data_TV8
#

_chem_comp.id                                   TV8
_chem_comp.name                                 "(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H17 N5 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-13
_chem_comp.pdbx_modified_date                   2021-11-19
_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                       295.294
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TV8
_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       7BIK
_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
TV8  C10  C1   C  0  1  N  N  N  -36.364   5.059   -6.824  -1.605   3.550  -0.737  C10  TV8   1  
TV8  C15  C2   C  0  1  Y  N  N  -33.191   1.203   -7.151   1.381   0.182   0.456  C15  TV8   2  
TV8  C17  C3   C  0  1  Y  N  N  -34.280  -0.820   -7.551   3.118   1.565   1.048  C17  TV8   3  
TV8  C21  C4   C  0  1  N  N  N  -30.848  -3.139   -6.641   6.038  -0.864  -0.547  C21  TV8   4  
TV8  C01  C5   C  0  1  N  N  R  -33.813   3.671   -7.370  -1.139   0.189   0.693  C01  TV8   5  
TV8  C03  C6   C  0  1  N  N  R  -33.482   5.095   -9.163  -3.390  -0.287   0.429  C03  TV8   6  
TV8  C04  C7   C  0  1  N  N  N  -32.294   5.515  -10.068  -4.369  -1.387   0.012  C04  TV8   7  
TV8  C06  C8   C  0  1  N  N  S  -33.673   6.020   -7.892  -3.033   0.613  -0.782  C06  TV8   8  
TV8  C08  C9   C  0  1  N  N  R  -33.904   5.237   -6.884  -1.654   1.182  -0.368  C08  TV8   9  
TV8  C12  C10  C  0  1  Y  N  N  -31.633   2.663   -6.587   0.323  -1.555  -0.397  C12  TV8  10  
TV8  C14  C11  C  0  1  Y  N  N  -32.060   0.520   -6.757   2.301  -0.711  -0.118  C14  TV8  11  
TV8  C19  C12  C  0  1  Y  N  N  -32.097  -0.918   -6.781   3.667  -0.382  -0.064  C19  TV8  12  
TV8  N11  N1   N  0  1  Y  N  N  -32.901   2.541   -7.054   0.142  -0.377   0.265  N11  TV8  13  
TV8  N13  N2   N  0  1  Y  N  N  -31.102   1.440   -6.400   1.590  -1.749  -0.621  N13  TV8  14  
TV8  N16  N3   N  0  1  Y  N  N  -34.304   0.512   -7.556   1.830   1.299   1.020  N16  TV8  15  
TV8  N18  N4   N  0  1  Y  N  N  -33.208  -1.533   -7.172   4.021   0.754   0.525  N18  TV8  16  
TV8  N20  N5   N  0  1  N  N  N  -30.918  -1.692   -6.380   4.619  -1.223  -0.612  N20  TV8  17  
TV8  O02  O1   O  0  1  N  N  N  -33.353   3.646   -8.623  -2.120  -0.855   0.812  O02  TV8  18  
TV8  O05  O2   O  0  1  N  N  N  -32.659   5.242  -11.415  -4.690  -2.193   1.148  O05  TV8  19  
TV8  O07  O3   O  0  1  N  N  N  -32.610   6.912   -7.622  -2.927  -0.161  -1.979  O07  TV8  20  
TV8  O09  O4   O  0  1  N  N  N  -35.162   5.591   -6.341  -1.800   2.486   0.197  O09  TV8  21  
TV8  H1   H1   H  0  1  N  N  N  -37.206   5.477   -6.253  -0.598   3.489  -1.151  H1   TV8  22  
TV8  H2   H2   H  0  1  N  N  N  -36.478   5.318   -7.887  -2.334   3.464  -1.543  H2   TV8  23  
TV8  H3   H3   H  0  1  N  N  N  -36.352   3.965   -6.712  -1.733   4.506  -0.231  H3   TV8  24  
TV8  H4   H4   H  0  1  N  N  N  -35.165  -1.351   -7.867   3.450   2.479   1.518  H4   TV8  25  
TV8  H5   H5   H  0  1  N  N  N  -29.891  -3.534   -6.268   6.197   0.084  -1.060  H5   TV8  26  
TV8  H6   H6   H  0  1  N  N  N  -31.678  -3.645   -6.127   6.340  -0.767   0.496  H6   TV8  27  
TV8  H7   H7   H  0  1  N  N  N  -30.922  -3.320   -7.723   6.632  -1.641  -1.027  H7   TV8  28  
TV8  H8   H8   H  0  1  N  N  N  -34.843   3.286   -7.344  -1.019   0.698   1.649  H8   TV8  29  
TV8  H9   H9   H  0  1  N  N  N  -34.403   5.155   -9.761  -3.805   0.310   1.241  H9   TV8  30  
TV8  H10  H10  H  0  1  N  N  N  -31.396   4.939   -9.799  -5.279  -0.933  -0.381  H10  TV8  31  
TV8  H11  H11  H  0  1  N  N  N  -32.091   6.589   -9.945  -3.911  -2.008  -0.757  H11  TV8  32  
TV8  H12  H12  H  0  1  N  N  N  -34.570   6.623   -8.096  -3.764   1.413  -0.901  H12  TV8  33  
TV8  H13  H13  H  0  1  N  N  N  -33.133   5.363   -6.109  -0.980   1.209  -1.224  H13  TV8  34  
TV8  H14  H14  H  0  1  N  N  N  -31.127   3.598   -6.395  -0.469  -2.228  -0.691  H14  TV8  35  
TV8  H15  H15  H  0  1  N  N  N  -30.134  -1.279   -6.843   4.348  -2.050  -1.040  H15  TV8  36  
TV8  H16  H16  H  0  1  N  N  N  -31.947   5.490  -11.993  -5.308  -2.912   0.957  H16  TV8  37  
TV8  H17  H17  H  0  1  N  N  N  -32.813   7.422   -6.847  -3.745  -0.611  -2.230  H17  TV8  38  
#   #
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
TV8  O05  C04  SING  N  N   1  
TV8  C04  C03  SING  N  N   2  
TV8  C03  O02  SING  N  N   3  
TV8  C03  C06  SING  N  N   4  
TV8  O02  C01  SING  N  N   5  
TV8  C06  O07  SING  N  N   6  
TV8  C06  C08  SING  N  N   7  
TV8  N16  C17  DOUB  Y  N   8  
TV8  N16  C15  SING  Y  N   9  
TV8  C17  N18  SING  Y  N  10  
TV8  C01  N11  SING  N  N  11  
TV8  C01  C08  SING  N  N  12  
TV8  N18  C19  DOUB  Y  N  13  
TV8  C15  N11  SING  Y  N  14  
TV8  C15  C14  DOUB  Y  N  15  
TV8  N11  C12  SING  Y  N  16  
TV8  C08  O09  SING  N  N  17  
TV8  C10  O09  SING  N  N  18  
TV8  C19  C14  SING  Y  N  19  
TV8  C19  N20  SING  N  N  20  
TV8  C14  N13  SING  Y  N  21  
TV8  C21  N20  SING  N  N  22  
TV8  C12  N13  DOUB  Y  N  23  
TV8  C10  H1   SING  N  N  24  
TV8  C10  H2   SING  N  N  25  
TV8  C10  H3   SING  N  N  26  
TV8  C17  H4   SING  N  N  27  
TV8  C21  H5   SING  N  N  28  
TV8  C21  H6   SING  N  N  29  
TV8  C21  H7   SING  N  N  30  
TV8  C01  H8   SING  N  N  31  
TV8  C03  H9   SING  N  N  32  
TV8  C04  H10  SING  N  N  33  
TV8  C04  H11  SING  N  N  34  
TV8  C06  H12  SING  N  N  35  
TV8  C08  H13  SING  N  N  36  
TV8  C12  H14  SING  N  N  37  
TV8  N20  H15  SING  N  N  38  
TV8  O05  H16  SING  N  N  39  
TV8  O07  H17  SING  N  N  40  
#   #
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
TV8  InChI             InChI                 1.03   "InChI=1S/C12H17N5O4/c1-13-10-7-11(15-4-14-10)17(5-16-7)12-9(20-2)8(19)6(3-18)21-12/h4-6,8-9,12,18-19H,3H2,1-2H3,(H,13,14,15)/t6-,8+,9-,12-/m1/s1"  
TV8  InChIKey          InChI                 1.03   GRYSXUXXBDSYRT-IQEPQDSISA-N  
TV8  SMILES_CANONICAL  CACTVS                3.385  "CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H](O)[C@H]3OC"  
TV8  SMILES            CACTVS                3.385  "CNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3OC"  
TV8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)OC"  
TV8  SMILES            "OpenEye OEToolkits"  2.0.7  "CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)OC"  
#
_pdbx_chem_comp_identifier.comp_id          TV8
_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})-2-(hydroxymethyl)-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TV8  "Create component"  2021-01-13  PDBE  
TV8  "Initial release"   2021-11-24  RCSB  
##
