data_3AT
#

_chem_comp.id                                   3AT
_chem_comp.name                                 "3'-DEOXYADENOSINE-5'-TRIPHOSPHATE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H16 N5 O12 P3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "CORDYCEPIN TRIPHOSPHATE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2000-06-21
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       491.182
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    3AT
_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       1F5A
_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.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
3AT  PG      PG    P  0  1  N  N  N  31.233  39.835  -18.520   5.709  -2.330  -0.574  PG      3AT   1  
3AT  O1G     O1G   O  0  1  N  N  N  32.622  39.418  -18.354   5.547  -2.923   0.772  O1G     3AT   2  
3AT  O2G     O2G   O  0  1  N  N  N  30.488  39.130  -19.551   7.248  -1.914  -0.796  O2G     3AT   3  
3AT  O3G     O3G   O  0  1  N  N  N  30.535  39.878  -17.195   5.278  -3.407  -1.690  O3G     3AT   4  
3AT  PB      PB    P  0  1  N  N  R  30.786  41.838  -20.580   4.481   0.236   0.257  PB      3AT   5  
3AT  O1B     O1B   O  0  1  N  N  N  31.703  41.409  -21.688   4.382  -0.224   1.661  O1B     3AT   6  
3AT  O2B     O2B   O  0  1  N  N  N  29.854  42.941  -20.506   5.678   1.304   0.126  O2B     3AT   7  
3AT  O3B     O3B   O  0  1  N  N  N  31.290  41.332  -19.107   4.777  -1.024  -0.701  O3B     3AT   8  
3AT  PA      PA    P  0  1  N  N  S  33.278  43.323  -19.550   2.105   1.989   0.519  PA      3AT   9  
3AT  O1A     O1A   O  0  1  N  N  N  32.829  43.775  -18.234   1.991   1.681   1.962  O1A     3AT  10  
3AT  O2A     O2A   O  0  1  N  N  N  34.346  42.279  -19.614   2.693   3.476   0.333  O2A     3AT  11  
3AT  O3A     O3A   O  0  1  N  N  N  31.964  42.907  -20.433   3.094   0.928  -0.179  O3A     3AT  12  
3AT  "O5'"   O5*   O  0  1  N  N  N  33.683  44.588  -20.394   0.650   1.897  -0.165  "O5'"   3AT  13  
3AT  "C5'"   C5*   C  0  1  N  N  N  32.769  45.678  -20.680  -0.478   2.639   0.303  "C5'"   3AT  14  
3AT  "C4'"   C4*   C  0  1  N  N  S  32.782  46.065  -22.150  -1.695   2.320  -0.568  "C4'"   3AT  15  
3AT  "O4'"   O4*   O  0  1  N  N  N  34.162  46.266  -22.543  -2.097   0.944  -0.395  "O4'"   3AT  16  
3AT  "C3'"   C3*   C  0  1  N  N  N  32.189  45.028  -23.101  -2.933   3.121  -0.091  "C3'"   3AT  17  
3AT  "C2'"   C2*   C  0  1  N  N  R  33.411  44.504  -23.791  -4.103   2.245  -0.602  "C2'"   3AT  18  
3AT  "O2'"   O2*   O  0  1  N  N  N  33.174  44.082  -25.121  -4.604   2.753  -1.840  "O2'"   3AT  19  
3AT  "C1'"   C1*   C  0  1  N  N  R  34.419  45.650  -23.791  -3.472   0.854  -0.805  "C1'"   3AT  20  
3AT  N9      N9    N  0  1  Y  N  N  35.826  45.171  -23.812  -4.173  -0.136   0.016  N9      3AT  21  
3AT  C8      C8    C  0  1  Y  N  N  36.500  44.385  -22.897  -3.816  -0.546   1.266  C8      3AT  22  
3AT  N7      N7    N  0  1  Y  N  N  37.738  44.126  -23.199  -4.661  -1.435   1.701  N7      3AT  23  
3AT  C5      C5    C  0  1  Y  N  N  37.900  44.788  -24.401  -5.611  -1.651   0.760  C5      3AT  24  
3AT  C6      C6    C  0  1  Y  N  N  39.007  44.922  -25.293  -6.746  -2.476   0.673  C6      3AT  25  
3AT  N6      N6    N  0  1  N  N  N  40.172  44.348  -25.039  -7.093  -3.315   1.718  N6      3AT  26  
3AT  N1      N1    N  0  1  Y  N  N  38.849  45.658  -26.422  -7.478  -2.432  -0.435  N1      3AT  27  
3AT  C2      C2    C  0  1  Y  N  N  37.664  46.235  -26.674  -7.154  -1.634  -1.436  C2      3AT  28  
3AT  N3      N3    N  0  1  Y  N  N  36.541  46.189  -25.928  -6.102  -0.845  -1.400  N3      3AT  29  
3AT  C4      C4    C  0  1  Y  N  N  36.737  45.434  -24.785  -5.313  -0.816  -0.329  C4      3AT  30  
3AT  HOG2    2HOG  H  0  0  N  N  N  29.584  39.401  -19.659   7.428  -1.518  -1.660  HOG2    3AT  31  
3AT  HOG3    3HOG  H  0  0  N  N  N  29.631  40.149  -17.303   5.798  -4.222  -1.673  HOG3    3AT  32  
3AT  HOB2    2HOB  H  0  0  N  N  N  29.273  43.212  -19.804   5.801   1.649  -0.769  HOB2    3AT  33  
3AT  HOA2    2HOA  H  0  0  N  N  N  34.637  41.985  -20.469   2.795   3.746  -0.590  HOA2    3AT  34  
3AT  "H5'1"  1H5*  H  0  0  N  N  N  31.736  45.440  -20.334  -0.689   2.365   1.337  "H5'1"  3AT  35  
3AT  "H5'2"  2H5*  H  0  0  N  N  N  32.974  46.559  -20.028  -0.261   3.705   0.247  "H5'2"  3AT  36  
3AT  "H4'"   H4*   H  0  1  N  N  N  32.145  46.976  -22.233  -1.480   2.528  -1.616  "H4'"   3AT  37  
3AT  "H3'1"  1H3*  H  0  0  N  N  N  31.551  44.252  -22.616  -2.951   3.199   0.996  "H3'1"  3AT  38  
3AT  "H3'2"  2H3*  H  0  0  N  N  N  31.391  45.410  -23.779  -2.957   4.109  -0.551  "H3'2"  3AT  39  
3AT  "H2'1"  1H2*  H  0  0  N  N  N  33.775  43.599  -23.250  -4.899   2.201   0.142  "H2'1"  3AT  40  
3AT  "HO2'"  HO2*  H  0  0  N  N  N  33.949  43.749  -25.558  -4.961   3.650  -1.781  "HO2'"  3AT  41  
3AT  "H1'"   H1*   H  0  1  N  N  N  34.311  46.307  -24.685  -3.527   0.572  -1.857  "H1'"   3AT  42  
3AT  H8      H8    H  0  1  N  N  N  36.068  43.981  -21.965  -2.958  -0.186   1.814  H8      3AT  43  
3AT  HN61    1HN6  H  0  0  N  N  N  40.962  44.443  -25.676  -6.551  -3.339   2.522  HN61    3AT  44  
3AT  HN62    2HN6  H  0  0  N  N  N  40.006  43.352  -24.891  -7.878  -3.880   1.646  HN62    3AT  45  
3AT  H2      H2    H  0  1  N  N  N  37.606  46.818  -27.608  -7.777  -1.629  -2.319  H2      3AT  46  
#   #
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
3AT  PG     O1G     DOUB  N  N   1  
3AT  PG     O2G     SING  N  N   2  
3AT  PG     O3G     SING  N  N   3  
3AT  PG     O3B     SING  N  N   4  
3AT  O2G    HOG2    SING  N  N   5  
3AT  O3G    HOG3    SING  N  N   6  
3AT  PB     O1B     DOUB  N  N   7  
3AT  PB     O2B     SING  N  N   8  
3AT  PB     O3B     SING  N  N   9  
3AT  PB     O3A     SING  N  N  10  
3AT  O2B    HOB2    SING  N  N  11  
3AT  PA     O1A     DOUB  N  N  12  
3AT  PA     O2A     SING  N  N  13  
3AT  PA     O3A     SING  N  N  14  
3AT  PA     "O5'"   SING  N  N  15  
3AT  O2A    HOA2    SING  N  N  16  
3AT  "O5'"  "C5'"   SING  N  N  17  
3AT  "C5'"  "C4'"   SING  N  N  18  
3AT  "C5'"  "H5'1"  SING  N  N  19  
3AT  "C5'"  "H5'2"  SING  N  N  20  
3AT  "C4'"  "O4'"   SING  N  N  21  
3AT  "C4'"  "C3'"   SING  N  N  22  
3AT  "C4'"  "H4'"   SING  N  N  23  
3AT  "O4'"  "C1'"   SING  N  N  24  
3AT  "C3'"  "C2'"   SING  N  N  25  
3AT  "C3'"  "H3'1"  SING  N  N  26  
3AT  "C3'"  "H3'2"  SING  N  N  27  
3AT  "C2'"  "O2'"   SING  N  N  28  
3AT  "C2'"  "C1'"   SING  N  N  29  
3AT  "C2'"  "H2'1"  SING  N  N  30  
3AT  "O2'"  "HO2'"  SING  N  N  31  
3AT  "C1'"  N9      SING  N  N  32  
3AT  "C1'"  "H1'"   SING  N  N  33  
3AT  N9     C8      SING  Y  N  34  
3AT  N9     C4      SING  Y  N  35  
3AT  C8     N7      DOUB  Y  N  36  
3AT  C8     H8      SING  N  N  37  
3AT  N7     C5      SING  Y  N  38  
3AT  C5     C6      SING  Y  N  39  
3AT  C5     C4      DOUB  Y  N  40  
3AT  C6     N6      SING  N  N  41  
3AT  C6     N1      DOUB  Y  N  42  
3AT  N6     HN61    SING  N  N  43  
3AT  N6     HN62    SING  N  N  44  
3AT  N1     C2      SING  Y  N  45  
3AT  C2     N3      DOUB  Y  N  46  
3AT  C2     H2      SING  N  N  47  
3AT  N3     C4      SING  Y  N  48  
#   #
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
3AT  SMILES            ACDLabs               10.04  "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3"  
3AT  InChI             InChI                 1.03   "InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1"  
3AT  InChIKey          InChI                 1.03   NLIHPCYXRYQPSD-BAJZRUMYSA-N  
3AT  SMILES_CANONICAL  CACTVS                3.385  "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[C@H]3O"  
3AT  SMILES            CACTVS                3.385  "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]3O"  
3AT  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.5  "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N"  
3AT  SMILES            "OpenEye OEToolkits"  1.7.5  "c1nc(c2c(n1)n(cn2)C3C(CC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)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
3AT  "SYSTEMATIC NAME"  ACDLabs               10.04  "3'-deoxyadenosine 5'-(tetrahydrogen triphosphate)"  
3AT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-oxolan-2-yl]methoxy-hydroxy-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
3AT  "Create component"    2000-06-21  RCSB  
3AT  "Modify descriptor"   2011-06-04  RCSB  
3AT  "Modify descriptor"   2012-01-05  RCSB  
3AT  "Modify coordinates"  2012-01-05  RCSB  
3AT  "Modify synonyms"     2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     3AT
_pdbx_chem_comp_synonyms.name        "CORDYCEPIN TRIPHOSPHATE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
