7.166  12.348 -22.223 -0.918 2.722  1.253  O11 A1ANT 14 
A1ANT O12 O4  O 0 1 N N N N N N -4.151  15.743 -19.892 4.190  1.778  1.121  O12 A1ANT 15 
A1ANT O13 O5  O 0 1 N N N N N N -6.371  15.433 -18.661 4.400  -0.365 -2.362 O13 A1ANT 16 
A1ANT O14 O6  O 0 1 N N N N N N -5.960  13.855 -14.480 4.283  -4.173 -0.084 O14 A1ANT 17 
A1ANT O2  O7  O 0 1 N N N N N N -6.671  14.611 -21.293 0.812  1.191  0.236  O2  A1ANT 18 
A1ANT O3  O8  O 0 1 N N N N N N -7.071  12.728 -19.664 -0.844 2.574  -1.266 O3  A1ANT 19 
A1ANT O4  O9  O 0 1 N N N N N N -8.968  13.642 -20.905 -1.746 0.584  0.197  O4  A1ANT 20 
A1ANT O5  O10 O 0 1 N N N N N N -11.133 15.101 -21.138 -3.644 0.751  2.008  O5  A1ANT 21 
A1ANT O6  O11 O 0 1 N N N N N N -10.308 13.257 -22.866 -3.880 -0.940 0.009  O6  A1ANT 22 
A1ANT O7  O12 O 0 1 N N N N N N -12.677 13.041 -23.669 -5.674 -1.133 -1.903 O7  A1ANT 23 
A1ANT O8  O13 O 0 1 N N N N N N -11.705 11.417 -21.987 -5.330 -3.121 -0.217 O8  A1ANT 24 
A1ANT O9  O14 O 0 1 N N N N N N -10.903 11.378 -24.389 -6.352 -0.934 0.520  O9  A1ANT 25 
A1ANT P1  P1  P 0 1 N N N N N N -7.422  13.216 -21.030 -0.679 1.789  0.130  P1  A1ANT 26 
A1ANT P2  P2  P 0 1 N N N N N N -9.937  14.469 -21.880 -3.335 0.510  0.447  P2  A1ANT 27 
A1ANT P3  P3  P 0 1 N N N N N N -11.475 12.214 -23.251 -5.331 -1.519 -0.378 P3  A1ANT 28 
A1ANT H2  H1  H 0 1 N N N N N N -5.361  12.857 -20.117 2.498  0.958  -1.523 H2  A1ANT 29 
A1ANT H3  H2  H 0 1 N N N N N N -5.073  14.206 -22.585 1.698  3.069  0.331  H3  A1ANT 30 
A1ANT H5  H3  H 0 1 N N N N N N -3.776  16.009 -21.914 2.613  2.346  2.368  H5  A1ANT 31 
A1ANT H4  H4  H 0 1 N N N N N N -5.352  16.640 -21.325 2.612  0.628  1.866  H4  A1ANT 32 
A1ANT H6  H5  H 0 1 N N N N N N -2.860  14.170 -19.522 5.091  1.590  -0.758 H6  A1ANT 33 
A1ANT H8  H6  H 0 1 N N N N N N -2.808  13.082 -17.505 4.071  -0.296 1.962  H8  A1ANT 34 
A1ANT H7  H7  H 0 1 N N N N N N -7.011  14.987 -16.338 4.407  -2.789 -2.108 H7  A1ANT 35 
A1ANT H1  H8  H 0 1 N N N N N N -3.256  12.062 -20.709 2.375  3.317  -2.010 H1  A1ANT 36 
A1ANT H11 H9  H 0 1 N N N N N N -3.947  12.548 -13.976 3.044  -3.129 2.676  H11 A1ANT 37 
A1ANT H9  H10 H 0 1 N N N N N N -3.259  11.519 -15.277 4.625  -3.883 2.361  H9  A1ANT 38 
A1ANT H10 H11 H 0 1 N N N N N N -2.415  13.026 -14.784 4.538  -2.317 3.201  H10 A1ANT 39 
A1ANT H12 H12 H 0 1 N N N N N N -6.698  11.856 -19.725 -0.701 2.023  -2.047 H12 A1ANT 40 
A1ANT H13 H13 H 0 1 N N N N N N -11.175 16.029 -21.337 -3.232 0.102  2.595  H13 A1ANT 41 
A1ANT H14 H14 H 0 1 N N N N N N -12.864 12.887 -24.588 -5.045 -1.485 -2.549 H14 A1ANT 42 
A1ANT H15 H15 H 0 1 N N N N N N -11.446 10.514 -22.130 -6.175 -3.539 -0.435 H15 A1ANT 43 
# 
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 
A1ANT O1  C1  SING N N 1  
A1ANT C1  C2  SING N N 2  
A1ANT C2  O2  SING N N 3  
A1ANT O2  P1  SING N N 4  
A1ANT P1  O3  SING N N 5  
A1ANT P1  O4  SING N N 6  
A1ANT O4  P2  SING N N 7  
A1ANT P2  O5  SING N N 8  
A1ANT P2  O6  SING N N 9  
A1ANT O6  P3  SING N N 10 
A1ANT P3  O7  SING N N 11 
A1ANT P3  O8  SING N N 12 
A1ANT P3  O9  DOUB N N 13 
A1ANT P2  O10 DOUB N N 14 
A1ANT P1  O11 DOUB N N 15 
A1ANT C2  C3  SING N N 16 
A1ANT C3  O12 SING N N 17 
A1ANT O12 C4  SING N N 18 
A1ANT C4  N1  SING N N 19 
A1ANT N1  C5  SING N N 20 
A1ANT C5  N2  SING N N 21 
A1ANT C5  O13 DOUB N N 22 
A1ANT N1  C6  SING N N 23 
A1ANT C6  C7  DOUB N N 24 
A1ANT C7  C8  SING N N 25 
A1ANT C7  C9  SING N N 26 
A1ANT C9  O14 DOUB N N 27 
A1ANT C1  C4  SING N N 28 
A1ANT N2  C9  SING N N 29 
A1ANT C1  H2  SING N N 30 
A1ANT C2  H3  SING N N 31 
A1ANT C3  H5  SING N N 32 
A1ANT C3  H4  SING N N 33 
A1ANT C4  H6  SING N N 34 
A1ANT C6  H8  SING N N 35 
A1ANT N2  H7  SING N N 36 
A1ANT O1  H1  SING N N 37 
A1ANT C8  H11 SING N N 38 
A1ANT C8  H9  SING N N 39 
A1ANT C8  H10 SING N N 40 
A1ANT O3  H12 SING N N 41 
A1ANT O5  H13 SING N N 42 
A1ANT O7  H14 SING N N 43 
A1ANT O8  H15 SING N N 44 
# 
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 
A1ANT InChI            InChI                1.06  "InChI=1S/C9H15N2O14P3/c1-4-2-11(9(14)10-7(4)13)8-6(12)5(3-22-8)23-27(18,19)25-28(20,21)24-26(15,16)17/h2,5-6,8,12H,3H2,1H3,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6-,8-/m1/s1" 
A1ANT InChIKey         InChI                1.06  JSABWHHNWKQTOZ-ATRFCDNQSA-N                                                                                                                                                              
A1ANT SMILES_CANONICAL CACTVS               3.385 "CC1=CN([C@@H]2OC[C@@H](O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@H]2O)C(=O)NC1=O"                                                                                                           
A1ANT SMILES           CACTVS               3.385 "CC1=CN([CH]2OC[CH](O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]2O)C(=O)NC1=O"                                                                                                                
A1ANT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H](CO2)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O"                                                                                                                
A1ANT SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=CN(C(=O)NC1=O)C2C(C(CO2)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O"                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1ANT 
_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        "[(3~{S},4~{R},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] 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 
A1ANT "Create component" 2024-04-17 RCSB 
A1ANT "Initial release"  2024-07-10 RCSB 
# 
