data_ADX
# 
_chem_comp.id                                    ADX 
_chem_comp.name                                  "ADENOSINE-5'-PHOSPHOSULFATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H14 N5 O10 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-11-27 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        427.284 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     ADX 
_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        1JEE 
_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 
ADX SB     SB   S 0 1 N N N 98.665  193.338 145.851 1.120  -0.280 -5.646 SB     ADX 1  
ADX O1B    O1B  O 0 1 N N N 99.622  193.217 144.724 1.559  -1.323 -6.506 O1B    ADX 2  
ADX O2B    O2B  O 0 1 N N N 97.401  194.271 145.481 -0.013 0.546  -5.868 O2B    ADX 3  
ADX O3B    O3B  O 0 1 N N N 99.304  193.867 147.085 2.303  0.667  -5.509 O3B    ADX 4  
ADX PA     PA   P 0 1 N N S 98.545  190.689 146.858 -0.128 0.012  -3.483 PA     ADX 5  
ADX O1A    O1A  O 0 1 N N N 98.395  190.979 148.287 0.457  1.363  -3.330 O1A    ADX 6  
ADX O2A    O2A  O 0 1 N N N 97.687  189.584 146.367 -1.512 0.117  -4.299 O2A    ADX 7  
ADX O3A    O3A  O 0 1 N N N 98.089  191.961 146.086 0.899  -0.930 -4.288 O3A    ADX 8  
ADX "O5'"  O5*  O 0 1 N N N 100.081 190.397 146.499 -0.409 -0.618 -2.029 "O5'"  ADX 9  
ADX "C5'"  C5*  C 0 1 N N N 101.137 191.283 146.910 -1.323 0.258  -1.367 "C5'"  ADX 10 
ADX "C4'"  C4*  C 0 1 N N R 102.411 190.994 146.082 -1.634 -0.286 0.027  "C4'"  ADX 11 
ADX "O4'"  O4*  O 0 1 N N N 102.560 189.583 145.856 -0.429 -0.350 0.821  "O4'"  ADX 12 
ADX "C3'"  C3*  C 0 1 N N S 102.379 191.614 144.695 -2.560 0.685  0.793  "C3'"  ADX 13 
ADX "O3'"  O3*  O 0 1 N N N 103.674 192.006 144.243 -3.918 0.250  0.712  "O3'"  ADX 14 
ADX "C2'"  C2*  C 0 1 N N R 101.905 190.509 143.808 -2.053 0.615  2.252  "C2'"  ADX 15 
ADX "O2'"  O2*  O 0 1 N N N 102.159 190.723 142.413 -3.085 0.138  3.118  "O2'"  ADX 16 
ADX "C1'"  C1*  C 0 1 N N R 102.637 189.358 144.438 -0.880 -0.386 2.193  "C1'"  ADX 17 
ADX N9     N9   N 0 1 Y N N 102.079 188.024 144.145 0.195  0.033  3.094  N9     ADX 18 
ADX C8     C8   C 0 1 Y N N 101.043 187.480 144.765 1.227  0.869  2.784  C8     ADX 19 
ADX N7     N7   N 0 1 Y N N 100.831 186.268 144.272 1.998  1.026  3.820  N7     ADX 20 
ADX C5     C5   C 0 1 Y N N 101.716 186.026 143.343 1.509  0.308  4.860  C5     ADX 21 
ADX C6     C6   C 0 1 Y N N 102.012 184.955 142.488 1.913  0.092  6.188  C6     ADX 22 
ADX N6     N6   N 0 1 N N N 101.287 183.821 142.524 3.049  0.702  6.691  N6     ADX 23 
ADX N1     N1   N 0 1 Y N N 103.049 185.061 141.612 1.175  -0.705 6.953  N1     ADX 24 
ADX C2     C2   C 0 1 Y N N 103.808 186.172 141.539 0.089  -1.290 6.482  C2     ADX 25 
ADX N3     N3   N 0 1 Y N N 103.534 187.195 142.358 -0.323 -1.122 5.243  N3     ADX 26 
ADX C4     C4   C 0 1 Y N N 102.524 187.169 143.253 0.350  -0.341 4.405  C4     ADX 27 
ADX HOB3   3HOB H 0 0 N N N 98.691  193.944 147.806 2.436  1.075  -6.376 HOB3   ADX 28 
ADX HOA2   2HOA H 0 0 N N N 97.784  189.396 145.440 -1.860 -0.781 -4.377 HOA2   ADX 29 
ADX "H5'"  1H5* H 0 1 N N N 100.832 192.354 146.852 -2.245 0.325  -1.945 "H5'"  ADX 30 
ADX "H5''" 2H5* H 0 0 N N N 101.327 191.228 148.007 -0.877 1.249  -1.280 "H5''" ADX 31 
ADX "H4'"  H4*  H 0 1 N N N 103.243 191.429 146.682 -2.094 -1.271 -0.044 "H4'"  ADX 32 
ADX "H3'"  H3*  H 0 1 N N N 101.739 192.527 144.692 -2.460 1.697  0.400  "H3'"  ADX 33 
ADX "HO3'" *HO3 H 0 0 N Y N 103.654 192.393 143.375 -4.447 0.891  1.205  "HO3'" ADX 34 
ADX "H2'"  H2*  H 0 1 N N N 100.799 190.370 143.762 -1.702 1.593  2.582  "H2'"  ADX 35 
ADX "HO2'" *HO2 H 0 0 N N N 101.857 190.020 141.849 -3.811 0.774  3.065  "HO2'" ADX 36 
ADX "H1'"  H1*  H 0 1 N N N 103.671 189.337 144.023 -1.222 -1.388 2.454  "H1'"  ADX 37 
ADX H8     H8   H 0 1 N N N 100.451 187.959 145.563 1.381  1.332  1.821  H8     ADX 38 
ADX HN61   1HN6 H 0 0 N N N 101.502 183.041 141.902 3.315  0.548  7.611  HN61   ADX 39 
ADX HN62   2HN6 H 0 0 N N N 100.305 184.067 142.395 3.582  1.279  6.122  HN62   ADX 40 
ADX H2     H2   H 0 1 N N N 104.641 186.243 140.819 -0.481 -1.931 7.137  H2     ADX 41 
# 
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 
ADX SB    O1B    DOUB N N 1  
ADX SB    O2B    DOUB N N 2  
ADX SB    O3B    SING N N 3  
ADX SB    O3A    SING N N 4  
ADX O3B   HOB3   SING N N 5  
ADX PA    O1A    DOUB N N 6  
ADX PA    O2A    SING N N 7  
ADX PA    O3A    SING N N 8  
ADX PA    "O5'"  SING N N 9  
ADX O2A   HOA2   SING N N 10 
ADX "O5'" "C5'"  SING N N 11 
ADX "C5'" "C4'"  SING N N 12 
ADX "C5'" "H5'"  SING N N 13 
ADX "C5'" "H5''" SING N N 14 
ADX "C4'" "O4'"  SING N N 15 
ADX "C4'" "C3'"  SING N N 16 
ADX "C4'" "H4'"  SING N N 17 
ADX "O4'" "C1'"  SING N N 18 
ADX "C3'" "O3'"  SING N N 19 
ADX "C3'" "C2'"  SING N N 20 
ADX "C3'" "H3'"  SING N N 21 
ADX "O3'" "HO3'" SING N N 22 
ADX "C2'" "O2'"  SING N N 23 
ADX "C2'" "C1'"  SING N N 24 
ADX "C2'" "H2'"  SING N N 25 
ADX "O2'" "HO2'" SING N N 26 
ADX "C1'" N9     SING N N 27 
ADX "C1'" "H1'"  SING N N 28 
ADX N9    C8     SING Y N 29 
ADX N9    C4     SING Y N 30 
ADX C8    N7     DOUB Y N 31 
ADX C8    H8     SING N N 32 
ADX N7    C5     SING Y N 33 
ADX C5    C6     SING Y N 34 
ADX C5    C4     DOUB Y N 35 
ADX C6    N6     SING N N 36 
ADX C6    N1     DOUB Y N 37 
ADX N6    HN61   SING N N 38 
ADX N6    HN62   SING N N 39 
ADX N1    C2     SING Y N 40 
ADX C2    N3     DOUB Y N 41 
ADX C2    H2     SING N N 42 
ADX N3    C4     SING Y N 43 
# 
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 
ADX SMILES           ACDLabs              10.04 "O=S(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O"                                                                                                                                                 
ADX InChI            InChI                1.02b "InChI=1/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1/f/h18,20H,11H2" 
ADX InChIKey         InChI                1.02b IRLPACMLTUPBCL-WERBRLDPDC                                                                                                                                                                            
ADX SMILES_CANONICAL CACTVS               3.341 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[S](O)(=O)=O)[C@@H](O)[C@H]3O"                                                                                                                         
ADX SMILES           CACTVS               3.341 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[S](O)(=O)=O)[CH](O)[CH]3O"                                                                                                                                 
ADX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OS(=O)(=O)O)O)O)N"                                                                                                                      
ADX SMILES           "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OS(=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 
ADX "SYSTEMATIC NAME" ACDLabs              10.04 "5'-O-[(S)-hydroxy(sulfooxy)phosphoryl]adenosine"                                                
ADX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl sulfo hydrogen phosphate" 
# 
