data_50T
# 
_chem_comp.id                                    50T 
_chem_comp.name                                  "ADENOSINE-5'-PHOSPHOVANADATE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H17 N5 O11 P V" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-04 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        465.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     50T 
_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        4BRE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
50T C2     C2     C 0 1 Y N N 60.408 -7.832 10.406 -7.105 -0.241 -0.999 C2     50T 1  
50T C4     C4     C 0 1 Y N N 61.350 -5.834 9.525  -4.917 -0.463 -0.332 C4     50T 2  
50T C5     C5     C 0 1 Y N N 62.034 -6.554 8.577  -5.219 -1.728 0.199  C5     50T 3  
50T C6     C6     C 0 1 Y N N 61.879 -8.028 8.598  -6.539 -2.197 0.087  C6     50T 4  
50T C8     C8     C 0 1 Y N N 62.514 -4.441 8.264  -3.112 -1.362 0.562  C8     50T 5  
50T N1     N1     N 0 1 Y N N 61.044 -8.602 9.503  -7.436 -1.424 -0.515 N1     50T 6  
50T O3B    O3B    O 0 1 N N N 60.003 6.825  10.890 7.131  -1.398 0.198  O3B    50T 7  
50T "O2'"  "O2'"  O 0 1 N N N 63.002 -3.453 11.787 -4.098 2.835  0.380  "O2'"  50T 8  
50T O2B    O2B    O 0 1 N N N 62.585 5.896  10.700 5.708  -1.622 -1.969 O2B    50T 9  
50T "O3'"  "O3'"  O 0 1 N N N 60.959 -1.621 12.391 -1.904 4.000  -0.391 "O3'"  50T 10 
50T "C3'"  "C3'"  C 0 1 N N S 61.744 -1.447 11.154 -1.645 2.848  0.414  "C3'"  50T 11 
50T "C4'"  "C4'"  C 0 1 N N R 60.706 -1.203 10.039 -0.698 1.879  -0.319 "C4'"  50T 12 
50T "C5'"  "C5'"  C 0 1 N N N 61.270 -0.181 9.069  0.579  1.679  0.500  "C5'"  50T 13 
50T "O5'"  "O5'"  O 0 1 N N N 61.351 1.090  9.713  1.498  0.873  -0.240 "O5'"  50T 14 
50T PA     PA     P 0 1 N N N 62.264 2.335  9.394  2.950  0.461  0.320  PA     50T 15 
50T O1A    O1A    O 0 1 N N N 63.670 1.815  9.284  3.698  1.681  0.697  O1A    50T 16 
50T O2A    O2A    O 0 1 N N N 61.700 2.931  8.029  2.779  -0.484 1.612  O2A    50T 17 
50T O3A    O3A    O 0 1 N N N 61.908 3.410  10.563 3.760  -0.333 -0.823 O3A    50T 18 
50T O1B    O1B    O 0 1 N N N 60.517 4.650  12.526 4.718  -1.865 1.051  O1B    50T 19 
50T O4B    O4B    O 0 1 N N N 59.844 4.452  9.477  5.911  0.890  -0.019 O4B    50T 20 
50T "C2'"  "C2'"  C 0 1 N N R 62.387 -2.708 10.688 -2.942 2.029  0.620  "C2'"  50T 21 
50T "O4'"  "O4'"  O 0 1 N N N 60.567 -2.440 9.316  -1.391 0.627  -0.457 "O4'"  50T 22 
50T N9     N9     N 0 1 Y N N 61.647 -4.558 9.306  -3.582 -0.260 -0.088 N9     50T 23 
50T N7     N7     N 0 1 Y N N 62.754 -5.689 7.827  -4.074 -2.222 0.730  N7     50T 24 
50T N6     N6     N 0 1 N N N 62.600 -8.861 7.620  -6.896 -3.435 0.591  N6     50T 25 
50T N3     N3     N 0 1 Y N N 60.546 -6.469 10.412 -5.882 0.239  -0.917 N3     50T 26 
50T "C1'"  "C1'"  C 0 1 N N R 61.152 -3.438 10.139 -2.804 0.925  -0.459 "C1'"  50T 27 
50T VB     VB     V 0 1 N N N 61.069 4.995  10.865 5.446  -0.866 -0.312 VB     50T 28 
50T H2     H2     H 0 1 N N N 59.773 -8.300 11.144 -7.864 0.354  -1.485 H2     50T 29 
50T H61N   H61N   H 0 0 N N N 62.362 -9.822 7.760  -6.232 -3.991 1.028  H61N   50T 30 
50T H62N   H62N   H 0 0 N N N 62.343 -8.586 6.694  -7.810 -3.748 0.507  H62N   50T 31 
50T H8     H8     H 0 1 N N N 62.928 -3.526 7.867  -2.093 -1.500 0.890  H8     50T 32 
50T H3B    H3B    H 0 1 N N N 59.073 6.649  10.977 7.366  -1.148 1.103  H3B    50T 33 
50T "H2'"  "H2'"  H 0 1 N N N 63.399 -4.247 11.449 -4.179 3.592  0.975  "H2'"  50T 34 
50T HA     HA     H 0 1 N N N 63.108 -2.511 9.881  -2.973 1.595  1.620  HA     50T 35 
50T "H3'"  "H3'"  H 0 1 N N N 61.547 -1.776 13.121 -2.494 4.644  0.022  "H3'"  50T 36 
50T HB     HB     H 0 1 N N N 62.461 -0.616 11.225 -1.221 3.143  1.374  HB     50T 37 
50T "H4'"  "H4'"  H 0 1 N N N 59.752 -0.859 10.465 -0.449 2.277  -1.303 "H4'"  50T 38 
50T "H5'1" "H5'1" H 0 0 N N N 62.274 -0.495 8.748  1.032  2.648  0.708  "H5'1" 50T 39 
50T "H5'2" "H5'2" H 0 0 N N N 60.612 -0.106 8.191  0.334  1.183  1.439  "H5'2" 50T 40 
50T H1B    H1B    H 0 1 N N N 60.870 3.815  12.810 4.506  -2.775 0.801  H1B    50T 41 
50T H4B    H4B    H 0 1 N N N 60.056 3.570  9.194  6.286  1.332  -0.793 H4B    50T 42 
50T H2B    H2B    H 0 1 N N N 63.313 5.287  10.659 6.574  -2.040 -2.078 H2B    50T 43 
50T "H1'"  "H1'"  H 0 1 N N N 60.491 -3.779 10.949 -3.118 1.299  -1.433 "H1'"  50T 44 
50T HOA    HOA    H 0 1 N N N 62.363 2.857  7.353  2.297  -1.304 1.438  HOA    50T 45 
# 
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 
50T C2    N1     SING Y N 1  
50T C2    N3     DOUB Y N 2  
50T C4    C5     DOUB Y N 3  
50T C4    N9     SING Y N 4  
50T C4    N3     SING Y N 5  
50T C5    C6     SING Y N 6  
50T C5    N7     SING Y N 7  
50T C6    N1     DOUB Y N 8  
50T C6    N6     SING N N 9  
50T C8    N9     SING Y N 10 
50T "C1'" N9     SING N N 11 
50T C8    N7     DOUB Y N 12 
50T O3B   VB     SING N N 13 
50T "O2'" "C2'"  SING N N 14 
50T O2B   VB     SING N N 15 
50T "O3'" "C3'"  SING N N 16 
50T "C3'" "C4'"  SING N N 17 
50T "C3'" "C2'"  SING N N 18 
50T "C4'" "C5'"  SING N N 19 
50T "C4'" "O4'"  SING N N 20 
50T "C5'" "O5'"  SING N N 21 
50T "O5'" PA     SING N N 22 
50T PA    O1A    DOUB N N 23 
50T PA    O2A    SING N N 24 
50T PA    O3A    SING N N 25 
50T O3A   VB     SING N N 26 
50T O1B   VB     SING N N 27 
50T O4B   VB     SING N N 28 
50T "C2'" "C1'"  SING N N 29 
50T "C1'" "O4'"  SING N N 30 
50T O2A   HOA    SING N N 31 
50T C2    H2     SING N N 32 
50T N6    H61N   SING N N 33 
50T N6    H62N   SING N N 34 
50T C8    H8     SING N N 35 
50T O3B   H3B    SING N N 36 
50T "O2'" "H2'"  SING N N 37 
50T "C2'" HA     SING N N 38 
50T "O3'" "H3'"  SING N N 39 
50T "C3'" HB     SING N N 40 
50T "C4'" "H4'"  SING N N 41 
50T "C5'" "H5'1" SING N N 42 
50T "C5'" "H5'2" SING N N 43 
50T O1B   H1B    SING N N 44 
50T O2B   H2B    SING N N 45 
50T O4B   H4B    SING N N 46 
50T "C1'" "H1'"  SING N N 47 
# 
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 
50T SMILES           ACDLabs              12.01 "O=P(O[V](O)(O)(O)O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O"                                                                                                                                                    
50T InChI            InChI                1.03  "InChI=1S/C10H14N5O7P.4H2O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;;;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);4*1H2;/q;;;;;+5/p-5/t4-,6-,7-,10-;;;;;/m1...../s1" 
50T InChIKey         InChI                1.03  GRUHEBDEJPYXQQ-AZGWGOJFSA-I                                                                                                                                                                                
50T SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[V](O)(O)(O)O)[C@@H](O)[C@H]3O"                                                                                                                                
50T SMILES           CACTVS               3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[V](O)(O)(O)O)[CH](O)[CH]3O"                                                                                                                                      
50T SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[V](O)(O)(O)O)O)O)N"                                                                                                                            
50T SMILES           "OpenEye OEToolkits" 1.9.2 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O[V](O)(O)(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 
50T "SYSTEMATIC NAME" ACDLabs              12.01 
;vanadium(5+) hydroxide 5'-O-[(R)-hydroxyphosphinato]adenosine (1:4:1)
;
50T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-tetrakis(oxidanyl)vanadium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
50T "Create component"   2013-06-04 EBI  
50T "Other modification" 2013-06-19 EBI  
50T "Initial release"    2013-07-17 RCSB 
50T "Modify descriptor"  2014-09-05 RCSB 
# 
