data_52H
# 
_chem_comp.id                                    52H 
_chem_comp.name                                  "5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H24 N6 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;5'-O-(3,3-Dimethyl-2-hydroxybutyrylsulfamoyl) adenosine
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-31 
_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                        460.462 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     52H 
_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        3COW 
_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 
52H C4     C4   C 0 1 Y N N 13.899 9.771  -2.581 3.800  0.037  0.369  C4     52H 1  
52H C5     C5   C 0 1 Y N N 14.944 10.278 -3.370 3.999  -1.348 0.243  C5     52H 2  
52H C6     C6   C 0 1 Y N N 14.826 10.148 -4.755 5.310  -1.843 0.354  C6     52H 3  
52H C8     C8   C 0 1 Y N N 15.434 10.606 -1.294 1.873  -0.979 0.025  C8     52H 4  
52H N1     N1   N 0 1 Y N N 13.695 9.598  -5.245 6.296  -0.980 0.572  N1     52H 5  
52H N3     N3   N 0 1 Y N N 12.802 9.204  -3.143 4.849  0.823  0.586  N3     52H 6  
52H CAA    CAA  C 0 1 N N N 14.724 8.730  9.104  -2.395 -4.115 -1.907 CAA    52H 7  
52H CBB    CBB  C 0 1 N N N 14.542 9.116  7.630  -2.285 -2.781 -1.167 CBB    52H 8  
52H CAB    CAB  C 0 1 N N N 13.797 10.447 7.604  -0.959 -2.727 -0.406 CAB    52H 9  
52H CAC    CAC  C 0 1 N N N 13.760 8.012  6.982  -2.340 -1.632 -2.176 CAC    52H 10 
52H CAX    CAX  C 0 1 N N R 15.919 9.199  6.908  -3.446 -2.648 -0.179 CAX    52H 11 
52H OAH    OAH  O 0 1 N N N 16.672 7.946  7.022  -3.330 -3.655 0.829  OAH    52H 12 
52H CAT    CAT  C 0 1 N N N 15.911 9.569  5.399  -3.405 -1.286 0.465  CAT    52H 13 
52H OAE    OAE  O 0 1 N N N 15.982 8.699  4.524  -2.972 -1.160 1.590  OAE    52H 14 
52H NAQ    NAQ  N 0 1 N N N 15.921 10.867 5.177  -3.849 -0.208 -0.211 NAQ    52H 15 
52H SBE    SBE  S 0 1 N N N 16.061 11.531 3.695  -3.928 1.266  0.540  SBE    52H 16 
52H OAF    OAF  O 0 1 N N N 17.399 11.260 3.130  -4.397 2.188  -0.434 OAF    52H 17 
52H OAG    OAG  O 0 1 N N N 15.720 12.956 3.795  -4.583 1.048  1.783  OAG    52H 18 
52H "O5'"  O5*  O 0 1 N N N 15.156 10.945 2.717  -2.501 1.679  0.873  "O5'"  52H 19 
52H "C5'"  C5*  C 0 1 N N N 13.724 11.129 2.986  -1.748 2.125  -0.257 "C5'"  52H 20 
52H "C4'"  C4*  C 0 1 N N R 12.859 10.231 2.062  -0.338 2.513  0.193  "C4'"  52H 21 
52H "O4'"  O4*  O 0 1 N N N 13.050 10.716 0.708  0.370  1.345  0.642  "O4'"  52H 22 
52H "C3'"  C3*  C 0 1 N N S 13.357 8.788  2.083  0.450  3.096  -0.997 "C3'"  52H 23 
52H "O3'"  O3*  O 0 1 N N N 12.235 7.923  2.059  0.857  4.437  -0.717 "O3'"  52H 24 
52H "C2'"  C2*  C 0 1 N N R 14.167 8.682  0.782  1.684  2.171  -1.126 "C2'"  52H 25 
52H "O2'"  O2*  O 0 1 N N N 14.224 7.352  0.201  2.863  2.929  -1.402 "O2'"  52H 26 
52H "C1'"  C1*  C 0 1 N N R 13.377 9.602  -0.146 1.757  1.529  0.283  "C1'"  52H 27 
52H N9     N9   N 0 1 Y N N 14.220 9.995  -1.310 2.450  0.240  0.227  N9     52H 28 
52H N7     N7   N 0 1 Y N N 15.883 10.793 -2.555 2.784  -1.908 0.029  N7     52H 29 
52H C2     C2   C 0 1 Y N N 12.729 9.112  -4.472 6.060  0.315  0.684  C2     52H 30 
52H N6     N6   N 0 1 N N N 15.796 10.609 -5.571 5.567  -3.198 0.239  N6     52H 31 
52H H8     H8   H 0 1 N N N 15.965 10.900 -0.401 0.817  -1.147 -0.122 H8     52H 32 
52H HAA    HAA  H 0 1 N N N 14.768 7.635  9.194  -2.355 -4.934 -1.188 HAA    52H 33 
52H HAAA   HAAA H 0 0 N N N 15.659 9.166  9.484  -3.340 -4.153 -2.449 HAAA   52H 34 
52H HAAB   HAAB H 0 0 N N N 13.875 9.112  9.690  -1.568 -4.210 -2.611 HAAB   52H 35 
52H HAB    HAB  H 0 1 N N N 13.618 10.788 8.634  -0.132 -2.822 -1.110 HAB    52H 36 
52H HABA   HABA H 0 0 N N N 14.402 11.195 7.071  -0.880 -1.777 0.122  HABA   52H 37 
52H HABB   HABB H 0 0 N N N 12.834 10.318 7.088  -0.919 -3.546 0.313  HABB   52H 38 
52H HAC    HAC  H 0 1 N N N 13.569 8.267  5.929  -3.285 -1.669 -2.718 HAC    52H 39 
52H HACA   HACA H 0 0 N N N 14.335 7.076  7.034  -2.261 -0.681 -1.648 HACA   52H 40 
52H HACB   HACB H 0 0 N N N 12.802 7.884  7.508  -1.514 -1.727 -2.880 HACB   52H 41 
52H HAX    HAX  H 0 1 N N N 16.389 10.036 7.445  -4.390 -2.771 -0.709 HAX    52H 42 
52H HOAH   HOAH H 0 0 N N N 16.835 7.594  6.155  -2.512 -3.606 1.342  HOAH   52H 43 
52H HNAQ   HNAQ H 0 0 N N N 15.838 11.480 5.962  -4.123 -0.295 -1.138 HNAQ   52H 44 
52H "H5'"  H5*  H 0 1 N N N 13.521 10.862 4.034  -1.687 1.324  -0.993 "H5'"  52H 45 
52H "H5'A" H5*A H 0 0 N N N 13.465 12.180 2.793  -2.238 2.991  -0.701 "H5'A" 52H 46 
52H "H4'"  H4*  H 0 1 N N N 11.812 10.264 2.396  -0.393 3.245  0.998  "H4'"  52H 47 
52H "H3'"  H3*  H 0 1 N N N 13.953 8.520  2.968  -0.152 3.063  -1.905 "H3'"  52H 48 
52H "HO3'" HO3* H 0 0 N N N 11.965 7.729  2.949  1.357  4.854  -1.432 "HO3'" 52H 49 
52H "H2'"  H2*  H 0 1 N N N 15.223 8.939  0.951  1.523  1.413  -1.892 "H2'"  52H 50 
52H "HO2'" HO2* H 0 0 N N N 14.236 7.420  -0.746 2.828  3.423  -2.233 "HO2'" 52H 51 
52H "H1'"  H1*  H 0 1 N N N 12.478 9.146  -0.586 2.250  2.200  0.986  "H1'"  52H 52 
52H H2     H2   H 0 1 N N N 11.873 8.636  -4.926 6.890  0.981  0.862  H2     52H 53 
52H HN6    HN6  H 0 1 N N N 15.429 10.723 -6.494 4.839  -3.818 0.079  HN6    52H 54 
52H HN6A   HN6A H 0 0 N N N 16.126 11.490 -5.232 6.476  -3.527 0.317  HN6A   52H 55 
# 
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 
52H C4    C5     DOUB Y N 1  
52H C4    N3     SING Y N 2  
52H C4    N9     SING Y N 3  
52H C5    C6     SING Y N 4  
52H C5    N7     SING Y N 5  
52H C6    N1     DOUB Y N 6  
52H C6    N6     SING N N 7  
52H C8    N9     SING Y N 8  
52H C8    N7     DOUB Y N 9  
52H N1    C2     SING N N 10 
52H N3    C2     DOUB Y N 11 
52H CAA   CBB    SING Y N 12 
52H CBB   CAB    SING N N 13 
52H CBB   CAC    SING N N 14 
52H CBB   CAX    SING N N 15 
52H CAX   OAH    SING N N 16 
52H CAX   CAT    SING N N 17 
52H CAT   OAE    DOUB N N 18 
52H CAT   NAQ    SING N N 19 
52H NAQ   SBE    SING N N 20 
52H SBE   OAF    DOUB N N 21 
52H SBE   OAG    DOUB N N 22 
52H SBE   "O5'"  SING N N 23 
52H "O5'" "C5'"  SING N N 24 
52H "C5'" "C4'"  SING N N 25 
52H "C4'" "O4'"  SING N N 26 
52H "C4'" "C3'"  SING N N 27 
52H "O4'" "C1'"  SING N N 28 
52H "C3'" "O3'"  SING N N 29 
52H "C3'" "C2'"  SING N N 30 
52H "C2'" "O2'"  SING N N 31 
52H "C2'" "C1'"  SING N N 32 
52H "C1'" N9     SING N N 33 
52H C8    H8     SING N N 34 
52H CAA   HAA    SING N N 35 
52H CAA   HAAA   SING N N 36 
52H CAA   HAAB   SING N N 37 
52H CAB   HAB    SING N N 38 
52H CAB   HABA   SING N N 39 
52H CAB   HABB   SING N N 40 
52H CAC   HAC    SING N N 41 
52H CAC   HACA   SING N N 42 
52H CAC   HACB   SING N N 43 
52H CAX   HAX    SING N N 44 
52H OAH   HOAH   SING N N 45 
52H NAQ   HNAQ   SING N N 46 
52H "C5'" "H5'"  SING N N 47 
52H "C5'" "H5'A" SING N N 48 
52H "C4'" "H4'"  SING N N 49 
52H "C3'" "H3'"  SING N N 50 
52H "O3'" "HO3'" SING N N 51 
52H "C2'" "H2'"  SING N N 52 
52H "O2'" "HO2'" SING N N 53 
52H "C1'" "H1'"  SING N N 54 
52H C2    H2     SING N N 55 
52H N6    HN6    SING N N 56 
52H N6    HN6A   SING N N 57 
# 
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 
52H SMILES           ACDLabs              10.04 O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(O)C(C)(C)C                                                                                                                                                
52H InChI            InChI                1.02b InChI=1/C16H24N6O8S/c1-16(2,3)11(25)14(26)21-31(27,28)29-4-7-9(23)10(24)15(30-7)22-6-20-8-12(17)18-5-19-13(8)22/h5-7,9-11,15,23-25H,4H2,1-3H3,(H,21,26)(H2,17,18,19)/t7-,9-,10-,11+,15-/m1/s1/f/h21H,17H2 
52H InChIKey         InChI                1.02b XLQHUZMFAIRQAT-BYCKHCELDU                                                                                                                                                                                 
52H SMILES_CANONICAL CACTVS               3.341 CC(C)(C)[C@@H](O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23                                                                                                                        
52H SMILES           CACTVS               3.341 CC(C)(C)[CH](O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23                                                                                                                               
52H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)[C@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O                                                                                                                          
52H SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)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 
52H "SYSTEMATIC NAME" ACDLabs              10.04 "5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine"                                                          
52H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-[(2R)-2-hydroxy-3,3-dimethyl-butanoyl]sulfamate" 
# 
