data_6BI
#

_chem_comp.id                                   6BI
_chem_comp.name                                 "[(2~{R},3~{S},4~{R},5~{R})-5-[6-(ethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H28 Cl N6 O8 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-07-26
_chem_comp.pdbx_modified_date                   2022-05-27
_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                       522.877
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6BI
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       7P8P
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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.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
6BI  N    N1   N   0  1  Y  N  N  -0.849  -15.312   6.622   -3.082  -0.922  -0.228  N    6BI   1  
6BI  C    C1   C   0  1  N  N  R  -3.100  -14.307   7.125   -4.950  -1.978   1.015  C    6BI   2  
6BI  O    O1   O   0  1  N  N  N  -3.776  -14.088   5.891   -4.626  -3.368   1.074  O    6BI   3  
6BI  C1   C2   C   0  1  N  N  S  -3.475  -13.206   8.127   -6.483  -1.770   0.946  C1   6BI   4  
6BI  C10  C3   C   0  1  N  N  N   3.371  -20.401   4.313    3.946  -0.165  -0.082  C10  6BI   5  
6BI  C17  C4   C   0  1  Y  N  N   1.579  -15.050   4.059   -0.547  -3.458  -0.849  C17  6BI   6  
6BI  C2   C5   C   0  1  N  N  R  -2.194  -13.000   8.943   -6.664  -0.633  -0.078  C2   6BI   7  
6BI  C3   C6   C   0  1  N  N  N  -2.252  -13.465  10.376   -7.398   0.541   0.573  C3   6BI   8  
6BI  C4   C7   C   0  1  N  N  R  -1.592  -14.105   6.974   -4.478  -1.355  -0.324  C4   6BI   9  
6BI  C5   C8   C   0  1  Y  N  N  -0.938  -16.518   7.265   -2.646   0.333   0.078  C5   6BI  10  
6BI  C6   C9   C   0  1  Y  N  N   0.151  -15.460   5.691   -1.973  -1.707  -0.422  C6   6BI  11  
6BI  C7   C10  C   0  1  Y  N  N   0.624  -16.752   5.848   -0.864  -0.866  -0.226  C7   6BI  12  
6BI  C8   C11  C   0  1  Y  N  N   1.678  -17.147   4.999    0.420  -1.419  -0.365  C8   6BI  13  
6BI  C9   C12  C   0  1  N  N  N   3.205  -18.903   4.133    2.880  -1.234  -0.333  C9   6BI  14  
6BI  N1   N2   N   0  1  Y  N  N  -0.077  -17.412   6.846   -1.345   0.364   0.076  N1   6BI  15  
6BI  N2   N3   N   0  1  N  N  N   2.227  -18.373   5.068    1.549  -0.640  -0.184  N2   6BI  16  
6BI  N4   N4   N   0  1  Y  N  N   2.144  -16.262   4.099    0.525  -2.707  -0.675  N4   6BI  17  
6BI  N5   N5   N   0  1  Y  N  N   0.587  -14.557   4.809   -1.769  -2.983  -0.733  N5   6BI  18  
6BI  O1   O2   O   0  1  N  N  N  -3.855  -12.004   7.466   -7.129  -2.961   0.491  O1   6BI  19  
6BI  O11  O3   O   0  1  N  N  N  -3.722  -11.904  13.495   -9.941   2.602   0.366  O11  6BI  20  
6BI  O12  O4   O   0  1  N  N  N  -1.136  -13.694   8.246   -5.352  -0.219  -0.494  O12  6BI  21  
6BI  O2   O5   O   0  1  N  N  N  -3.076  -12.553  11.133   -7.665   1.541  -0.412  O2   6BI  22  
6BI  O3   O6   O   0  1  N  N  N  -3.449  -14.331  12.833   -8.436   3.858  -1.387  O3   6BI  23  
6BI  O4   O7   O   0  1  N  N  N  -5.439  -13.037  12.040   -7.725   3.617   1.023  O4   6BI  24  
6BI  P    P1   P   0  1  N  N  N  -3.905  -12.923  12.449   -8.427   2.920  -0.078  P    6BI  25  
6BI  H1   H1   H   0  1  N  N  N  -3.316  -15.300   7.546   -4.523  -1.444   1.864  H1   6BI  26  
6BI  H2   H2   H   0  1  N  N  N  -4.709  -14.220   6.013   -4.979  -3.822   1.851  H2   6BI  27  
6BI  H3   H3   H   0  1  N  N  N  -4.278  -13.567   8.787   -6.871  -1.472   1.920  H3   6BI  28  
6BI  H4   H4   H   0  1  N  N  N   4.227  -20.992   3.956    3.827   0.644  -0.802  H4   6BI  29  
6BI  H5   H5   H   0  1  N  N  N   2.686  -21.052   4.875    3.835   0.228   0.929  H5   6BI  30  
6BI  H7   H7   H   0  1  N  N  N   1.980  -14.375   3.317   -0.416  -4.500  -1.100  H7   6BI  31  
6BI  H8   H8   H   0  1  N  N  N  -1.969  -11.923   8.945   -7.231  -0.994  -0.936  H8   6BI  32  
6BI  H9   H9   H   0  1  N  N  N  -2.685  -14.475  10.419   -8.338   0.191   0.999  H9   6BI  33  
6BI  H10  H10  H   0  1  N  N  N  -1.237  -13.483  10.799   -6.777   0.965   1.362  H10  6BI  34  
6BI  H11  H11  H   0  1  N  N  N  -1.409  -13.321   6.225   -4.603  -2.065  -1.142  H11  6BI  35  
6BI  H12  H12  H   0  1  N  N  N  -1.655  -16.715   8.048   -3.286   1.176   0.289  H12  6BI  36  
6BI  H13  H13  H   0  1  N  N  N   4.173  -18.410   4.307    2.991  -1.627  -1.344  H13  6BI  37  
6BI  H14  H14  H   0  1  N  N  N   2.869  -18.699   3.106    3.000  -2.043   0.387  H14  6BI  38  
6BI  H15  H15  H   0  1  N  N  N   1.458  -19.011   5.039    1.460   0.299   0.042  H15  6BI  39  
6BI  H16  H16  H   0  1  N  N  N  -4.080  -11.345   8.112   -6.998  -3.724   1.070  H16  6BI  40  
6BI  H17  H17  H   0  1  N  N  N  -4.563  -11.520  13.714  -10.461   2.145  -0.309  H17  6BI  41  
6BI  H18  H18  H   0  1  N  N  N  -4.175  -14.936  12.740   -8.880   4.708  -1.258  H18  6BI  42  
6BI  C11  C13  C   0  1  N  N  N       ?        ?       ?    5.336  -0.785  -0.238  C11  6BI  43  
6BI  C12  C14  C   0  1  N  N  N       ?        ?       ?    6.403   0.283   0.014  C12  6BI  44  
6BI  C13  C15  C   0  1  N  N  N       ?        ?       ?    7.793  -0.337  -0.142  C13  6BI  45  
6BI  C14  C16  C   0  1  N  N  N       ?        ?       ?    8.858   0.731   0.109  C14  6BI  46  
6BI  N3   N6   N   0  1  N  N  N       ?        ?       ?   10.189   0.138  -0.040  N3   6BI  47  
6BI  C15  C17  C   0  1  N  N  N       ?        ?       ?   11.289   0.896   0.136  C15  6BI  48  
6BI  C16  C18  C   0  1  N  N  N       ?        ?       ?   12.659   0.285  -0.017  C16  6BI  49  
6BI  O5   O8   O   0  1  N  N  N       ?        ?       ?   11.177   2.070   0.419  O5   6BI  50  
6BI  CL1  CL1  CL  0  0  N  N  N       ?        ?       ?   13.915   1.544   0.279  CL1  6BI  51  
6BI  H6   H6   H   0  1  N  N  N       ?        ?       ?    5.456  -1.595   0.483  H6   6BI  52  
6BI  H19  H19  H   0  1  N  N  N       ?        ?       ?    5.448  -1.179  -1.248  H19  6BI  53  
6BI  H20  H20  H   0  1  N  N  N       ?        ?       ?    6.283   1.092  -0.707  H20  6BI  54  
6BI  H21  H21  H   0  1  N  N  N       ?        ?       ?    6.291   0.677   1.024  H21  6BI  55  
6BI  H22  H22  H   0  1  N  N  N       ?        ?       ?    7.912  -1.146   0.578  H22  6BI  56  
6BI  H23  H23  H   0  1  N  N  N       ?        ?       ?    7.904  -0.731  -1.153  H23  6BI  57  
6BI  H24  H24  H   0  1  N  N  N       ?        ?       ?    8.739   1.541  -0.611  H24  6BI  58  
6BI  H25  H25  H   0  1  N  N  N       ?        ?       ?    8.748   1.125   1.119  H25  6BI  59  
6BI  H26  H26  H   0  1  N  N  N       ?        ?       ?   10.279  -0.801  -0.266  H26  6BI  60  
6BI  H27  H27  H   0  1  N  N  N       ?        ?       ?   12.778  -0.524   0.703  H27  6BI  61  
6BI  H29  H29  H   0  1  N  N  N       ?        ?       ?   12.770  -0.108  -1.028  H29  6BI  62  
#   #
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
6BI  C17  N4   DOUB  Y  N   1  
6BI  C17  N5   SING  Y  N   2  
6BI  N4   C8   SING  Y  N   3  
6BI  C9   C10  SING  N  N   4  
6BI  C9   N2   SING  N  N   5  
6BI  N5   C6   DOUB  Y  N   6  
6BI  C8   N2   SING  N  N   7  
6BI  C8   C7   DOUB  Y  N   8  
6BI  C6   C7   SING  Y  N   9  
6BI  C6   N    SING  Y  N  10  
6BI  C7   N1   SING  Y  N  11  
6BI  O    C    SING  N  N  12  
6BI  N    C4   SING  N  N  13  
6BI  N    C5   SING  Y  N  14  
6BI  N1   C5   DOUB  Y  N  15  
6BI  C4   C    SING  N  N  16  
6BI  C4   O12  SING  N  N  17  
6BI  C    C1   SING  N  N  18  
6BI  O1   C1   SING  N  N  19  
6BI  C1   C2   SING  N  N  20  
6BI  O12  C2   SING  N  N  21  
6BI  C2   C3   SING  N  N  22  
6BI  C3   O2   SING  N  N  23  
6BI  O2   P    SING  N  N  24  
6BI  O4   P    DOUB  N  N  25  
6BI  P    O3   SING  N  N  26  
6BI  P    O11  SING  N  N  27  
6BI  C    H1   SING  N  N  28  
6BI  O    H2   SING  N  N  29  
6BI  C1   H3   SING  N  N  30  
6BI  C10  H4   SING  N  N  31  
6BI  C10  H5   SING  N  N  32  
6BI  C17  H7   SING  N  N  33  
6BI  C2   H8   SING  N  N  34  
6BI  C3   H9   SING  N  N  35  
6BI  C3   H10  SING  N  N  36  
6BI  C4   H11  SING  N  N  37  
6BI  C5   H12  SING  N  N  38  
6BI  C9   H13  SING  N  N  39  
6BI  C9   H14  SING  N  N  40  
6BI  N2   H15  SING  N  N  41  
6BI  O1   H16  SING  N  N  42  
6BI  O11  H17  SING  N  N  43  
6BI  O3   H18  SING  N  N  44  
6BI  C11  C10  SING  N  N  45  
6BI  C12  C11  SING  N  N  46  
6BI  C13  C12  SING  N  N  47  
6BI  C14  C13  SING  N  N  48  
6BI  N3   C14  SING  N  N  49  
6BI  C15  N3   SING  N  N  50  
6BI  C16  C15  SING  N  N  51  
6BI  O5   C15  DOUB  N  N  52  
6BI  CL1  C16  SING  N  N  53  
6BI  C11  H6   SING  N  N  54  
6BI  C11  H19  SING  N  N  55  
6BI  C12  H20  SING  N  N  56  
6BI  C12  H21  SING  N  N  57  
6BI  C13  H22  SING  N  N  58  
6BI  C13  H23  SING  N  N  59  
6BI  C14  H24  SING  N  N  60  
6BI  C14  H25  SING  N  N  61  
6BI  N3   H26  SING  N  N  62  
6BI  C16  H27  SING  N  N  63  
6BI  C16  H29  SING  N  N  64  
#   #
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
6BI  InChI             InChI                 1.03   "InChI=1S/C18H28ClN6O8P/c19-7-12(26)20-5-3-1-2-4-6-21-16-13-17(23-9-22-16)25(10-24-13)18-15(28)14(27)11(33-18)8-32-34(29,30)31/h9-11,14-15,18,27-28H,1-8H2,(H,20,26)(H,21,22,23)(H2,29,30,31)/t11-,14-,15-,18-/m1/s1"  
6BI  InChIKey          InChI                 1.03   QFONDZUXFQHEPG-XKLVTHTNSA-N  
6BI  SMILES_CANONICAL  CACTVS                3.385  "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NCCCCCCNC(=O)CCl)ncnc23"  
6BI  SMILES            CACTVS                3.385  "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(NCCCCCCNC(=O)CCl)ncnc23"  
6BI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NCCCCCCNC(=O)CCl"  
6BI  SMILES            "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)NCCCCCCNC(=O)CCl"  
#
_pdbx_chem_comp_identifier.comp_id          6BI
_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-[6-[6-(2-chloranylethanoylamino)hexylamino]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
6BI  "Create component"  2021-07-26  PDBE  
6BI  "Initial release"   2022-06-01  RCSB  
##
