data_R1T
# 
_chem_comp.id                                    R1T 
_chem_comp.name                                  "2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1R)-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-[(1R)-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                     R1T 
_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 
R1T "N1'"  "N1'"  N 0 1 Y N N -20.848 -10.387 17.297 3.704  -2.414 1.094  "N1'"  R1T 1  
R1T "C2'"  "C2'"  C 0 1 Y N N -21.310 -9.970  18.488 4.761  -3.167 0.861  "C2'"  R1T 2  
R1T CM2    CM2    C 0 1 N N N -22.018 -10.949 19.385 4.942  -4.439 1.649  CM2    R1T 3  
R1T "N3'"  "N3'"  N 0 1 Y N N -21.146 -8.696  18.891 5.662  -2.839 -0.042 "N3'"  R1T 4  
R1T "C4'"  "C4'"  C 0 1 Y N N -20.498 -7.765  18.087 5.534  -1.724 -0.756 "C4'"  R1T 5  
R1T "N4'"  "N4'"  N 0 1 N N N -20.351 -6.488  18.535 6.484  -1.382 -1.704 "N4'"  R1T 6  
R1T "C5'"  "C5'"  C 0 1 Y N N -19.991 -8.188  16.782 4.426  -0.904 -0.534 "C5'"  R1T 7  
R1T "C6'"  "C6'"  C 0 1 Y N N -20.194 -9.541  16.443 3.507  -1.289 0.423  "C6'"  R1T 8  
R1T "C7'"  "C7'"  C 0 1 N N N -19.205 -7.273  15.776 4.238  0.369  -1.318 "C7'"  R1T 9  
R1T C3     C3     C 0 1 Y N N -19.993 -6.028  15.253 3.043  1.116  -0.784 C3     R1T 10 
R1T C2     C2     C 0 1 Y N N -19.698 -4.775  15.690 3.135  1.995  0.215  C2     R1T 11 
R1T S1     S1     S 0 1 Y N N -20.735 -3.732  14.816 1.545  2.662  0.563  S1     R1T 12 
R1T C5     C5     C 0 1 Y N N -21.616 -4.935  13.869 0.824  1.681  -0.706 C5     R1T 13 
R1T C4     C4     C 0 1 Y N N -20.991 -6.136  14.258 1.768  0.947  -1.296 C4     R1T 14 
R1T CM4    CM4    C 0 1 N N N -21.396 -7.487  13.620 1.470  0.001  -2.431 CM4    R1T 15 
R1T C6     C6     C 0 1 N N N -22.702 -4.654  12.876 -0.638 1.675  -1.074 C6     R1T 16 
R1T C7     C7     C 0 1 N N N -24.074 -4.554  13.575 -1.368 0.615  -0.247 C7     R1T 17 
R1T O7     O7     O 0 1 N N N -25.042 -4.479  12.540 -2.754 0.610  -0.596 O7     R1T 18 
R1T PA     PA     P 0 1 N N S -26.480 -4.030  13.122 -3.825 -0.384 0.082  PA     R1T 19 
R1T O1A    O1A    O 0 1 N N N -26.908 -4.884  14.274 -3.781 -0.227 1.553  O1A    R1T 20 
R1T O2A    O2A    O 0 1 N N N -27.506 -4.242  11.937 -3.467 -1.904 -0.307 O2A    R1T 21 
R1T O3A    O3A    O 0 1 N N N -26.546 -2.477  13.596 -5.301 -0.026 -0.453 O3A    R1T 22 
R1T PB     PB     P 0 1 N N N -25.917 -1.348  12.541 -6.788 -0.321 0.089  PB     R1T 23 
R1T O1B    O1B    O 0 1 N N N -26.421 -1.622  11.102 -6.847 -0.046 1.542  O1B    R1T 24 
R1T O2B    O2B    O 0 1 N N N -26.439 0.047   13.063 -7.837 0.628  -0.680 O2B    R1T 25 
R1T O3B    O3B    O 0 1 N N N -24.377 -1.326  12.573 -7.162 -1.863 -0.181 O3B    R1T 26 
R1T CP1    CP1    C 0 1 N N R -18.601 -4.307  16.676 4.407  2.361  0.937  CP1    R1T 27 
R1T CP2    CP2    C 0 1 N N N -18.224 -2.828  16.383 4.875  3.743  0.477  CP2    R1T 28 
R1T OP1    OP1    O 0 1 N N N -19.023 -4.475  18.010 4.166  2.383  2.345  OP1    R1T 29 
R1T HP1    HP1    H 0 1 N N N -18.264 -4.513  18.580 3.490  3.019  2.619  HP1    R1T 30 
R1T H1     H1     H 0 1 N N N -17.704 -4.928  16.534 5.177  1.623  0.711  H1     R1T 31 
R1T H61    1H6    H 0 1 N N N -22.487 -3.701  12.370 -1.068 2.655  -0.871 H61    R1T 32 
R1T H62    2H6    H 0 1 N N N -22.736 -5.478  12.149 -0.744 1.444  -2.135 H62    R1T 33 
R1T H71    1H7    H 0 1 N N N -24.251 -5.437  14.207 -0.938 -0.365 -0.450 H71    R1T 34 
R1T H72    2H7    H 0 1 N N N -24.124 -3.673  14.232 -1.262 0.846  0.814  H72    R1T 35 
R1T H2A    H2A    H 0 1 N N N -28.389 -4.285  12.286 -3.476 -2.080 -1.258 H2A    R1T 36 
R1T H2B    H2B    H 0 1 N N N -26.544 0.013   14.007 -8.755 0.505  -0.403 H2B    R1T 37 
R1T H3B    H3B    H 0 1 N N N -24.041 -1.321  11.684 -7.143 -2.115 -1.115 H3B    R1T 38 
R1T HM41   1HM4   H 0 0 N N N -21.492 -7.365  12.531 1.314  -1.002 -2.036 HM41   R1T 39 
R1T HM42   2HM4   H 0 0 N N N -20.625 -8.241  13.838 0.571  0.331  -2.951 HM42   R1T 40 
R1T HM43   3HM4   H 0 0 N N N -22.359 -7.816  14.038 2.309  -0.009 -3.126 HM43   R1T 41 
R1T "H7'1" "1H7'" H 0 0 N N N -18.307 -6.905  16.293 5.128  0.990  -1.222 "H7'1" R1T 42 
R1T "H7'2" "2H7'" H 0 0 N N N -18.992 -7.896  14.895 4.075  0.128  -2.369 "H7'2" R1T 43 
R1T "H6'"  "H6'"  H 0 1 N N N -19.829 -9.915  15.498 2.637  -0.679 0.622  "H6'"  R1T 44 
R1T HM21   1HM2   H 0 0 N N N -22.191 -11.888 18.839 4.459  -5.263 1.124  HM21   R1T 45 
R1T HM22   2HM2   H 0 0 N N N -21.398 -11.149 20.271 6.006  -4.650 1.757  HM22   R1T 46 
R1T HM23   3HM2   H 0 0 N N N -22.983 -10.526 19.700 4.493  -4.323 2.635  HM23   R1T 47 
R1T "H4'1" "1H4'" H 0 0 N N N -20.315 -6.487  19.534 7.290  -1.913 -1.797 "H4'1" R1T 48 
R1T "H4'2" "2H4'" H 0 0 N N N -19.503 -6.103  18.171 6.342  -0.612 -2.277 "H4'2" R1T 49 
R1T HP21   1HP2   H 0 0 N N N -18.135 -2.277  17.331 4.104  4.481  0.702  HP21   R1T 50 
R1T HP22   2HP2   H 0 0 N N N -17.264 -2.794  15.848 5.795  4.007  0.999  HP22   R1T 51 
R1T HP23   3HP2   H 0 0 N N N -19.007 -2.366  15.763 5.058  3.726  -0.597 HP23   R1T 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 
R1T "N1'" "C2'"  SING Y N 1  
R1T "N1'" "C6'"  DOUB Y N 2  
R1T "C2'" "N3'"  DOUB Y N 3  
R1T "C2'" CM2    SING N N 4  
R1T CM2   HM21   SING N N 5  
R1T CM2   HM22   SING N N 6  
R1T CM2   HM23   SING N N 7  
R1T "N3'" "C4'"  SING Y N 8  
R1T "C4'" "C5'"  DOUB Y N 9  
R1T "C4'" "N4'"  SING N N 10 
R1T "N4'" "H4'1" SING N N 11 
R1T "N4'" "H4'2" SING N N 12 
R1T "C5'" "C7'"  SING N N 13 
R1T "C5'" "C6'"  SING Y N 14 
R1T "C6'" "H6'"  SING N N 15 
R1T "C7'" C3     SING N N 16 
R1T "C7'" "H7'1" SING N N 17 
R1T "C7'" "H7'2" SING N N 18 
R1T C3    C2     DOUB Y N 19 
R1T C3    C4     SING Y N 20 
R1T C2    CP1    SING N N 21 
R1T C2    S1     SING Y N 22 
R1T S1    C5     SING Y N 23 
R1T C5    C4     DOUB Y N 24 
R1T C5    C6     SING N N 25 
R1T C4    CM4    SING N N 26 
R1T CM4   HM41   SING N N 27 
R1T CM4   HM42   SING N N 28 
R1T CM4   HM43   SING N N 29 
R1T C6    H61    SING N N 30 
R1T C6    H62    SING N N 31 
R1T C6    C7     SING N N 32 
R1T C7    H71    SING N N 33 
R1T C7    H72    SING N N 34 
R1T C7    O7     SING N N 35 
R1T O7    PA     SING N N 36 
R1T PA    O1A    DOUB N N 37 
R1T PA    O2A    SING N N 38 
R1T PA    O3A    SING N N 39 
R1T O2A   H2A    SING N N 40 
R1T O3A   PB     SING N N 41 
R1T PB    O1B    DOUB N N 42 
R1T PB    O2B    SING N N 43 
R1T PB    O3B    SING N N 44 
R1T O2B   H2B    SING N N 45 
R1T O3B   H3B    SING N N 46 
R1T CP1   OP1    SING N N 47 
R1T CP1   H1     SING N N 48 
R1T CP1   CP2    SING N N 49 
R1T CP2   HP21   SING N N 50 
R1T CP2   HP22   SING N N 51 
R1T CP2   HP23   SING N N 52 
R1T 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 
R1T SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OCCc1sc(c(c1C)Cc2cnc(nc2N)C)C(O)C                                                                                                                                            
R1T 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-/m1/s1/f/h20-21,23H,16H2 
R1T InChIKey         InChI                1.02b ORVRYSKZCUVOLA-KMBSOCGYDR                                                                                                                                                                      
R1T SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)c1sc(CCO[P@@](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N                                                                                                                                 
R1T SMILES           CACTVS               3.341 C[CH](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N                                                                                                                                     
R1T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(sc(c1Cc2cnc(nc2N)C)[C@@H](C)O)CCO[P@](=O)(O)OP(=O)(O)O                                                                                                                                    
R1T 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 
R1T "SYSTEMATIC NAME" ACDLabs              10.04 "2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate"   
R1T "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" 
# 
