data_GST
# 
_chem_comp.id                                    GST 
_chem_comp.name                                  "GERANYL S-THIOLODIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H20 O6 P2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGEN THIODIPHOSPHATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-05-11 
_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                        330.275 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GST 
_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        1ZB6 
_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 
GST PA   PA   P 0 1 N N N 19.534 27.534 3.619  4.379  0.240  0.051  PA   GST 1  
GST O1A  O1A  O 0 1 N N N 19.609 28.204 2.288  4.670  1.481  -0.933 O1A  GST 2  
GST O2A  O2A  O 0 1 N N N 20.362 26.298 3.674  4.161  -0.984 -0.752 O2A  GST 3  
GST O3A  O3A  O 0 1 N N N 18.121 27.257 4.002  5.639  0.024  1.029  O3A  GST 4  
GST O1B  O1B  O 0 1 N N N 20.124 28.585 4.679  3.065  0.547  0.928  O1B  GST 5  
GST PB   PB   P 0 1 N N R 20.529 28.366 6.198  1.795  0.229  -0.009 PB   GST 6  
GST O2B  O2B  O 0 1 N N N 20.225 29.576 7.030  1.838  1.093  -1.210 O2B  GST 7  
GST O3B  O3B  O 0 1 N N N 19.816 27.203 6.821  1.833  -1.317 -0.458 O3B  GST 8  
GST S1   S1   S 0 1 N N N 22.118 28.106 6.368  0.009  0.607  1.069  S1   GST 9  
GST C1   C1   C 0 1 N N N 22.785 28.278 7.611  -1.219 0.176  -0.194 C1   GST 10 
GST C2   C2   C 0 1 N N N 23.948 27.320 7.744  -1.293 -1.323 -0.332 C2   GST 11 
GST C3   C3   C 0 1 N N N 25.237 27.674 7.899  -2.385 -1.960 0.013  C3   GST 12 
GST C10  C10  C 0 1 N N N 25.862 28.840 7.172  -2.516 -3.436 -0.261 C10  GST 13 
GST C4   C4   C 0 1 N N N 26.165 26.878 8.794  -3.511 -1.216 0.685  C4   GST 14 
GST C5   C5   C 0 1 N N N 27.559 27.525 8.868  -4.528 -0.772 -0.368 C5   GST 15 
GST C6   C6   C 0 1 N N N 28.644 26.503 9.103  -5.654 -0.028 0.304  C6   GST 16 
GST C7   C7   C 0 1 N N N 29.414 26.374 10.200 -5.965 1.182  -0.089 C7   GST 17 
GST C9   C9   C 0 1 N N N 30.505 27.374 10.507 -5.290 1.780  -1.296 C9   GST 18 
GST C8   C8   C 0 1 N N N 29.296 25.257 11.211 -6.998 1.978  0.667  C8   GST 19 
GST H1A  H1A  H 0 1 N N N 19.080 28.992 2.252  4.806  2.257  -0.371 H1A  GST 20 
GST H3A  H3A  H 0 1 N N N 18.073 26.830 4.849  6.403  -0.157 0.465  H3A  GST 21 
GST H3B  H3B  H 0 1 N N N 20.058 27.071 7.730  1.803  -1.844 0.352  H3B  GST 22 
GST H11  1H1  H 0 1 N N N 23.105 29.335 7.761  -0.928 0.614  -1.149 H11  GST 23 
GST H12  2H1  H 0 1 N N N 22.080 28.189 8.470  -2.195 0.562  0.100  H12  GST 24 
GST H2   H2   H 0 1 N N N 23.842 26.222 7.725  -0.446 -1.873 -0.715 H2   GST 25 
GST H101 1H10 H 0 0 N N N 26.930 29.133 7.300  -1.610 -3.796 -0.748 H101 GST 26 
GST H102 2H10 H 0 0 N N N 25.687 28.685 6.081  -2.660 -3.969 0.678  H102 GST 27 
GST H103 3H10 H 0 0 N N N 25.240 29.740 7.388  -3.372 -3.610 -0.913 H103 GST 28 
GST H41  1H4  H 0 1 N N N 25.727 26.729 9.809  -3.112 -0.340 1.197  H41  GST 29 
GST H42  2H4  H 0 1 N N N 26.225 25.810 8.476  -3.998 -1.869 1.408  H42  GST 30 
GST H51  1H5  H 0 1 N N N 27.769 28.137 7.960  -4.927 -1.648 -0.880 H51  GST 31 
GST H52  2H5  H 0 1 N N N 27.590 28.332 9.636  -4.042 -0.118 -1.091 H52  GST 32 
GST H6   H6   H 0 1 N N N 28.915 25.733 8.360  -6.204 -0.493 1.108  H6   GST 33 
GST H91  1H9  H 0 1 N N N 31.142 27.267 11.415 -5.738 2.747  -1.522 H91  GST 34 
GST H92  2H9  H 0 1 N N N 31.175 27.438 9.618  -4.227 1.911  -1.091 H92  GST 35 
GST H93  3H9  H 0 1 N N N 30.048 28.391 10.522 -5.415 1.114  -2.150 H93  GST 36 
GST H81  1H8  H 0 1 N N N 29.933 25.150 12.119 -7.985 1.784  0.247  H81  GST 37 
GST H82  2H8  H 0 1 N N N 28.236 25.247 11.558 -6.986 1.683  1.717  H82  GST 38 
GST H83  3H8  H 0 1 N N N 29.379 24.300 10.644 -6.770 3.040  0.586  H83  GST 39 
# 
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 
GST PA  O1A  SING N N 1  
GST PA  O2A  DOUB N N 2  
GST PA  O3A  SING N N 3  
GST PA  O1B  SING N N 4  
GST O1A H1A  SING N N 5  
GST O3A H3A  SING N N 6  
GST O1B PB   SING N N 7  
GST PB  O2B  DOUB N N 8  
GST PB  O3B  SING N N 9  
GST PB  S1   SING N N 10 
GST O3B H3B  SING N N 11 
GST S1  C1   SING N N 12 
GST C1  C2   SING N N 13 
GST C1  H11  SING N N 14 
GST C1  H12  SING N N 15 
GST C2  C3   DOUB N E 16 
GST C2  H2   SING N N 17 
GST C3  C10  SING N N 18 
GST C3  C4   SING N N 19 
GST C10 H101 SING N N 20 
GST C10 H102 SING N N 21 
GST C10 H103 SING N N 22 
GST C4  C5   SING N N 23 
GST C4  H41  SING N N 24 
GST C4  H42  SING N N 25 
GST C5  C6   SING N N 26 
GST C5  H51  SING N N 27 
GST C5  H52  SING N N 28 
GST C6  C7   DOUB N N 29 
GST C6  H6   SING N N 30 
GST C7  C9   SING N N 31 
GST C7  C8   SING N N 32 
GST C9  H91  SING N N 33 
GST C9  H92  SING N N 34 
GST C9  H93  SING N N 35 
GST C8  H81  SING N N 36 
GST C8  H82  SING N N 37 
GST C8  H83  SING N N 38 
# 
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 
GST SMILES           ACDLabs              10.04 O=P(O)(OP(=O)(O)O)SC/C=C(/CC/C=C(\C)C)C                                                                                             
GST InChI            InChI                1.02b InChI=1/C10H20O6P2S/c1-9(2)5-4-6-10(3)7-8-19-18(14,15)16-17(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+/f/h11-12,14H 
GST InChIKey         InChI                1.02b AKIXWSDUEPPMKM-GEVVFRJZDW                                                                                                           
GST SMILES_CANONICAL CACTVS               3.341 CC(C)=CCCC(/C)=C/CS[P@@](O)(=O)O[P](O)(O)=O                                                                                         
GST SMILES           CACTVS               3.341 CC(C)=CCCC(C)=CCS[P](O)(=O)O[P](O)(O)=O                                                                                             
GST SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=CCCC(=CCS[P@](=O)(O)OP(=O)(O)O)C)C                                                                                              
GST SMILES           "OpenEye OEToolkits" 1.5.0 CC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C                                                                                                 
# 
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 
GST "SYSTEMATIC NAME" ACDLabs              10.04 "S-[(2E)-3,7-dimethylocta-2,6-dien-1-yl] trihydrogen thiodiphosphate" 
GST "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3,7-dimethylocta-2,6-dienylsulfanyl-phosphonooxy-phosphinic acid"    
# 
