data_M6T
# 
_chem_comp.id                                    M6T 
_chem_comp.name                                  
;6'-METHYL-THIAMIN DIPHOSPHATE
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H20 N4 O7 P2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        438.333 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M6T 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1TKC 
_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 
M6T "N1'"  "N1'"  N 0  1 Y N N -3.111 60.821 20.064 6.024  2.091  0.039  "N1'"  M6T 1  
M6T "C2'"  "C2'"  C 0  1 Y N N -2.241 59.851 20.377 7.052  1.374  -0.368 "C2'"  M6T 2  
M6T CM2    CM2    C 0  1 N N N -0.904 60.264 20.821 8.248  2.077  -0.957 CM2    M6T 3  
M6T "N3'"  "N3'"  N 0  1 Y N N -2.610 58.601 20.455 7.061  0.060  -0.279 "N3'"  M6T 4  
M6T "C4'"  "C4'"  C 0  1 Y N N -3.820 58.246 19.937 6.026  -0.593 0.241  "C4'"  M6T 5  
M6T "N4'"  "N4'"  N 0  1 N N N -4.114 56.979 19.983 6.041  -1.974 0.338  "N4'"  M6T 6  
M6T "C5'"  "C5'"  C 0  1 Y N N -4.752 59.221 19.507 4.920  0.137  0.682  "C5'"  M6T 7  
M6T "C6'"  "C6'"  C 0  1 Y N N -4.360 60.514 19.649 4.953  1.513  0.563  "C6'"  M6T 8  
M6T "C7'"  "C7'"  C 0  1 N N N -6.164 58.860 19.091 3.721  -0.559 1.272  "C7'"  M6T 9  
M6T N3     N3     N 1  1 Y N N -6.131 58.143 17.771 2.720  -0.780 0.224  N3     M6T 10 
M6T C2     C2     C 0  1 Y N N -6.314 56.819 17.651 3.014  -0.477 -1.019 C2     M6T 11 
M6T S1     S1     S 0  1 Y N N -6.236 56.302 16.038 1.554  -0.907 -1.855 S1     M6T 12 
M6T C5     C5     C 0  1 Y N N -5.780 57.903 15.589 0.633  -1.477 -0.434 C5     M6T 13 
M6T C4     C4     C 0  1 Y N N -6.054 58.771 16.598 1.548  -1.284 0.550  C4     M6T 14 
M6T CM4    CM4    C 0  1 N N N -6.081 60.252 16.493 1.227  -1.629 1.981  CM4    M6T 15 
M6T CM6    CM6    C 0  1 N N N -5.313 61.635 19.500 3.784  2.346  1.024  CM6    M6T 16 
M6T C6     C6     C 0  1 N N N -5.428 58.238 14.172 -0.768 -2.025 -0.352 C6     M6T 17 
M6T C7     C7     C 0  1 N N N -5.406 57.028 13.261 -1.752 -0.876 -0.119 C7     M6T 18 
M6T O7     O7     O 0  1 N N N -4.817 57.396 12.008 -3.081 -1.396 -0.041 O7     M6T 19 
M6T PA     PA     P 0  1 N N S -3.879 56.364 11.329 -4.058 -0.140 0.204  PA     M6T 20 
M6T O1A    O1A    O 0  1 N N N -2.562 56.207 11.978 -3.738 0.518  1.638  O1A    M6T 21 
M6T O2A    O2A    O 0  1 N N N -3.786 56.806 9.899  -3.844 0.867  -0.859 O2A    M6T 22 
M6T O3A    O3A    O 0  1 N N N -4.584 54.927 11.282 -5.589 -0.637 0.172  O3A    M6T 23 
M6T PB     PB     P 0  1 N N N -5.484 54.175 10.222 -6.495 0.664  -0.113 PB     M6T 24 
M6T O1B    O1B    O 0  1 N N N -4.744 54.460 8.950  -7.975 0.202  -0.547 O1B    M6T 25 
M6T O2B    O2B    O 0  1 N N N -6.720 54.939 10.340 -6.578 1.524  1.167  O2B    M6T 26 
M6T O3B    O3B    O -1 1 N N N -5.596 52.773 10.596 -5.860 1.494  -1.251 O3B    M6T 27 
M6T HM21   1HM2   H 0  0 N N N -0.180 59.456 21.081 8.956  2.317  -0.164 HM21   M6T 28 
M6T HM22   2HM2   H 0  0 N N N -0.450 60.934 20.054 8.728  1.427  -1.688 HM22   M6T 29 
M6T HM23   3HM2   H 0  0 N N N -1.000 60.966 21.681 7.924  2.996  -1.446 HM23   M6T 30 
M6T HN41   1HN4   H 0  0 N N N -5.019 56.713 19.595 5.312  -2.438 0.779  HN41   M6T 31 
M6T HN42   2HN4   H 0  0 N N N -4.036 56.641 20.942 6.781  -2.479 -0.036 HN42   M6T 32 
M6T "H7'1" "1H7'" H 0  0 N N N -6.697 58.273 19.875 4.026  -1.518 1.690  "H7'1" M6T 33 
M6T "H7'2" "2H7'" H 0  0 N N N -6.837 59.748 19.070 3.291  0.061  2.059  "H7'2" M6T 34 
M6T H2     H2     H 0  1 N N N -6.481 56.300 18.610 3.929  -0.066 -1.419 H2     M6T 35 
M6T HM41   1HM4   H 0  0 N N N -6.016 60.777 15.511 1.596  -2.629 2.206  HM41   M6T 36 
M6T HM42   2HM4   H 0  0 N N N -7.000 60.612 17.011 1.704  -0.907 2.645  HM42   M6T 37 
M6T HM43   3HM4   H 0  0 N N N -5.271 60.653 17.146 0.147  -1.599 2.128  HM43   M6T 38 
M6T HM61   1HM6   H 0  0 N N N -6.343 61.381 19.157 3.083  2.476  0.199  HM61   M6T 39 
M6T HM62   2HM6   H 0  0 N N N -5.368 62.205 20.456 3.283  1.843  1.851  HM62   M6T 40 
M6T HM63   3HM6   H 0  0 N N N -4.876 62.407 18.824 4.142  3.321  1.354  HM63   M6T 41 
M6T H61    1H6    H 0  1 N N N -6.107 59.025 13.769 -1.016 -2.531 -1.285 H61    M6T 42 
M6T H62    2H6    H 0  1 N N N -4.459 58.789 14.123 -0.834 -2.732 0.474  H62    M6T 43 
M6T H71    1H7    H 0  1 N N N -4.895 56.154 13.729 -1.505 -0.370 0.814  H71    M6T 44 
M6T H72    2H7    H 0  1 N N N -6.415 56.571 13.137 -1.687 -0.168 -0.945 H72    M6T 45 
M6T HOA2   2HOA   H 0  0 N N N -3.211 56.173 9.483  ?      ?      ?      HOA2   M6T 46 
M6T HOB2   2HOB   H 0  0 N N N -7.260 54.487 9.703  ?      ?      ?      HOB2   M6T 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 
M6T "N1'" "C2'"  DOUB Y N 1  
M6T "N1'" "C6'"  SING Y N 2  
M6T "C2'" CM2    SING N N 3  
M6T "C2'" "N3'"  SING Y N 4  
M6T CM2   HM21   SING N N 5  
M6T CM2   HM22   SING N N 6  
M6T CM2   HM23   SING N N 7  
M6T "N3'" "C4'"  DOUB Y N 8  
M6T "C4'" "N4'"  SING N N 9  
M6T "C4'" "C5'"  SING Y N 10 
M6T "N4'" HN41   SING N N 11 
M6T "N4'" HN42   SING N N 12 
M6T "C5'" "C6'"  DOUB Y N 13 
M6T "C5'" "C7'"  SING N N 14 
M6T "C6'" CM6    SING N N 15 
M6T "C7'" N3     SING N N 16 
M6T "C7'" "H7'1" SING N N 17 
M6T "C7'" "H7'2" SING N N 18 
M6T N3    C2     DOUB Y N 19 
M6T N3    C4     SING Y N 20 
M6T C2    S1     SING Y N 21 
M6T C2    H2     SING N N 22 
M6T S1    C5     SING Y N 23 
M6T C5    C4     DOUB Y N 24 
M6T C5    C6     SING N N 25 
M6T C4    CM4    SING N N 26 
M6T CM4   HM41   SING N N 27 
M6T CM4   HM42   SING N N 28 
M6T CM4   HM43   SING N N 29 
M6T CM6   HM61   SING N N 30 
M6T CM6   HM62   SING N N 31 
M6T CM6   HM63   SING N N 32 
M6T C6    C7     SING N N 33 
M6T C6    H61    SING N N 34 
M6T C6    H62    SING N N 35 
M6T C7    O7     SING N N 36 
M6T C7    H71    SING N N 37 
M6T C7    H72    SING N N 38 
M6T O7    PA     SING N N 39 
M6T PA    O1A    DOUB N N 40 
M6T PA    O2A    SING N N 41 
M6T PA    O3A    SING N N 42 
M6T O2A   HOA2   SING N N 43 
M6T O3A   PB     SING N N 44 
M6T PB    O1B    DOUB N N 45 
M6T PB    O2B    SING N N 46 
M6T PB    O3B    SING N N 47 
M6T O2B   HOB2   SING N N 48 
# 
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 
M6T InChI            InChI                1.02b InChI=1/C13H20N4O7P2S/c1-8-11(13(14)16-10(3)15-8)6-17-7-27-12(9(17)2)4-5-23-26(21,22)24-25(18,19)20/h7H,4-6H2,1-3H3,(H4-,14,15,16,18,19,20,21,22)/f/h18,21H,14H2 
M6T InChIKey         InChI                1.02b XTYXJYCWAJSHCY-WREBHCPFCS                                                                                                                                        
M6T SMILES_CANONICAL CACTVS               3.341 Cc1nc(C)c(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1                                                                                                    
M6T SMILES           CACTVS               3.341 Cc1nc(C)c(C[n+]2csc(CCO[P](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1                                                                                                      
M6T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c(nc(n1)C)N)C[n+]2csc(c2C)CCO[P@](=O)(O)O[P@](=O)(O)[O-]                                                                                                    
M6T SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c(nc(n1)C)N)C[n+]2csc(c2C)CCOP(=O)(O)OP(=O)(O)[O-]                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           M6T 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        "[2-[3-[(4-amino-2,6-dimethyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] hydrogen phosphate" 
# 
