data_JSQ
#

_chem_comp.id                                   JSQ
_chem_comp.name                                 2-fluoro-ATP
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H15 F N5 O13 P3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-25
_chem_comp.pdbx_modified_date                   2019-09-06
_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                       525.171
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JSQ
_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       6R5E
_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
JSQ  N3      N1   N  0  1  Y  N  N  25.191   2.918  36.591  -6.109   0.514   1.004  N3      JSQ   1  
JSQ  C2      C1   C  0  1  Y  N  N  25.200   2.810  37.899  -7.224   1.217   1.046  C2      JSQ   2  
JSQ  C5      C2   C  0  1  Y  N  N  24.746   5.216  36.840  -5.314   1.933  -0.702  C5      JSQ   3  
JSQ  C4      C3   C  0  1  Y  N  N  24.969   4.096  36.033  -5.138   0.834   0.154  C4      JSQ   4  
JSQ  C6      C4   C  0  1  Y  N  N  24.768   5.042  38.225  -6.518   2.652  -0.621  C6      JSQ   5  
JSQ  F2      F1   F  0  1  N  N  N  25.431   1.586  38.448  -8.186   0.859   1.923  F2      JSQ   6  
JSQ  "C1'"   C5   C  0  1  N  N  R  25.055   3.753  33.545  -3.264  -0.831   0.506  "C1'"   JSQ   7  
JSQ  "C2'"   C6   C  0  1  N  N  R  23.666   3.717  32.882  -3.673  -2.142  -0.213  "C2'"   JSQ   8  
JSQ  "C3'"   C7   C  0  1  N  N  S  23.825   4.707  31.713  -2.494  -3.084   0.134  "C3'"   JSQ   9  
JSQ  "C4'"   C8   C  0  1  N  N  R  25.327   4.619  31.387  -1.345  -2.128   0.511  "C4'"   JSQ  10  
JSQ  "C5'"   C9   C  0  1  N  N  N  25.789   5.938  30.760  -0.145  -2.371  -0.406  "C5'"   JSQ  11  
JSQ  C8      C10  C  0  1  Y  N  N  24.636   5.882  34.795  -3.357   1.096  -1.120  C8      JSQ  12  
JSQ  N1      N2   N  0  1  Y  N  N  24.996   3.830  38.708  -7.433   2.259   0.259  N1      JSQ  13  
JSQ  N6      N3   N  0  1  N  N  N  24.550   6.121  39.057  -6.747   3.744  -1.440  N6      JSQ  14  
JSQ  N7      N4   N  0  1  Y  N  N  24.549   6.277  36.027  -4.191   2.038  -1.453  N7      JSQ  15  
JSQ  N9      N5   N  0  1  Y  N  N  24.900   4.548  34.754  -3.896   0.326  -0.132  N9      JSQ  16  
JSQ  O1A     O1   O  0  1  N  N  N  24.926   9.436  31.795   3.067  -3.015  -0.559  O1A     JSQ  17  
JSQ  O1B     O2   O  0  1  N  N  N  24.201   7.680  28.038   5.547  -0.615  -1.251  O1B     JSQ  18  
JSQ  O1G     O3   O  0  1  N  N  N  22.007  10.485  26.579   7.893   0.688   0.242  O1G     JSQ  19  
JSQ  "O2'"   O4   O  0  1  N  N  N  23.361   2.401  32.424  -4.902  -2.649   0.310  "O2'"   JSQ  20  
JSQ  O2A     O5   O  0  1  N  N  N  25.751   8.564  29.615   2.198  -1.261  -2.152  O2A     JSQ  21  
JSQ  O2B     O6   O  0  1  N  N  N  22.259   6.430  28.914   4.245   1.531  -1.518  O2B     JSQ  22  
JSQ  O2G     O7   O  0  1  N  N  N  21.937  11.269  28.927   6.977   3.029   0.472  O2G     JSQ  23  
JSQ  "O3'"   O8   O  0  1  N  N  N  23.035   4.293  30.604  -2.833  -3.923   1.241  "O3'"   JSQ  24  
JSQ  O3A     O9   O  0  1  N  N  N  23.373   7.975  30.505   3.333  -0.450  -0.049  O3A     JSQ  25  
JSQ  O3B     O10  O  0  1  N  N  N  21.900   8.802  28.457   5.431   0.921   0.748  O3B     JSQ  26  
JSQ  O3G     O11  O  0  1  N  N  N  23.994  10.255  28.047   7.258   1.458   2.561  O3G     JSQ  27  
JSQ  "O4'"   O12  O  0  1  N  N  N  25.980   4.405  32.655  -1.831  -0.785   0.340  "O4'"   JSQ  28  
JSQ  "O5'"   O13  O  0  1  N  N  N  25.521   7.004  31.668   0.953  -1.564   0.023  "O5'"   JSQ  29  
JSQ  PA      P1   P  0  1  N  N  N  24.923   8.265  30.852   2.384  -1.566  -0.715  PA      JSQ  30  
JSQ  PB      P2   P  0  1  N  N  N  22.998   7.731  28.956   4.658   0.326  -0.533  PB      JSQ  31  
JSQ  PG      P3   P  0  1  N  N  N  22.490  10.225  27.988   6.911   1.506   0.989  PG      JSQ  32  
JSQ  "H1'"   H1   H  0  1  N  N  N  25.382   2.730  33.783  -3.526  -0.876   1.563  "H1'"   JSQ  33  
JSQ  "H2'"   H2   H  0  1  N  N  N  22.905   4.087  33.585  -3.744  -1.989  -1.290  "H2'"   JSQ  34  
JSQ  "H3'"   H3   H  0  1  N  N  N  23.568   5.725  32.042  -2.220  -3.688  -0.731  "H3'"   JSQ  35  
JSQ  "H4'"   H4   H  0  1  N  N  N  25.513   3.785  30.694  -1.058  -2.286   1.551  "H4'"   JSQ  36  
JSQ  "H5'2"  H5   H  0  0  N  N  N  26.869   5.891  30.556   0.138  -3.423  -0.364  "H5'2"  JSQ  37  
JSQ  "H5'1"  H6   H  0  0  N  N  N  25.245   6.109  29.819  -0.411  -2.107  -1.430  "H5'1"  JSQ  38  
JSQ  H8      H7   H  0  1  N  N  N  24.517   6.518  33.930  -2.383   0.946  -1.562  H8      JSQ  39  
JSQ  HN62    H8   H  0  0  N  N  N  24.596   5.822  40.010  -6.072   4.021  -2.078  HN62    JSQ  40  
JSQ  HN61    H9   H  0  0  N  N  N  25.249   6.816  38.891  -7.583   4.232  -1.375  HN61    JSQ  41  
JSQ  H1      H10  H  0  1  N  N  N  25.450  10.138  31.427   3.220  -3.281   0.359  H1      JSQ  42  
JSQ  "HO2'"  H11  H  0  0  N  N  N  23.270   1.819  33.169  -5.200  -3.468  -0.108  "HO2'"  JSQ  43  
JSQ  H2      H12  H  0  1  N  N  N  22.698   5.835  28.317   3.662   2.187  -1.113  H2      JSQ  44  
JSQ  H3      H13  H  0  1  N  N  N  21.396  11.879  28.440   6.359   3.624   0.919  H3      JSQ  45  
JSQ  "HO3'"  H14  H  0  0  N  N  N  22.114   4.356  30.829  -3.588  -4.504   1.076  "HO3'"  JSQ  46  
JSQ  H4      H15  H  0  1  N  N  N  24.342  10.433  27.181   8.137   1.796   2.780  H4      JSQ  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
JSQ  O1G    PG      DOUB  N  N   1  
JSQ  PG     O3G     SING  N  N   2  
JSQ  PG     O3B     SING  N  N   3  
JSQ  PG     O2G     SING  N  N   4  
JSQ  O1B    PB      DOUB  N  N   5  
JSQ  O3B    PB      SING  N  N   6  
JSQ  O2B    PB      SING  N  N   7  
JSQ  PB     O3A     SING  N  N   8  
JSQ  O2A    PA      DOUB  N  N   9  
JSQ  O3A    PA      SING  N  N  10  
JSQ  "O3'"  "C3'"   SING  N  N  11  
JSQ  "C5'"  "C4'"   SING  N  N  12  
JSQ  "C5'"  "O5'"   SING  N  N  13  
JSQ  PA     "O5'"   SING  N  N  14  
JSQ  PA     O1A     SING  N  N  15  
JSQ  "C4'"  "C3'"   SING  N  N  16  
JSQ  "C4'"  "O4'"   SING  N  N  17  
JSQ  "C3'"  "C2'"   SING  N  N  18  
JSQ  "O2'"  "C2'"   SING  N  N  19  
JSQ  "O4'"  "C1'"   SING  N  N  20  
JSQ  "C2'"  "C1'"   SING  N  N  21  
JSQ  "C1'"  N9      SING  N  N  22  
JSQ  N9     C8      SING  Y  N  23  
JSQ  N9     C4      SING  Y  N  24  
JSQ  C8     N7      DOUB  Y  N  25  
JSQ  N7     C5      SING  Y  N  26  
JSQ  C4     N3      DOUB  Y  N  27  
JSQ  C4     C5      SING  Y  N  28  
JSQ  N3     C2      SING  Y  N  29  
JSQ  C5     C6      DOUB  Y  N  30  
JSQ  C2     F2      SING  N  N  31  
JSQ  C2     N1      DOUB  Y  N  32  
JSQ  C6     N1      SING  Y  N  33  
JSQ  C6     N6      SING  N  N  34  
JSQ  "C1'"  "H1'"   SING  N  N  35  
JSQ  "C2'"  "H2'"   SING  N  N  36  
JSQ  "C3'"  "H3'"   SING  N  N  37  
JSQ  "C4'"  "H4'"   SING  N  N  38  
JSQ  "C5'"  "H5'2"  SING  N  N  39  
JSQ  "C5'"  "H5'1"  SING  N  N  40  
JSQ  C8     H8      SING  N  N  41  
JSQ  N6     HN62    SING  N  N  42  
JSQ  N6     HN61    SING  N  N  43  
JSQ  O1A    H1      SING  N  N  44  
JSQ  "O2'"  "HO2'"  SING  N  N  45  
JSQ  O2B    H2      SING  N  N  46  
JSQ  O2G    H3      SING  N  N  47  
JSQ  "O3'"  "HO3'"  SING  N  N  48  
JSQ  O3G    H4      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
JSQ  InChI             InChI                 1.03   "InChI=1S/C10H15FN5O13P3/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1"  
JSQ  InChIKey          InChI                 1.03   PIOKUWLZUXUBCO-UUOKFMHZSA-N  
JSQ  SMILES_CANONICAL  CACTVS                3.385  "Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O"  
JSQ  SMILES            CACTVS                3.385  "Nc1nc(F)nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O"  
JSQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)F)N"  
JSQ  SMILES            "OpenEye OEToolkits"  2.0.7  "c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)F)N"  
#
_pdbx_chem_comp_identifier.comp_id          JSQ
_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-azanyl-2-fluoranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-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
JSQ  "Create component"  2019-03-25  RCSB  
JSQ  "Initial release"   2019-09-11  RCSB  
##
