data_B7P
#

_chem_comp.id                                   B7P
_chem_comp.name                                 "2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate)"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H14 F N2 O14 P3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        5-FdUTP
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-08-03
_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                       486.132
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    B7P
_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       5WNY
_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
B7P  C22  C1   C  0  1  N  N  N   7.332   7.043  11.644   4.484  -0.837  -0.777  C22  B7P   1  
B7P  C28  C2   C  0  1  N  N  N   7.666   7.865   9.420   5.523  -1.003   1.335  C28  B7P   2  
B7P  O01  O1   O  0  1  N  N  N   3.573   4.286  10.786   3.534   4.010   1.267  O01  B7P   3  
B7P  C02  C3   C  0  1  N  N  S   4.474   5.321  11.069   3.296   3.051   0.235  C02  B7P   4  
B7P  C03  C4   C  0  1  N  N  N   4.984   5.911   9.738   4.496   2.081   0.109  C03  B7P   5  
B7P  C04  C5   C  0  1  N  N  R   5.381   7.354  10.096   4.014   0.859   0.932  C04  B7P   6  
B7P  O05  O2   O  0  1  N  N  N   4.622   7.657  11.256   2.602   0.789   0.635  O05  B7P   7  
B7P  C06  C6   C  0  1  N  N  R   3.766   6.541  11.678   2.111   2.139   0.609  C06  B7P   8  
B7P  C07  C7   C  0  1  N  N  N   3.632   6.417  13.171   1.003   2.270  -0.438  C07  B7P   9  
B7P  O08  O3   O  0  1  N  N  N   4.924   6.122  13.737  -0.136   1.512  -0.023  O08  B7P  10  
B7P  P09  P1   P  0  1  N  N  N   5.113   4.905  14.848  -1.491   1.423  -0.887  P09  B7P  11  
B7P  O10  O4   O  0  1  N  N  N   6.448   5.223  15.444  -1.994   2.788  -1.160  O10  B7P  12  
B7P  O11  O5   O  0  1  N  N  N   3.941   5.059  15.764  -1.191   0.673  -2.280  O11  B7P  13  
B7P  O12  O6   O  0  1  N  N  N   5.062   3.629  13.983  -2.601   0.598  -0.062  O12  B7P  14  
B7P  P13  P2   P  0  1  N  N  N   3.997   2.273  13.894  -4.194   0.416  -0.204  P13  B7P  15  
B7P  O14  O7   O  0  1  N  N  N   2.677   2.914  14.212  -4.934   1.750   0.312  O14  B7P  16  
B7P  O15  O8   O  0  1  N  N  N   4.326   1.925  12.477  -4.539   0.177  -1.623  O15  B7P  17  
B7P  O16  O9   O  0  1  N  N  N   4.354   1.076  14.831  -4.672  -0.839   0.684  O16  B7P  18  
B7P  P17  P3   P  0  1  N  N  N   4.104   0.822  16.405  -5.977  -1.782   0.677  P17  B7P  19  
B7P  O18  O10  O  0  1  N  N  N   5.495   0.501  16.927  -7.222  -0.979   1.306  O18  B7P  20  
B7P  O19  O11  O  0  1  N  N  N   3.150  -0.348  16.415  -6.295  -2.173  -0.715  O19  B7P  21  
B7P  O20  O12  O  0  1  N  N  N   3.532   2.077  17.054  -5.691  -3.101   1.554  O20  B7P  22  
B7P  N21  N1   N  0  1  N  N  N   6.810   7.451  10.428   4.695  -0.361   0.491  N21  B7P  23  
B7P  C23  C8   C  0  1  N  N  N   8.629   7.100  11.909   5.112  -1.961  -1.182  C23  B7P  24  
B7P  F24  F1   F  0  1  N  N  N   9.128   6.721  13.076   4.912  -2.447  -2.426  F24  B7P  25  
B7P  C25  C9   C  0  1  N  N  N   9.604   7.542  10.936   5.985  -2.624  -0.283  C25  B7P  26  
B7P  O26  O13  O  0  1  N  N  N  10.813   7.603  11.111   6.564  -3.640  -0.626  O26  B7P  27  
B7P  N27  N2   N  0  1  N  N  N   9.010   7.907   9.709   6.170  -2.120   0.954  N27  B7P  28  
B7P  O29  O14  O  0  1  N  N  N   7.303   8.188   8.294   5.700  -0.561   2.454  O29  B7P  29  
B7P  H1   H1   H  0  1  N  N  N   6.660   6.666  12.401   3.814  -0.318  -1.447  H1   B7P  30  
B7P  H2   H2   H  0  1  N  N  N   3.252   3.914  11.599   4.269   4.610   1.084  H2   B7P  31  
B7P  H3   H3   H  0  1  N  N  N   5.315   4.999  11.701   3.106   3.552  -0.714  H3   B7P  32  
B7P  H4   H4   H  0  1  N  N  N   4.190   5.902   8.977   4.666   1.806  -0.932  H4   B7P  33  
B7P  H5   H5   H  0  1  N  N  N   5.853   5.347   9.368   5.394   2.515   0.547  H5   B7P  34  
B7P  H6   H6   H  0  1  N  N  N   5.129   8.026   9.263   4.176   1.025   1.997  H6   B7P  35  
B7P  H7   H7   H  0  1  N  N  N   2.768   6.640  11.226   1.729   2.413   1.592  H7   B7P  36  
B7P  H8   H8   H  0  1  N  N  N   3.255   7.363  13.587   0.723   3.318  -0.542  H8   B7P  37  
B7P  H9   H9   H  0  1  N  N  N   2.930   5.605  13.412   1.361   1.892  -1.395  H9   B7P  38  
B7P  H10  H10  H  0  1  N  N  N   4.242   5.347  16.618  -0.858  -0.229  -2.178  H10  B7P  39  
B7P  H11  H11  H  0  1  N  N  N   2.178   3.027  13.411  -4.752   1.969   1.236  H11  B7P  40  
B7P  H12  H12  H  0  1  N  N  N   5.535  -0.413  17.182  -7.084  -0.690   2.219  H12  B7P  41  
B7P  H13  H13  H  0  1  N  N  N   2.650   1.902  17.361  -6.437  -3.716   1.594  H13  B7P  42  
B7P  H14  H14  H  0  1  N  N  N   9.621   8.225   8.984   6.763  -2.571   1.575  H14  B7P  43  
#   #
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
B7P  O29  C28  DOUB  N  N   1  
B7P  C28  N27  SING  N  N   2  
B7P  C28  N21  SING  N  N   3  
B7P  N27  C25  SING  N  N   4  
B7P  C03  C04  SING  N  N   5  
B7P  C03  C02  SING  N  N   6  
B7P  C04  N21  SING  N  N   7  
B7P  C04  O05  SING  N  N   8  
B7P  N21  C22  SING  N  N   9  
B7P  O01  C02  SING  N  N  10  
B7P  C25  O26  DOUB  N  N  11  
B7P  C25  C23  SING  N  N  12  
B7P  C02  C06  SING  N  N  13  
B7P  O05  C06  SING  N  N  14  
B7P  C22  C23  DOUB  N  N  15  
B7P  C06  C07  SING  N  N  16  
B7P  C23  F24  SING  N  N  17  
B7P  O15  P13  DOUB  N  N  18  
B7P  C07  O08  SING  N  N  19  
B7P  O08  P09  SING  N  N  20  
B7P  P13  O12  SING  N  N  21  
B7P  P13  O14  SING  N  N  22  
B7P  P13  O16  SING  N  N  23  
B7P  O12  P09  SING  N  N  24  
B7P  O16  P17  SING  N  N  25  
B7P  P09  O10  DOUB  N  N  26  
B7P  P09  O11  SING  N  N  27  
B7P  P17  O19  DOUB  N  N  28  
B7P  P17  O18  SING  N  N  29  
B7P  P17  O20  SING  N  N  30  
B7P  C22  H1   SING  N  N  31  
B7P  O01  H2   SING  N  N  32  
B7P  C02  H3   SING  N  N  33  
B7P  C03  H4   SING  N  N  34  
B7P  C03  H5   SING  N  N  35  
B7P  C04  H6   SING  N  N  36  
B7P  C06  H7   SING  N  N  37  
B7P  C07  H8   SING  N  N  38  
B7P  C07  H9   SING  N  N  39  
B7P  O11  H10  SING  N  N  40  
B7P  O14  H11  SING  N  N  41  
B7P  O18  H12  SING  N  N  42  
B7P  O20  H13  SING  N  N  43  
B7P  N27  H14  SING  N  N  44  
#   #
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
B7P  SMILES            ACDLabs               12.01  "C1=C(F)C(=O)NC(N1C2CC(O)C(O2)COP(=O)(O)OP(O)(OP(=O)(O)O)=O)=O"  
B7P  InChI             InChI                 1.03   "InChI=1S/C9H14FN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1"  
B7P  InChIKey          InChI                 1.03   YQOCUTDPKPPQGA-RRKCRQDMSA-N  
B7P  SMILES_CANONICAL  CACTVS                3.385  "O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(F)C(=O)NC2=O"  
B7P  SMILES            CACTVS                3.385  "O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(F)C(=O)NC2=O"  
B7P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O"  
B7P  SMILES            "OpenEye OEToolkits"  2.0.6  "C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O"  
#   #
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
B7P  "SYSTEMATIC NAME"  ACDLabs               12.01  "2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate)"  
B7P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "[[(2~{R},3~{S},5~{R})-5-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-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
B7P  "Create component"  2017-08-03  RCSB  
B7P  "Initial release"   2017-09-13  RCSB  
B7P  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     B7P
_pdbx_chem_comp_synonyms.name        5-FdUTP
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
