data_7Q6
# 
_chem_comp.id                                    7Q6 
_chem_comp.name                                  "[[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] phosphono hydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 N5 O12 P3 Se" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-08 
_chem_comp.pdbx_modified_date                    2024-01-05 
_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                        570.142 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7Q6 
_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        8ILE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
7Q6 O3G   O1  O  0 1 N N N N N N 12.886 -9.703  -34.231 -6.945 -2.731 1.222  O3G   7Q6 1  
7Q6 PG    P1  P  0 1 N N N N N N 13.809 -10.607 -35.013 -5.597 -2.891 0.357  PG    7Q6 2  
7Q6 O1G   O2  O  0 1 N N N N N N 14.487 -11.554 -34.061 -4.940 -4.332 0.648  O1G   7Q6 3  
7Q6 O2G   O3  O  0 1 N N N N N N 14.865 -9.835  -35.780 -5.919 -2.778 -1.084 O2G   7Q6 4  
7Q6 O3B   O4  O  0 1 N N N N N N 12.848 -11.412 -36.016 -4.555 -1.734 0.766  O3B   7Q6 5  
7Q6 PB    P2  P  0 1 N N N N N N 12.359 -12.910 -35.736 -4.458 -0.157 0.458  PB    7Q6 6  
7Q6 O1B   O5  O  0 1 N N N N N N 11.519 -13.271 -36.937 -4.845 0.096  -0.948 O1B   7Q6 7  
7Q6 O2B   O6  O  0 1 N N N N N N 13.612 -13.745 -35.711 -5.451 0.644  1.440  O2B   7Q6 8  
7Q6 O3A   O7  O  0 1 N N N N N N 11.418 -12.982 -34.410 -2.947 0.345  0.697  O3A   7Q6 9  
7Q6 PA    P3  P  0 1 N N R N N N 11.530 -13.865 -33.057 -2.132 1.672  0.291  PA    7Q6 10 
7Q6 SEA   SE1 SE 0 0 N N N N N N 13.317 -13.962 -32.483 -2.103 1.881  -1.969 SEA   7Q6 11 
7Q6 O1A   O8  O  0 1 N N N N N N 10.661 -13.301 -31.820 -2.789 2.857  0.888  O1A   7Q6 12 
7Q6 "O5'" O9  O  0 1 N N N N N N 11.216 -15.396 -33.327 -0.622 1.563  0.839  "O5'" 7Q6 13 
7Q6 "C5'" C1  C  0 1 N N N N N N 12.086 -16.291 -34.005 0.433  2.416  0.390  "C5'" 7Q6 14 
7Q6 "C4'" C2  C  0 1 N N R N N N 11.197 -17.309 -34.676 1.731  2.045  1.109  "C4'" 7Q6 15 
7Q6 "O4'" O10 O  0 1 N N N N N N 10.297 -17.900 -33.732 2.171  0.727  0.718  "O4'" 7Q6 16 
7Q6 "C3'" C3  C  0 1 N N S N N N 10.340 -16.682 -35.765 2.892  2.964  0.650  "C3'" 7Q6 17 
7Q6 "O3'" O11 O  0 1 N N N N N N 10.994 -16.718 -37.031 2.925  4.167  1.421  "O3'" 7Q6 18 
7Q6 "C2'" C4  C  0 1 N N N N N N 9.081  -17.517 -35.749 4.134  2.087  0.942  "C2'" 7Q6 19 
7Q6 "C1'" C5  C  0 1 N N R N N N 9.004  -18.051 -34.322 3.578  0.652  1.002  "C1'" 7Q6 20 
7Q6 N9    N1  N  0 1 Y N N N N N 7.983  -17.230 -33.648 4.244  -0.183 -0.001 N9    7Q6 21 
7Q6 C4    C6  C  0 1 Y N N N N N 6.697  -17.523 -33.616 5.436  -0.837 0.154  C4    7Q6 22 
7Q6 N3    N2  N  0 1 N N N N N N 5.943  -18.548 -34.065 6.321  -0.941 1.152  N3    7Q6 23 
7Q6 C2    C7  C  0 1 N N N N N N 4.610  -18.527 -33.835 7.414  -1.658 1.020  C2    7Q6 24 
7Q6 N2    N3  N  0 1 N N N N N N 3.862  -19.550 -34.293 8.292  -1.735 2.072  N2    7Q6 25 
7Q6 N1    N4  N  0 1 N N N N N N 4.011  -17.507 -33.159 7.701  -2.328 -0.132 N1    7Q6 26 
7Q6 C8    C8  C  0 1 Y N N N N N 8.170  -16.053 -33.034 3.787  -0.456 -1.257 C8    7Q6 27 
7Q6 N7    N5  N  0 1 Y N N N N N 7.017  -15.554 -32.555 4.630  -1.230 -1.875 N7    7Q6 28 
7Q6 C5    C9  C  0 1 Y N N N N N 6.064  -16.420 -32.884 5.674  -1.502 -1.054 C5    7Q6 29 
7Q6 C6    C10 C  0 1 N N N N N N 4.716  -16.454 -32.684 6.854  -2.271 -1.184 C6    7Q6 30 
7Q6 O6    O12 O  0 1 N N N N N N 4.200  -15.504 -32.069 7.102  -2.867 -2.218 O6    7Q6 31 
7Q6 H1    H1  H  0 1 N N N N N N 13.140 -8.798  -34.365 -6.809 -2.795 2.177  H1    7Q6 32 
7Q6 H2    H2  H  0 1 N N N N N N 15.429 -11.466 -34.144 -5.513 -5.078 0.424  H2    7Q6 33 
7Q6 H3    H3  H  0 1 N N N N N N 13.618 -14.331 -36.459 -5.256 0.525  2.379  H3    7Q6 34 
7Q6 H4    H4  H  0 1 N N N N N N 13.395 -14.761 -31.264 -1.385 0.559  -2.381 H4    7Q6 35 
7Q6 H5    H5  H  0 1 N N N N N N 12.760 -16.785 -33.289 0.566  2.294  -0.685 H5    7Q6 36 
7Q6 H6    H6  H  0 1 N N N N N N 12.681 -15.750 -34.755 0.180  3.454  0.609  H6    7Q6 37 
7Q6 H7    H7  H  0 1 N N N N N N 11.828 -18.088 -35.129 1.599  2.101  2.190  H7    7Q6 38 
7Q6 H8    H8  H  0 1 N N N N N N 10.096 -15.647 -35.484 2.814  3.187  -0.414 H8    7Q6 39 
7Q6 H9    H9  H  0 1 N N N N N N 11.778 -16.182 -36.998 3.685  4.734  1.232  H9    7Q6 40 
7Q6 H10   H10 H  0 1 N N N N N N 8.201  -16.900 -35.983 4.864  2.180  0.137  H10   7Q6 41 
7Q6 H11   H11 H  0 1 N N N N N N 9.152  -18.343 -36.471 4.581  2.364  1.897  H11   7Q6 42 
7Q6 H12   H12 H  0 1 N N N N N N 8.698  -19.107 -34.338 3.734  0.235  1.997  H12   7Q6 43 
7Q6 H13   H13 H  0 1 N N N N N N 4.294  -20.302 -34.790 8.102  -1.264 2.898  H13   7Q6 44 
7Q6 H14   H14 H  0 1 N N N N N N 2.875  -19.557 -34.135 9.104  -2.260 1.989  H14   7Q6 45 
7Q6 H15   H15 H  0 1 N N N N N N 3.023  -17.537 -33.010 8.517  -2.849 -0.197 H15   7Q6 46 
7Q6 H16   H16 H  0 1 N N N N N N 9.129  -15.566 -32.936 2.863  -0.085 -1.676 H16   7Q6 47 
# 
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 
7Q6 "O3'" "C3'" SING N N 1  
7Q6 O1B   PB    DOUB N N 2  
7Q6 O3B   PB    SING N N 3  
7Q6 O3B   PG    SING N N 4  
7Q6 O2G   PG    DOUB N N 5  
7Q6 "C3'" "C2'" SING N N 6  
7Q6 "C3'" "C4'" SING N N 7  
7Q6 "C2'" "C1'" SING N N 8  
7Q6 PB    O2B   SING N N 9  
7Q6 PB    O3A   SING N N 10 
7Q6 PG    O3G   SING N N 11 
7Q6 PG    O1G   SING N N 12 
7Q6 "C4'" "C5'" SING N N 13 
7Q6 "C4'" "O4'" SING N N 14 
7Q6 O3A   PA    SING N N 15 
7Q6 "C1'" "O4'" SING N N 16 
7Q6 "C1'" N9    SING N N 17 
7Q6 N2    C2    SING N N 18 
7Q6 N3    C2    DOUB N N 19 
7Q6 N3    C4    SING N N 20 
7Q6 "C5'" "O5'" SING N N 21 
7Q6 C2    N1    SING N N 22 
7Q6 N9    C4    SING Y N 23 
7Q6 N9    C8    SING Y N 24 
7Q6 C4    C5    DOUB Y N 25 
7Q6 "O5'" PA    SING N N 26 
7Q6 N1    C6    SING N N 27 
7Q6 PA    SEA   SING N N 28 
7Q6 PA    O1A   DOUB N N 29 
7Q6 C8    N7    DOUB Y N 30 
7Q6 C5    C6    SING N N 31 
7Q6 C5    N7    SING Y N 32 
7Q6 C6    O6    DOUB N N 33 
7Q6 O3G   H1    SING N N 34 
7Q6 O1G   H2    SING N N 35 
7Q6 O2B   H3    SING N N 36 
7Q6 SEA   H4    SING N N 37 
7Q6 "C5'" H5    SING N N 38 
7Q6 "C5'" H6    SING N N 39 
7Q6 "C4'" H7    SING N N 40 
7Q6 "C3'" H8    SING N N 41 
7Q6 "O3'" H9    SING N N 42 
7Q6 "C2'" H10   SING N N 43 
7Q6 "C2'" H11   SING N N 44 
7Q6 "C1'" H12   SING N N 45 
7Q6 N2    H13   SING N N 46 
7Q6 N2    H14   SING N N 47 
7Q6 N1    H15   SING N N 48 
7Q6 C8    H16   SING N N 49 
# 
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 
7Q6 InChI            InChI                1.06  "InChI=1S/C10H16N5O12P3Se/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-30(23,31)27-29(21,22)26-28(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,31)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,30+/m0/s1" 
7Q6 InChIKey         InChI                1.06  UKPXRYIQPLICEM-KUFCIHQDSA-N                                                                                                                                                                               
7Q6 SMILES_CANONICAL CACTVS               3.385 "NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@]([SeH])(=O)O[P](O)(=O)O[P](O)(O)=O)O3"                                                                                                                  
7Q6 SMILES           CACTVS               3.385 "NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P]([SeH])(=O)O[P](O)(=O)O[P](O)(O)=O)O3"                                                                                                                       
7Q6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(OP(=O)(O)OP(=O)(O)O)[SeH])O)N=C(NC2=O)N"                                                                                                                      
7Q6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc2c(n1C3CC(C(O3)COP(=O)(OP(=O)(O)OP(=O)(O)O)[SeH])O)N=C(NC2=O)N"                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           7Q6 
_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},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-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 
7Q6 "Create component" 2023-03-08 PDBC 
7Q6 "Initial release"  2024-01-10 RCSB 
# 
