data_SGT
# 
_chem_comp.id                                    SGT 
_chem_comp.name                                  "2-amino-9-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-1,9-dihydro-6H-purine-6-thione" 
_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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-08-03 
_chem_comp.pdbx_modified_date                    2017-09-08 
_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                     SGT 
_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        5WNX 
_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 
SGT PG    P1  P 0 1 N N N -12.609 0.530  69.366 -6.691 -2.178 0.628  PG    SGT 1  
SGT O1G   O1  O 0 1 N N N -11.387 0.076  70.128 -6.576 -3.121 -0.673 O1G   SGT 2  
SGT O2G   O2  O 0 1 N N N -13.736 -0.443 69.405 -7.950 -1.403 0.566  O2G   SGT 3  
SGT O3G   O3  O 0 1 N N N -13.125 1.813  69.942 -6.687 -3.091 1.954  O3G   SGT 4  
SGT O3B   O4  O 0 1 N N N -12.204 0.740  67.847 -5.439 -1.167 0.669  O3B   SGT 5  
SGT PB    P2  P 0 1 N N N -12.641 2.044  66.951 -5.095 0.218  -0.077 PB    SGT 6  
SGT O1B   O5  O 0 1 N N N -12.567 1.628  65.507 -5.533 0.140  -1.488 O1B   SGT 7  
SGT O2B   O6  O 0 1 N N N -14.028 2.551  67.301 -5.861 1.428  0.657  O2B   SGT 8  
SGT O3A   O7  O 0 1 N N N -11.477 3.131  67.205 -3.506 0.476  -0.022 O3A   SGT 9  
SGT PA    P3  P 0 1 N N N -11.593 4.565  67.921 -2.507 1.465  -0.806 PA    SGT 10 
SGT O1A   O8  O 0 1 N N N -12.765 4.537  68.876 -2.274 0.918  -2.302 O1A   SGT 11 
SGT O2A   O9  O 0 1 N N N -10.280 4.793  68.636 -3.098 2.821  -0.863 O2A   SGT 12 
SGT "O5'" O10 O 0 1 N N N -11.760 5.726  66.755 -1.096 1.527  -0.032 "O5'" SGT 13 
SGT "C5'" C1  C 0 1 N N N -13.053 5.982  66.290 -0.033 2.398  -0.420 "C5'" SGT 14 
SGT "C4'" C2  C 0 1 N N R -12.954 6.265  64.761 1.156  2.204  0.523  "C4'" SGT 15 
SGT "O4'" O11 O 0 1 N N N -12.047 7.377  64.530 1.753  0.904  0.328  "O4'" SGT 16 
SGT "C3'" C3  C 0 1 N N S -12.234 5.112  63.986 2.300  3.188  0.169  "C3'" SGT 17 
SGT "O3'" O12 O 0 1 N N N -13.173 4.046  63.769 2.113  4.445  0.823  "O3'" SGT 18 
SGT "C2'" C4  C 0 1 N N N -11.869 5.834  62.756 3.544  2.454  0.728  "C2'" SGT 19 
SGT "C1'" C5  C 0 1 N N R -11.331 7.156  63.329 3.097  0.979  0.831  "C1'" SGT 20 
SGT N9    N1  N 0 1 Y N N -9.883  7.092  63.618 3.980  0.133  0.024  N9    SGT 21 
SGT C8    C6  C 0 1 Y N N -9.332  6.598  64.743 3.757  -0.271 -1.260 C8    SGT 22 
SGT N7    N2  N 0 1 Y N N -7.999  6.651  64.657 4.747  -1.012 -1.667 N7    SGT 23 
SGT C5    C7  C 0 1 Y N N -7.700  7.186  63.421 5.660  -1.126 -0.672 C5    SGT 24 
SGT C6    C8  C 0 1 N N N -6.479  7.457  62.769 6.902  -1.791 -0.547 C6    SGT 25 
SGT N1    N3  N 0 1 N N N -6.677  7.998  61.522 7.569  -1.691 0.624  N1    SGT 26 
SGT C2    C9  C 0 1 N N N -7.882  8.206  60.961 7.048  -0.964 1.652  C2    SGT 27 
SGT N2    N4  N 0 1 N N N -7.942  8.743  59.736 7.748  -0.879 2.830  N2    SGT 28 
SGT N3    N5  N 0 1 N N N -9.053  7.947  61.544 5.896  -0.341 1.549  N3    SGT 29 
SGT C4    C10 C 0 1 Y N N -8.888  7.453  62.772 5.181  -0.391 0.418  C4    SGT 30 
SGT S6    S1  S 0 1 N N N -4.909  7.169  63.358 7.543  -2.702 -1.847 S6    SGT 31 
SGT H1    H1  H 0 1 N N N -11.552 -0.777 70.512 -5.773 -3.659 -0.699 H1    SGT 32 
SGT H2    H2  H 0 1 N N N -14.035 1.705  70.192 -7.416 -3.726 1.997  H2    SGT 33 
SGT H3    H3  H 0 1 N N N -14.585 2.507  66.533 -5.622 1.538  1.587  H3    SGT 34 
SGT H4    H4  H 0 1 N N N -12.454 4.670  69.764 -1.888 0.032  -2.341 H4    SGT 35 
SGT H5    H5  H 0 1 N N N -13.472 6.858  66.808 0.272  2.168  -1.441 H5    SGT 36 
SGT H6    H6  H 0 1 N N N -13.696 5.108  66.469 -0.373 3.433  -0.367 H6    SGT 37 
SGT H7    H7  H 0 1 N N N -13.952 6.449  64.337 0.847  2.332  1.561  H7    SGT 38 
SGT H8    H8  H 0 1 N N N -11.344 4.777  64.539 2.379  3.321  -0.910 H8    SGT 39 
SGT H9    H9  H 0 1 N N N -13.367 3.621  64.596 2.803  5.094  0.633  H9    SGT 40 
SGT H10   H10 H 0 1 N N N -12.745 6.001  62.113 4.385  2.550  0.041  H10   SGT 41 
SGT H11   H11 H 0 1 N N N -11.095 5.297  62.189 3.807  2.843  1.711  H11   SGT 42 
SGT H12   H12 H 0 1 N N N -11.529 7.963  62.608 3.124  0.656  1.872  H12   SGT 43 
SGT H13   H13 H 0 1 N N N -9.885  6.216  65.589 2.890  -0.015 -1.850 H13   SGT 44 
SGT H14   H14 H 0 1 N N N -5.868  8.256  60.994 8.422  -2.139 0.733  H14   SGT 45 
SGT H15   H15 H 0 1 N N N -8.830  8.926  59.313 8.601  -1.333 2.921  H15   SGT 46 
SGT H16   H16 H 0 1 N N N -7.099  8.961  59.244 7.391  -0.365 3.571  H16   SGT 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 
SGT N2    C2    SING N N 1  
SGT C2    N1    SING N N 2  
SGT C2    N3    DOUB N N 3  
SGT N1    C6    SING N N 4  
SGT N3    C4    SING N N 5  
SGT "C2'" "C1'" SING N N 6  
SGT "C2'" "C3'" SING N N 7  
SGT C6    S6    DOUB N N 8  
SGT C6    C5    SING N N 9  
SGT C4    C5    DOUB Y N 10 
SGT C4    N9    SING Y N 11 
SGT "C1'" N9    SING N N 12 
SGT "C1'" "O4'" SING N N 13 
SGT C5    N7    SING Y N 14 
SGT N9    C8    SING Y N 15 
SGT "O3'" "C3'" SING N N 16 
SGT "C3'" "C4'" SING N N 17 
SGT "O4'" "C4'" SING N N 18 
SGT N7    C8    DOUB Y N 19 
SGT "C4'" "C5'" SING N N 20 
SGT O1B   PB    DOUB N N 21 
SGT "C5'" "O5'" SING N N 22 
SGT "O5'" PA    SING N N 23 
SGT PB    O3A   SING N N 24 
SGT PB    O2B   SING N N 25 
SGT PB    O3B   SING N N 26 
SGT O3A   PA    SING N N 27 
SGT O3B   PG    SING N N 28 
SGT PA    O2A   DOUB N N 29 
SGT PA    O1A   SING N N 30 
SGT PG    O2G   DOUB N N 31 
SGT PG    O3G   SING N N 32 
SGT PG    O1G   SING N N 33 
SGT O1G   H1    SING N N 34 
SGT O3G   H2    SING N N 35 
SGT O2B   H3    SING N N 36 
SGT O1A   H4    SING N N 37 
SGT "C5'" H5    SING N N 38 
SGT "C5'" H6    SING N N 39 
SGT "C4'" H7    SING N N 40 
SGT "C3'" H8    SING N N 41 
SGT "O3'" H9    SING N N 42 
SGT "C2'" H10   SING N N 43 
SGT "C2'" H11   SING N N 44 
SGT "C1'" H12   SING N N 45 
SGT C8    H13   SING N N 46 
SGT N1    H14   SING N N 47 
SGT N2    H15   SING N N 48 
SGT N2    H16   SING N 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 
SGT SMILES           ACDLabs              12.01 "P(=O)(O)(O)OP(OP(=O)(O)OCC1OC(CC1O)n2cnc3C(=S)NC(=Nc23)N)(O)=O"                                                                                                                                     
SGT InChI            InChI                1.03  "InChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(31)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,16H,1-2H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,31)/t4-,5+,6+/m0/s1" 
SGT InChIKey         InChI                1.03  BXZRFHUVVWIHMV-KVQBGUIXSA-N                                                                                                                                                                          
SGT SMILES_CANONICAL CACTVS               3.385 "NC1=Nc2n(cnc2C(=S)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3"                                                                                                                  
SGT SMILES           CACTVS               3.385 "NC1=Nc2n(cnc2C(=S)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3"                                                                                                                      
SGT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=S)N"                                                                                                                        
SGT SMILES           "OpenEye OEToolkits" 2.0.6 "c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=S)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 
SGT "SYSTEMATIC NAME" ACDLabs              12.01 "2-amino-9-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-1,9-dihydro-6H-purine-6-thione" 
SGT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-sulfanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SGT "Create component" 2017-08-03 RCSB 
SGT "Initial release"  2017-09-13 RCSB 
# 
