data_AMW
# 
_chem_comp.id                                    AMW 
_chem_comp.name                                  "ADENOSINE MONOTUNGSTATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N5 O7 W" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        500.087 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AMW 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6FIT 
_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 
AMW W      W    W 0 1 N N N 10.220 18.514 20.891 0.429  0.032  -3.490 W      AMW 1  
AMW O1W    O1W  O 0 1 N N N 10.226 19.244 19.354 -1.243 -0.074 -4.004 O1W    AMW 2  
AMW O2W    O2W  O 0 1 N N N 11.069 17.044 21.136 0.935  0.773  -5.289 O2W    AMW 3  
AMW O3W    O3W  O 0 1 N N N 8.622  17.515 20.507 1.671  -1.521 -3.781 O3W    AMW 4  
AMW "O5'"  O5*  O 0 1 N N N 9.337  19.262 22.167 -0.075 -0.709 -1.691 "O5'"  AMW 5  
AMW "C5'"  C5*  C 0 1 N N N 9.085  20.439 22.630 -1.024 0.196  -1.123 "C5'"  AMW 6  
AMW "C4'"  C4*  C 0 1 N N R 9.423  20.536 24.147 -1.453 -0.312 0.254  "C4'"  AMW 7  
AMW "O4'"  O4*  O 0 1 N N N 9.181  21.875 24.764 -0.316 -0.376 1.142  "O4'"  AMW 8  
AMW "C3'"  C3*  C 0 1 N N S 8.343  19.560 24.747 -2.420 0.689  0.922  "C3'"  AMW 9  
AMW "O3'"  O3*  O 0 1 N N N 8.827  18.750 25.805 -3.775 0.272  0.744  "O3'"  AMW 10 
AMW "C2'"  C2*  C 0 1 N N R 7.273  20.532 25.239 -2.031 0.646  2.419  "C2'"  AMW 11 
AMW "O2'"  O2*  O 0 1 N N N 6.415  19.933 26.216 -3.136 0.203  3.210  "O2'"  AMW 12 
AMW "C1'"  C1*  C 0 1 N N R 8.176  21.655 25.823 -0.873 -0.374 2.474  "C1'"  AMW 13 
AMW N9     N9   N 0 1 Y N N 7.570  22.995 26.136 0.134  0.051  3.448  N9     AMW 14 
AMW C8     C8   C 0 1 Y N N 6.847  23.801 25.292 1.200  0.864  3.203  C8     AMW 15 
AMW N7     N7   N 0 1 Y N N 7.359  25.025 25.164 1.890  1.034  4.293  N7     AMW 16 
AMW C5     C5   C 0 1 Y N N 7.959  25.154 26.413 1.309  0.347  5.306  C5     AMW 17 
AMW C6     C6   C 0 1 Y N N 8.448  26.325 27.158 1.603  0.156  6.667  C6     AMW 18 
AMW N6     N6   N 0 1 N N N 8.631  27.519 26.553 2.706  0.760  7.244  N6     AMW 19 
AMW N1     N1   N 0 1 Y N N 8.684  26.081 28.474 0.795  -0.613 7.387  N1     AMW 20 
AMW C2     C2   C 0 1 Y N N 8.904  24.844 28.963 -0.259 -1.193 6.845  C2     AMW 21 
AMW N3     N3   N 0 1 Y N N 8.617  23.690 28.308 -0.570 -1.048 5.574  N3     AMW 22 
AMW C4     C4   C 0 1 Y N N 8.090  23.925 27.041 0.179  -0.296 4.775  C4     AMW 23 
AMW HOW2   2HOW H 0 0 N N N 11.065 16.636 21.994 0.433  1.592  -5.405 HOW2   AMW 24 
AMW HOW3   3HOW H 0 0 N N N 8.618  17.107 21.365 2.533  -1.259 -3.431 HOW3   AMW 25 
AMW "H5'1" 1H5* H 0 0 N N N 9.608  21.229 22.043 -1.897 0.263  -1.773 "H5'1" AMW 26 
AMW "H5'2" 2H5* H 0 0 N N N 8.031  20.741 22.425 -0.570 1.182  -1.022 "H5'2" AMW 27 
AMW "H4'"  H4*  H 0 1 N N N 10.501 20.319 24.329 -1.922 -1.292 0.167  "H4'"  AMW 28 
AMW "H3'"  H3*  H 0 1 N N N 7.987  18.814 23.998 -2.273 1.690  0.517  "H3'"  AMW 29 
AMW "HO3'" *HO3 H 0 0 N N N 8.175  18.161 26.167 -4.331 0.932  1.180  "HO3'" AMW 30 
AMW "H2'"  H2*  H 0 1 N N N 6.553  20.882 24.462 -1.692 1.626  2.754  "H2'"  AMW 31 
AMW "HO2'" *HO2 H 0 0 N N N 5.749  20.537 26.522 -3.845 0.848  3.086  "HO2'" AMW 32 
AMW "H1'"  H1*  H 0 1 N N N 8.518  21.296 26.821 -1.251 -1.364 2.729  "H1'"  AMW 33 
AMW H8     H8   H 0 1 N N N 5.931  23.491 24.761 1.437  1.303  2.245  H8     AMW 34 
AMW HN61   1HN6 H 0 0 N N N 8.970  28.330 27.069 2.897  0.624  8.186  HN61   AMW 35 
AMW HN62   2HN6 H 0 0 N N N 7.755  27.778 26.099 3.292  1.317  6.707  HN62   AMW 36 
AMW H2     H2   H 0 1 N N N 9.349  24.771 29.969 -0.890 -1.811 7.467  H2     AMW 37 
# 
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 
AMW W     O1W    DOUB N N 1  
AMW W     O2W    SING N N 2  
AMW W     O3W    SING N N 3  
AMW W     "O5'"  SING N N 4  
AMW O2W   HOW2   SING N N 5  
AMW O3W   HOW3   SING N N 6  
AMW "O5'" "C5'"  SING N N 7  
AMW "C5'" "C4'"  SING N N 8  
AMW "C5'" "H5'1" SING N N 9  
AMW "C5'" "H5'2" SING N N 10 
AMW "C4'" "O4'"  SING N N 11 
AMW "C4'" "C3'"  SING N N 12 
AMW "C4'" "H4'"  SING N N 13 
AMW "O4'" "C1'"  SING N N 14 
AMW "C3'" "O3'"  SING N N 15 
AMW "C3'" "C2'"  SING N N 16 
AMW "C3'" "H3'"  SING N N 17 
AMW "O3'" "HO3'" SING N N 18 
AMW "C2'" "O2'"  SING N N 19 
AMW "C2'" "C1'"  SING N N 20 
AMW "C2'" "H2'"  SING N N 21 
AMW "O2'" "HO2'" SING N N 22 
AMW "C1'" N9     SING N N 23 
AMW "C1'" "H1'"  SING N N 24 
AMW N9    C8     SING Y N 25 
AMW N9    C4     SING Y N 26 
AMW C8    N7     DOUB Y N 27 
AMW C8    H8     SING N N 28 
AMW N7    C5     SING Y N 29 
AMW C5    C6     SING Y N 30 
AMW C5    C4     DOUB Y N 31 
AMW C6    N6     SING N N 32 
AMW C6    N1     DOUB Y N 33 
AMW N6    HN61   SING N N 34 
AMW N6    HN62   SING N N 35 
AMW N1    C2     SING Y N 36 
AMW C2    N3     DOUB Y N 37 
AMW C2    H2     SING N N 38 
AMW N3    C4     SING Y N 39 
# 
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 
AMW SMILES           ACDLabs              10.04 O=[W](O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O 
AMW InChI            InChI                1.02b 
;InChI=1/C10H12N5O4.2H2O.O.W/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13);2*1H2;;/q-1;;;;+3/p-2/t4-,6-,7-,10-;;;;/m1..../s1/fC10H12N5O4.2HO.O.W/h11H2;2*1h;;/qm;2*-1;;m/rC10H14N5O7W/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/h2-4,6-7,10,16-19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h11H2
;
AMW InChIKey         InChI                1.02b FJSJQPRHXPUMLC-NCSOJBOQDO 
AMW SMILES_CANONICAL CACTVS               3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[W](O)(O)=O)[C@@H](O)[C@H]3O 
AMW SMILES           CACTVS               3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[W](O)(O)=O)[CH](O)[CH]3O 
AMW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[W](=O)(O)O)O)O)N 
AMW SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO[W](=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 
AMW "SYSTEMATIC NAME" ACDLabs              10.04 "(adenosinato-kappaO~5'~)(dihydroxy)oxotungsten"                                              
AMW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-dihydroxy-oxo-tungsten 
# 
