data_S1T
# 
_chem_comp.id                                    S1T 
_chem_comp.name                                  "2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1S)-1-HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H23 N3 O8 P2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-[(1S)-1-HYDROXYETHYL]-3-DEAZA-THDP 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        467.371 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S1T 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
S1T "N1'"  "N1'"  N 0 1 Y N N -20.708 -10.234 17.326 3.669  -2.387 1.071  "N1'"  S1T 1  
S1T "C2'"  "C2'"  C 0 1 Y N N -21.155 -9.800  18.518 4.718  -3.152 0.844  "C2'"  S1T 2  
S1T CM2    CM2    C 0 1 N N N -21.830 -10.776 19.449 4.879  -4.428 1.630  CM2    S1T 3  
S1T "N3'"  "N3'"  N 0 1 Y N N -21.009 -8.511  18.891 5.630  -2.832 -0.052 "N3'"  S1T 4  
S1T "C4'"  "C4'"  C 0 1 Y N N -20.396 -7.579  18.049 5.520  -1.714 -0.763 "C4'"  S1T 5  
S1T "N4'"  "N4'"  N 0 1 N N N -20.262 -6.280  18.459 6.480  -1.381 -1.705 "N4'"  S1T 6  
S1T "C5'"  "C5'"  C 0 1 Y N N -19.916 -8.019  16.748 4.420  -0.881 -0.547 "C5'"  S1T 7  
S1T "C6'"  "C6'"  C 0 1 Y N N -20.095 -9.389  16.440 3.490  -1.257 0.402  "C6'"  S1T 8  
S1T "C7'"  "C7'"  C 0 1 N N N -19.195 -7.099  15.701 4.253  0.396  -1.330 "C7'"  S1T 9  
S1T C3     C3     C 0 1 Y N N -20.075 -5.916  15.164 3.053  1.148  -0.813 C3     S1T 10 
S1T C2     C2     C 0 1 Y N N -19.859 -4.585  15.526 3.139  2.052  0.164  C2     S1T 11 
S1T S1     S1     S 0 1 Y N N -21.043 -3.707  14.722 1.544  2.716  0.496  S1     S1T 12 
S1T C5     C5     C 0 1 Y N N -21.836 -5.017  13.840 0.830  1.698  -0.748 C5     S1T 13 
S1T C4     C4     C 0 1 Y N N -21.100 -6.138  14.225 1.779  0.957  -1.321 C4     S1T 14 
S1T CM4    CM4    C 0 1 N N N -21.426 -7.540  13.639 1.487  -0.018 -2.432 CM4    S1T 15 
S1T C6     C6     C 0 1 N N N -22.963 -4.870  12.896 -0.632 1.673  -1.116 C6     S1T 16 
S1T C7     C7     C 0 1 N N N -24.303 -4.699  13.633 -1.354 0.629  -0.262 C7     S1T 17 
S1T O7     O7     O 0 1 N N N -25.294 -4.734  12.622 -2.740 0.605  -0.610 O7     S1T 18 
S1T PA     PA     P 0 1 N N S -26.679 -4.094  13.141 -3.804 -0.379 0.091  PA     S1T 19 
S1T O1A    O1A    O 0 1 N N N -27.219 -4.808  14.333 -3.761 -0.186 1.558  O1A    S1T 20 
S1T O2A    O2A    O 0 1 N N N -27.690 -4.260  11.941 -3.435 -1.906 -0.260 O2A    S1T 21 
S1T O3A    O3A    O 0 1 N N N -26.583 -2.512  13.506 -5.282 -0.045 -0.451 O3A    S1T 22 
S1T PB     PB     P 0 1 N N N -25.804 -1.554  12.415 -6.767 -0.337 0.099  PB     S1T 23 
S1T O1B    O1B    O 0 1 N N N -26.347 -1.815  10.992 -6.828 -0.027 1.545  O1B    S1T 24 
S1T O2B    O2B    O 0 1 N N N -26.103 -0.073  12.858 -7.823 0.586  -0.692 O2B    S1T 25 
S1T O3B    O3B    O 0 1 N N N -24.272 -1.760  12.446 -7.131 -1.888 -0.133 O3B    S1T 26 
S1T CP1    CP1    C 0 1 N N S -18.792 -3.901  16.409 4.408  2.444  0.876  CP1    S1T 27 
S1T CP2    CP2    C 0 1 N N N -17.363 -4.243  15.967 4.425  1.817  2.272  CP2    S1T 28 
S1T OP1    OP1    O 0 1 N N N -19.027 -4.079  17.784 4.470  3.866  0.992  OP1    S1T 29 
S1T HP1    HP1    H 0 1 N N N -18.197 -4.119  18.245 3.734  4.253  1.487  HP1    S1T 30 
S1T H1     H1     H 0 1 N N N -18.892 -2.818  16.248 5.268  2.088  0.308  H1     S1T 31 
S1T H61    1H6    H 0 1 N N N -22.787 -3.982  12.271 -1.069 2.655  -0.936 H61    S1T 32 
S1T H62    2H6    H 0 1 N N N -23.021 -5.782  12.284 -0.737 1.416  -2.170 H62    S1T 33 
S1T H71    1H7    H 0 1 N N N -24.456 -5.510  14.360 -0.917 -0.353 -0.442 H71    S1T 34 
S1T H72    2H7    H 0 1 N N N -24.337 -3.760  14.205 -1.249 0.886  0.792  H72    S1T 35 
S1T H2A    H2A    H 0 1 N N N -28.578 -4.293  12.277 -3.444 -2.105 -1.206 H2A    S1T 36 
S1T H2B    H2B    H 0 1 N N N -26.163 -0.031  13.805 -8.741 0.463  -0.412 H2B    S1T 37 
S1T H3B    H3B    H 0 1 N N N -23.940 -1.802  11.557 -7.110 -2.162 -1.060 H3B    S1T 38 
S1T HM41   1HM4   H 0 0 N N N -21.503 -7.471  12.544 1.335  -1.013 -2.012 HM41   S1T 39 
S1T HM42   2HM4   H 0 0 N N N -20.625 -8.244  13.907 0.588  0.294  -2.962 HM42   S1T 40 
S1T HM43   3HM4   H 0 0 N N N -22.381 -7.897  14.052 2.328  -0.042 -3.125 HM43   S1T 41 
S1T "H7'1" "1H7'" H 0 0 N N N -18.308 -6.666  16.186 5.144  1.012  -1.215 "H7'1" S1T 42 
S1T "H7'2" "2H7'" H 0 0 N N N -18.954 -7.733  14.835 4.107  0.160  -2.384 "H7'2" S1T 43 
S1T "H6'"  "H6'"  H 0 1 N N N -19.743 -9.773  15.494 2.626  -0.638 0.596  "H6'"  S1T 44 
S1T HM21   1HM2   H 0 0 N N N -21.994 -11.729 18.925 4.390  -5.245 1.099  HM21   S1T 45 
S1T HM22   2HM2   H 0 0 N N N -21.191 -10.946 20.328 5.939  -4.652 1.745  HM22   S1T 46 
S1T HM23   3HM2   H 0 0 N N N -22.797 -10.364 19.773 4.424  -4.309 2.613  HM23   S1T 47 
S1T "H4'1" "1H4'" H 0 0 N N N -20.229 -6.247  19.458 7.279  -1.924 -1.796 "H4'1" S1T 48 
S1T "H4'2" "2H4'" H 0 0 N N N -19.417 -5.898  18.085 6.354  -0.605 -2.273 "H4'2" S1T 49 
S1T HP21   1HP2   H 0 0 N N N -17.327 -4.325  14.871 4.378  0.732  2.183  HP21   S1T 50 
S1T HP22   2HP2   H 0 0 N N N -16.677 -3.449  16.298 5.343  2.101  2.786  HP22   S1T 51 
S1T HP23   3HP2   H 0 0 N N N -17.060 -5.200  16.416 3.565  2.173  2.840  HP23   S1T 52 
# 
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 
S1T "N1'" "C2'"  SING Y N 1  
S1T "N1'" "C6'"  DOUB Y N 2  
S1T "C2'" "N3'"  DOUB Y N 3  
S1T "C2'" CM2    SING N N 4  
S1T CM2   HM21   SING N N 5  
S1T CM2   HM22   SING N N 6  
S1T CM2   HM23   SING N N 7  
S1T "N3'" "C4'"  SING Y N 8  
S1T "C4'" "C5'"  DOUB Y N 9  
S1T "C4'" "N4'"  SING N N 10 
S1T "N4'" "H4'1" SING N N 11 
S1T "N4'" "H4'2" SING N N 12 
S1T "C5'" "C7'"  SING N N 13 
S1T "C5'" "C6'"  SING Y N 14 
S1T "C6'" "H6'"  SING N N 15 
S1T "C7'" C3     SING N N 16 
S1T "C7'" "H7'1" SING N N 17 
S1T "C7'" "H7'2" SING N N 18 
S1T C3    C2     DOUB Y N 19 
S1T C3    C4     SING Y N 20 
S1T C2    CP1    SING N N 21 
S1T C2    S1     SING Y N 22 
S1T S1    C5     SING Y N 23 
S1T C5    C4     DOUB Y N 24 
S1T C5    C6     SING N N 25 
S1T C4    CM4    SING N N 26 
S1T CM4   HM41   SING N N 27 
S1T CM4   HM42   SING N N 28 
S1T CM4   HM43   SING N N 29 
S1T C6    H61    SING N N 30 
S1T C6    H62    SING N N 31 
S1T C6    C7     SING N N 32 
S1T C7    H71    SING N N 33 
S1T C7    H72    SING N N 34 
S1T C7    O7     SING N N 35 
S1T O7    PA     SING N N 36 
S1T PA    O1A    DOUB N N 37 
S1T PA    O2A    SING N N 38 
S1T PA    O3A    SING N N 39 
S1T O2A   H2A    SING N N 40 
S1T O3A   PB     SING N N 41 
S1T PB    O1B    DOUB N N 42 
S1T PB    O2B    SING N N 43 
S1T PB    O3B    SING N N 44 
S1T O2B   H2B    SING N N 45 
S1T O3B   H3B    SING N N 46 
S1T CP1   OP1    SING N N 47 
S1T CP1   H1     SING N N 48 
S1T CP1   CP2    SING N N 49 
S1T CP2   HP21   SING N N 50 
S1T CP2   HP22   SING N N 51 
S1T CP2   HP23   SING N N 52 
S1T OP1   HP1    SING N N 53 
# 
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 
S1T SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OCCc1sc(c(c1C)Cc2cnc(nc2N)C)C(O)C                                                                                                                                            
S1T InChI            InChI                1.02b InChI=1/C15H23N3O8P2S/c1-8-12(6-11-7-17-10(3)18-15(11)16)14(9(2)19)29-13(8)4-5-25-28(23,24)26-27(20,21)22/h7,9,19H,4-6H2,1-3H3,(H,23,24)(H2,16,17,18)(H2,20,21,22)/t9-/m0/s1/f/h20-21,23H,16H2 
S1T InChIKey         InChI                1.02b ORVRYSKZCUVOLA-HOUZPPGNDJ                                                                                                                                                                      
S1T SMILES_CANONICAL CACTVS               3.341 C[C@H](O)c1sc(CCO[P@@](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N                                                                                                                                  
S1T SMILES           CACTVS               3.341 C[CH](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N                                                                                                                                     
S1T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(sc(c1Cc2cnc(nc2N)C)[C@H](C)O)CCO[P@](=O)(O)OP(=O)(O)O                                                                                                                                     
S1T SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(sc(c1Cc2cnc(nc2N)C)C(C)O)CCOP(=O)(O)OP(=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 
S1T "SYSTEMATIC NAME" ACDLabs              10.04 "2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1S)-1-hydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate"   
S1T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-(1-hydroxyethyl)-3-methyl-thiophen-2-yl]ethyl phosphono hydrogen phosphate" 
# 
