data_D2X
# 
_chem_comp.id                                    D2X 
_chem_comp.name                                  3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 N3 O8 P2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2008-05-20 
_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                        426.299 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D2X 
_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        3D2X 
_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 
D2X OAJ  OAJ  O 0 1 N N N -1.774  -45.841 11.716 6.976  2.173  -1.060 OAJ  D2X 1  
D2X PAW  PAW  P 0 1 N N N -1.163  -44.378 11.985 6.542  0.915  -0.154 PAW  D2X 2  
D2X OAZ  OAZ  O 0 1 N N N -0.989  -44.261 13.580 7.559  -0.306 -0.409 OAZ  D2X 3  
D2X OAX  OAX  O 0 1 N N N 0.101   -44.140 11.254 6.581  1.299  1.275  OAX  D2X 4  
D2X OAV  OAV  O 0 1 N N N -2.323  -43.343 11.569 5.048  0.460  -0.546 OAV  D2X 5  
D2X PAU  PAU  P 0 1 N N R -2.024  -42.178 10.499 3.910  -0.402 0.197  PAU  D2X 6  
D2X OAI  OAI  O 0 1 N N N -2.784  -40.875 11.062 4.301  -1.963 0.148  OAI  D2X 7  
D2X OAY  OAY  O 0 1 N N N -0.575  -41.960 10.289 3.802  0.035  1.607  OAY  D2X 8  
D2X OAT  OAT  O 0 1 N N N -2.793  -42.592 9.147  2.498  -0.178 -0.543 OAT  D2X 9  
D2X CAS  CAS  C 0 1 N N N -4.184  -42.921 9.170  1.270  -0.726 -0.060 CAS  D2X 10 
D2X CAR  CAR  C 0 1 N N N -5.027  -41.678 9.459  0.128  -0.324 -0.995 CAR  D2X 11 
D2X CAQ  CAQ  C 0 1 Y N N -4.839  -40.612 8.378  -1.167 -0.902 -0.485 CAQ  D2X 12 
D2X CAH  CAH  C 0 1 Y N N -5.103  -40.655 7.014  -2.012 -0.309 0.364  CAH  D2X 13 
D2X CAB  CAB  C 0 1 N N N -5.687  -41.890 6.324  -1.764 1.062  0.936  CAB  D2X 14 
D2X SAP  SAP  S 0 1 Y N N -4.193  -39.026 8.697  -1.838 -2.475 -0.908 SAP  D2X 15 
D2X CAO  CAO  C 0 1 Y N N -4.325  -38.513 7.036  -3.184 -2.183 0.104  CAO  D2X 16 
D2X NAG  NAG  N 1 1 Y N N -4.828  -39.536 6.341  -3.080 -1.022 0.659  NAG  D2X 17 
D2X CAF  CAF  C 0 1 N N N -5.049  -39.440 4.893  -4.106 -0.518 1.575  CAF  D2X 18 
D2X CAE  CAE  C 0 1 Y N N -6.487  -39.004 4.603  -5.082 0.340  0.812  CAE  D2X 19 
D2X CAN  CAN  C 0 1 Y N N -7.341  -38.747 5.669  -4.930 1.712  0.762  CAN  D2X 20 
D2X NAM  NAM  N 0 1 Y N N -8.596  -38.379 5.480  -5.807 2.435  0.081  NAM  D2X 21 
D2X CAL  CAL  C 0 1 Y N N -9.111  -38.238 4.251  -6.817 1.864  -0.544 CAL  D2X 22 
D2X CAK  CAK  C 0 1 N N N -10.571 -37.814 4.073  -7.790 2.727  -1.305 CAK  D2X 23 
D2X NAC  NAC  N 0 1 Y N N -8.317  -38.478 3.126  -7.000 0.559  -0.521 NAC  D2X 24 
D2X CAD  CAD  C 0 1 Y N N -6.985  -38.864 3.314  -6.159 -0.232 0.136  CAD  D2X 25 
D2X OAA  OAA  O 0 1 N N N -6.246  -39.065 2.352  -6.351 -1.573 0.156  OAA  D2X 26 
D2X HOAJ HOAJ H 0 0 N N N -1.894  -45.968 10.782 7.867  2.501  -0.877 HOAJ D2X 27 
D2X HOAZ HOAZ H 0 0 N N N -0.064  -44.238 13.797 7.586  -0.611 -1.326 HOAZ D2X 28 
D2X HOAI HOAI H 0 0 N N N -2.934  -40.974 11.995 4.389  -2.318 -0.747 HOAI D2X 29 
D2X HAS  HAS  H 0 1 N N N -4.473  -43.332 8.191  1.346  -1.813 -0.025 HAS  D2X 30 
D2X HASA HASA H 0 0 N N N -4.360  -43.662 9.964  1.071  -0.344 0.942  HASA D2X 31 
D2X HAR  HAR  H 0 1 N N N -6.088  -41.968 9.491  0.053  0.763  -1.030 HAR  D2X 32 
D2X HARA HARA H 0 0 N N N -4.704  -41.256 10.422 0.327  -0.707 -1.997 HARA D2X 33 
D2X HAB  HAB  H 0 1 N N N -5.827  -41.681 5.253  -2.204 1.814  0.282  HAB  D2X 34 
D2X HABA HABA H 0 0 N N N -4.997  -42.738 6.444  -2.217 1.131  1.925  HABA D2X 35 
D2X HABB HABB H 0 0 N N N -6.657  -42.139 6.779  -0.690 1.234  1.016  HABB D2X 36 
D2X HAO  HAO  H 0 1 N N N -4.050  -37.546 6.642  -4.005 -2.868 0.255  HAO  D2X 37 
D2X HAF  HAF  H 0 1 N N N -4.354  -38.700 4.469  -4.635 -1.358 2.025  HAF  D2X 38 
D2X HAFA HAFA H 0 0 N N N -4.875  -40.426 4.438  -3.634 0.076  2.357  HAFA D2X 39 
D2X HAN  HAN  H 0 1 N N N -6.969  -38.851 6.678  -4.105 2.190  1.271  HAN  D2X 40 
D2X HAK  HAK  H 0 1 N N N -11.047 -37.712 5.060  -7.447 2.839  -2.334 HAK  D2X 41 
D2X HAKA HAKA H 0 0 N N N -10.611 -36.849 3.546  -8.774 2.258  -1.299 HAKA D2X 42 
D2X HAKB HAKB H 0 0 N N N -11.105 -38.576 3.486  -7.852 3.708  -0.834 HAKB D2X 43 
D2X H19  H19  H 0 1 N N N -6.766  -39.117 1.558  -5.914 -2.044 -0.567 H19  D2X 44 
# 
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 
D2X OAJ PAW  SING N N 1  
D2X OAJ HOAJ SING N N 2  
D2X PAW OAZ  SING N N 3  
D2X OAZ HOAZ SING N N 4  
D2X OAX PAW  DOUB N N 5  
D2X OAV PAW  SING N N 6  
D2X PAU OAV  SING N N 7  
D2X PAU OAI  SING N N 8  
D2X OAI HOAI SING N N 9  
D2X OAY PAU  DOUB N N 10 
D2X OAT PAU  SING N N 11 
D2X OAT CAS  SING N N 12 
D2X CAS CAR  SING N N 13 
D2X CAS HAS  SING N N 14 
D2X CAS HASA SING N N 15 
D2X CAR HAR  SING N N 16 
D2X CAR HARA SING N N 17 
D2X CAQ CAR  SING N N 18 
D2X CAQ SAP  SING Y N 19 
D2X CAH CAQ  DOUB Y N 20 
D2X CAB CAH  SING N N 21 
D2X CAB HAB  SING N N 22 
D2X CAB HABA SING N N 23 
D2X CAB HABB SING N N 24 
D2X CAO SAP  SING Y N 25 
D2X CAO HAO  SING N N 26 
D2X NAG CAH  SING Y N 27 
D2X NAG CAO  DOUB Y N 28 
D2X CAF NAG  SING N N 29 
D2X CAF HAF  SING N N 30 
D2X CAF HAFA SING N N 31 
D2X CAE CAF  SING N N 32 
D2X CAE CAN  DOUB Y N 33 
D2X CAN HAN  SING N N 34 
D2X NAM CAN  SING Y N 35 
D2X CAL NAM  DOUB Y N 36 
D2X CAK CAL  SING N N 37 
D2X CAK HAK  SING N N 38 
D2X CAK HAKA SING N N 39 
D2X CAK HAKB SING N N 40 
D2X NAC CAL  SING Y N 41 
D2X NAC CAD  DOUB Y N 42 
D2X CAD CAE  SING Y N 43 
D2X OAA CAD  SING N N 44 
D2X OAA H19  SING N N 45 
# 
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 
D2X SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)O                                                                                                                                    
D2X InChI            InChI                1.02b InChI=1/C12H17N3O8P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-15(8)6-10-5-13-9(2)14-12(10)16/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,16,17,18,19,20,21)/p+1/fC12H18N3O8P2S/h16-18,20H/q+1 
D2X InChIKey         InChI                1.02b FBFAORFKQFQJGN-KLGWHFNCCZ                                                                                                                                                            
D2X SMILES_CANONICAL CACTVS               3.341 Cc1ncc(C[n+]2csc(CCO[P@](O)(=O)O[P](O)(O)=O)c2C)c(O)n1                                                                                                                               
D2X SMILES           CACTVS               3.341 Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(O)n1                                                                                                                                
D2X SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2O)C)CCO[P@@](=O)(O)OP(=O)(O)O                                                                                                                                  
D2X SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2O)C)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 
D2X "SYSTEMATIC NAME" ACDLabs              10.04 3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium 
D2X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[3-[(4-hydroxy-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate"         
# 
