data_AGS
# 
_chem_comp.id                                    AGS 
_chem_comp.name                                  "PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 N5 O12 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ATP GAMMA-S" 
_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                        523.247 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AGS 
_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        1MMG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
AGS PG     PG   P 0 1 N N S 19.268 31.770 23.126 0.971  -0.475 -6.665 PG     AGS 1  
AGS S1G    S1G  S 0 1 N N N 21.065 32.639 23.413 1.863  1.437  -6.461 S1G    AGS 2  
AGS O2G    O2G  O 0 1 N N N 18.713 31.367 24.546 1.822  -1.356 -7.710 O2G    AGS 3  
AGS O3G    O3G  O 0 1 N N N 19.419 30.562 22.220 -0.414 -0.322 -7.163 O3G    AGS 4  
AGS PB     PB   P 0 1 N N S 17.866 33.370 21.089 0.085  -0.281 -4.244 PB     AGS 5  
AGS O1B    O1B  O 0 1 N N N 18.381 34.736 20.924 0.722  1.050  -4.139 O1B    AGS 6  
AGS O2B    O2B  O 0 1 N N N 18.364 32.276 20.112 -1.406 -0.118 -4.826 O2B    AGS 7  
AGS O3B    O3B  O 0 1 N N N 18.173 32.841 22.584 0.949  -1.212 -5.234 O3B    AGS 8  
AGS PA     PA   P 0 1 N N S 15.223 32.680 20.323 -0.851 0.016  -1.853 PA     AGS 9  
AGS O1A    O1A  O 0 1 N N N 15.301 32.939 18.769 -0.200 1.343  -1.785 O1A    AGS 10 
AGS O2A    O2A  O 0 1 N N N 15.270 31.169 20.572 -2.328 0.174  -2.475 O2A    AGS 11 
AGS O3A    O3A  O 0 1 N N N 16.296 33.429 21.145 0.022  -0.962 -2.787 O3A    AGS 12 
AGS "O5'"  O5*  O 0 1 N N N 13.895 33.409 20.870 -0.956 -0.607 -0.373 "O5'"  AGS 13 
AGS "C5'"  C5*  C 0 1 N N N 13.156 32.787 21.952 -1.739 0.302  0.403  "C5'"  AGS 14 
AGS "C4'"  C4*  C 0 1 N N R 11.671 32.879 21.645 -1.878 -0.233 1.829  "C4'"  AGS 15 
AGS "O4'"  O4*  O 0 1 N N N 11.338 34.239 21.298 -0.581 -0.344 2.453  "O4'"  AGS 16 
AGS "C3'"  C3*  C 0 1 N N S 11.203 32.098 20.420 -2.655 0.770  2.709  "C3'"  AGS 17 
AGS "O3'"  O3*  O 0 1 N N N 11.227 30.645 20.593 -4.027 0.386  2.815  "O3'"  AGS 18 
AGS "C2'"  C2*  C 0 1 N N R 9.870  32.845 20.212 -1.959 0.679  4.088  "C2'"  AGS 19 
AGS "O2'"  O2*  O 0 1 N N N 8.853  32.591 21.205 -2.881 0.238  5.086  "O2'"  AGS 20 
AGS "C1'"  C1*  C 0 1 N N R 10.315 34.261 20.396 -0.842 -0.366 3.873  "C1'"  AGS 21 
AGS N9     N9   N 0 1 Y N N 10.700 34.897 19.153 0.360  0.011  4.619  N9     AGS 22 
AGS C8     C8   C 0 1 Y N N 11.902 35.271 18.665 1.370  0.808  4.170  C8     AGS 23 
AGS N7     N7   N 0 1 Y N N 11.791 36.062 17.588 2.280  0.935  5.092  N7     AGS 24 
AGS C5     C5   C 0 1 Y N N 10.424 36.081 17.338 1.910  0.234  6.190  C5     AGS 25 
AGS C6     C6   C 0 1 Y N N 9.656  36.702 16.326 2.481  0.000  7.453  C6     AGS 26 
AGS N6     N6   N 0 1 N N N 10.064 37.403 15.377 3.697  0.565  7.795  N6     AGS 27 
AGS N1     N1   N 0 1 Y N N 8.322  36.453 16.468 1.823  -0.771 8.312  N1     AGS 28 
AGS C2     C2   C 0 1 Y N N 7.752  35.743 17.494 0.663  -1.314 7.994  C2     AGS 29 
AGS N3     N3   N 0 1 Y N N 8.432  35.156 18.440 0.093  -1.128 6.822  N3     AGS 30 
AGS C4     C4   C 0 1 Y N N 9.762  35.345 18.288 0.676  -0.371 5.898  C4     AGS 31 
AGS HSG    HSG  H 0 1 N N N 21.399 32.881 22.557 3.079  1.080  -6.011 HSG    AGS 32 
AGS HOG2   2HOG H 0 0 N N N 17.866 30.957 24.410 1.810  -0.880 -8.552 HOG2   AGS 33 
AGS HOB2   2HOB H 0 0 N N N 18.031 31.392 20.218 -1.784 -1.007 -4.879 HOB2   AGS 34 
AGS HOA2   2HOA H 0 0 N N N 15.223 31.013 21.507 -2.716 -0.711 -2.502 HOA2   AGS 35 
AGS "H5'1" 1H5* H 0 0 N N N 13.486 31.740 22.147 -2.727 0.404  -0.044 "H5'1" AGS 36 
AGS "H5'2" 2H5* H 0 0 N N N 13.413 33.218 22.947 -1.248 1.275  0.426  "H5'2" AGS 37 
AGS "H4'"  H4*  H 0 1 N N N 11.189 32.473 22.565 -2.380 -1.200 1.823  "H4'"  AGS 38 
AGS "H3'"  H3*  H 0 1 N N N 11.835 32.094 19.501 -2.571 1.778  2.304  "H3'"  AGS 39 
AGS "HO3'" *HO3 H 0 0 N N N 10.935 30.158 19.830 -4.460 1.046  3.373  "HO3'" AGS 40 
AGS "H2'"  H2*  H 0 1 N N N 9.401  32.551 19.243 -1.530 1.642  4.364  "H2'"  AGS 41 
AGS "HO2'" *HO2 H 0 0 N N N 8.031  33.051 21.076 -3.584 0.902  5.130  "HO2'" AGS 42 
AGS "H1'"  H1*  H 0 1 N N N 9.467  34.879 20.773 -1.184 -1.354 4.181  "H1'"  AGS 43 
AGS H8     H8   H 0 1 N N N 12.868 34.964 19.098 1.410  1.267  3.193  H8     AGS 44 
AGS HN61   1HN6 H 0 0 N N N 9.510  37.850 14.647 4.079  0.400  8.671  HN61   AGS 45 
AGS HN62   2HN6 H 0 0 N N N 10.757 36.834 14.890 4.169  1.124  7.158  HN62   AGS 46 
AGS H2     H2   H 0 1 N N N 6.656  35.635 17.564 0.162  -1.935 8.723  H2     AGS 47 
# 
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 
AGS PG    S1G    SING N N 1  
AGS PG    O2G    SING N N 2  
AGS PG    O3G    DOUB N N 3  
AGS PG    O3B    SING N N 4  
AGS S1G   HSG    SING N N 5  
AGS O2G   HOG2   SING N N 6  
AGS PB    O1B    DOUB N N 7  
AGS PB    O2B    SING N N 8  
AGS PB    O3B    SING N N 9  
AGS PB    O3A    SING N N 10 
AGS O2B   HOB2   SING N N 11 
AGS PA    O1A    DOUB N N 12 
AGS PA    O2A    SING N N 13 
AGS PA    O3A    SING N N 14 
AGS PA    "O5'"  SING N N 15 
AGS O2A   HOA2   SING N N 16 
AGS "O5'" "C5'"  SING N N 17 
AGS "C5'" "C4'"  SING N N 18 
AGS "C5'" "H5'1" SING N N 19 
AGS "C5'" "H5'2" SING N N 20 
AGS "C4'" "O4'"  SING N N 21 
AGS "C4'" "C3'"  SING N N 22 
AGS "C4'" "H4'"  SING N N 23 
AGS "O4'" "C1'"  SING N N 24 
AGS "C3'" "O3'"  SING N N 25 
AGS "C3'" "C2'"  SING N N 26 
AGS "C3'" "H3'"  SING N N 27 
AGS "O3'" "HO3'" SING N N 28 
AGS "C2'" "O2'"  SING N N 29 
AGS "C2'" "C1'"  SING N N 30 
AGS "C2'" "H2'"  SING N N 31 
AGS "O2'" "HO2'" SING N N 32 
AGS "C1'" N9     SING N N 33 
AGS "C1'" "H1'"  SING N N 34 
AGS N9    C8     SING Y N 35 
AGS N9    C4     SING Y N 36 
AGS C8    N7     DOUB Y N 37 
AGS C8    H8     SING N N 38 
AGS N7    C5     SING Y N 39 
AGS C5    C6     SING Y N 40 
AGS C5    C4     DOUB Y N 41 
AGS C6    N6     SING N N 42 
AGS C6    N1     DOUB Y N 43 
AGS N6    HN61   SING N N 44 
AGS N6    HN62   SING N N 45 
AGS N1    C2     SING Y N 46 
AGS C2    N3     DOUB Y N 47 
AGS C2    H2     SING N N 48 
AGS N3    C4     SING Y N 49 
# 
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 
AGS SMILES           ACDLabs              10.04 O=P(O)(S)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O 
AGS InChI            InChI                1.02b 
InChI=1/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1/f/h18,20,22,31H,11H2 
AGS InChIKey         InChI                1.02b NLTUCYMLOPLUHL-UUTPWICHDZ 
AGS SMILES_CANONICAL CACTVS               3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(S)=O)[C@@H](O)[C@H]3O 
AGS SMILES           CACTVS               3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)[CH](O)[CH]3O 
AGS 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)O[P@](=O)(O)O[P@](=O)(O)S)O)O)N 
AGS SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)S)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 
AGS "SYSTEMATIC NAME" ACDLabs              10.04 "5'-O-[(S)-hydroxy{[(S)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]adenosine"                                                             
AGS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-sulfanyl-phosphinic acid" 
# 
