data_N3T
# 
_chem_comp.id                                    N3T 
_chem_comp.name                                  
;3'-DEAZO-THIAMIN DIPHOSPHATE
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H19 N3 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                        423.318 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N3T 
_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        1TKA 
_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 
N3T "N1'"  "N1'"  N 0  1 Y N N 15.176 71.748 26.724 5.955  -2.146 -0.069 "N1'"  N3T 1  
N3T "C2'"  "C2'"  C 0  1 Y N N 14.295 72.592 26.116 6.972  -1.451 -0.543 "C2'"  N3T 2  
N3T CM2    CM2    C 0  1 N N N 12.957 72.083 25.794 8.065  -2.157 -1.304 CM2    N3T 3  
N3T "C3'"  "C3'"  C 0  1 Y N N 14.511 73.968 26.174 7.046  -0.087 -0.355 "C3'"  N3T 4  
N3T "C4'"  "C4'"  C 0  1 Y N N 15.786 74.364 26.614 6.029  0.556  0.350  "C4'"  N3T 5  
N3T "N4'"  "N4'"  N 0  1 N N N 15.984 75.636 26.716 6.065  1.931  0.561  "N4'"  N3T 6  
N3T "C5'"  "C5'"  C 0  1 Y N N 16.839 73.421 26.754 4.974  -0.216 0.838  "C5'"  N3T 7  
N3T "C6'"  "C6'"  C 0  1 Y N N 16.450 72.166 27.034 4.975  -1.575 0.608  "C6'"  N3T 8  
N3T "C7'"  "C7'"  C 0  1 N N N 18.257 73.866 27.035 3.849  0.428  1.607  "C7'"  N3T 9  
N3T N3     N3     N 1  1 Y N N 18.969 74.548 25.846 2.848  0.942  0.669  N3     N3T 10 
N3T C2     C2     C 0  1 Y N N 18.910 75.866 25.548 2.914  2.195  0.282  C2     N3T 11 
N3T S1     S1     S 0  1 Y N N 19.749 76.232 24.140 1.555  2.319  -0.792 S1     N3T 12 
N3T C5     C5     C 0  1 Y N N 20.134 74.553 23.951 0.984  0.633  -0.637 C5     N3T 13 
N3T C4     C4     C 0  1 Y N N 19.733 73.840 25.025 1.905  0.136  0.227  C4     N3T 14 
N3T CM4    CM4    C 0  1 N N N 19.937 72.359 25.248 1.843  -1.301 0.679  CM4    N3T 15 
N3T C6     C6     C 0  1 N N N 20.860 73.998 22.761 -0.191 -0.050 -1.290 C6     N3T 16 
N3T C7     C7     C 0  1 N N N 21.682 74.934 21.965 -1.428 0.105  -0.403 C7     N3T 17 
N3T O7     O7     O 0  1 N N N 20.604 75.600 21.332 -2.541 -0.542 -1.022 O7     N3T 18 
N3T PA     PA     P 0  1 N N S 20.776 76.444 20.064 -3.801 -0.341 -0.040 PA     N3T 19 
N3T O1A    O1A    O 0  1 N N N 19.393 76.783 19.624 -3.532 -1.116 1.345  O1A    N3T 20 
N3T O2A    O2A    O 0  1 N N N 21.634 75.722 19.051 -3.990 1.102  0.231  O2A    N3T 21 
N3T O3A    O3A    O 0  1 N N N 21.596 77.773 20.434 -5.126 -0.933 -0.738 O3A    N3T 22 
N3T PB     PB     P 0  1 N N N 23.028 78.397 20.102 -6.385 -0.254 0.001  PB     N3T 23 
N3T O1B    O1B    O 0  1 N N N 22.950 79.807 20.489 -7.712 -0.484 -0.880 O1B    N3T 24 
N3T O2B    O2B    O -1 1 N N N 23.110 78.066 18.647 -6.573 -0.896 1.393  O2B    N3T 25 
N3T O3B    O3B    O 0  1 N N N 23.879 77.553 20.933 -6.130 1.262  0.163  O3B    N3T 26 
N3T HM21   1HM2   H 0  0 N N N 12.236 72.773 25.296 8.843  -2.476 -0.610 HM21   N3T 27 
N3T HM22   2HM2   H 0  0 N N N 13.057 71.157 25.180 7.650  -3.029 -1.810 HM22   N3T 28 
N3T HM23   3HM2   H 0  0 N N N 12.490 71.674 26.720 8.491  -1.478 -2.041 HM23   N3T 29 
N3T "H3'"  "H3'"  H 0  1 N N N 13.728 74.692 25.891 7.879  0.476  -0.749 "H3'"  N3T 30 
N3T HN41   1HN4   H 0  0 N N N 16.909 75.923 27.035 6.804  2.455  0.216  HN41   N3T 31 
N3T HN42   2HN4   H 0  0 N N N 15.268 76.049 27.314 5.351  2.365  1.053  HN42   N3T 32 
N3T "H6'"  "H6'"  H 0  1 N N N 17.171 71.483 27.514 4.163  -2.180 0.982  "H6'"  N3T 33 
N3T "H7'1" "1H7'" H 0  0 N N N 18.283 74.527 27.932 3.387  -0.311 2.262  "H7'1" N3T 34 
N3T "H7'2" "2H7'" H 0  0 N N N 18.864 73.008 27.408 4.241  1.249  2.206  "H7'2" N3T 35 
N3T H2     H2     H 0  1 N N N 18.332 76.477 26.261 3.630  2.954  0.560  H2     N3T 36 
N3T HM41   1HM4   H 0  0 N N N 20.579 71.763 24.557 2.502  -1.906 0.056  HM41   N3T 37 
N3T HM42   2HM4   H 0  0 N N N 20.312 72.211 26.287 2.164  -1.368 1.719  HM42   N3T 38 
N3T HM43   3HM4   H 0  0 N N N 18.934 71.872 25.297 0.820  -1.666 0.590  HM43   N3T 39 
N3T H61    1H6    H 0  1 N N N 21.490 73.136 23.082 -0.381 0.405  -2.262 H61    N3T 40 
N3T H62    2H6    H 0  1 N N N 20.131 73.485 22.090 0.032  -1.109 -1.422 H62    N3T 41 
N3T H71    1H7    H 0  1 N N N 22.416 75.564 22.518 -1.237 -0.350 0.569  H71    N3T 42 
N3T H72    2H7    H 0  1 N N N 22.465 74.491 21.306 -1.650 1.164  -0.271 H72    N3T 43 
N3T HOA2   2HOA   H 0  0 N N N 21.740 76.245 18.265 ?      ?      ?      HOA2   N3T 44 
N3T HOB3   3HOB   H 0  0 N N N 24.730 77.924 20.735 ?      ?      ?      HOB3   N3T 45 
# 
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 
N3T "N1'" "C2'"  DOUB Y N 1  
N3T "N1'" "C6'"  SING Y N 2  
N3T "C2'" CM2    SING N N 3  
N3T "C2'" "C3'"  SING Y N 4  
N3T CM2   HM21   SING N N 5  
N3T CM2   HM22   SING N N 6  
N3T CM2   HM23   SING N N 7  
N3T "C3'" "C4'"  DOUB Y N 8  
N3T "C3'" "H3'"  SING N N 9  
N3T "C4'" "N4'"  SING N N 10 
N3T "C4'" "C5'"  SING Y N 11 
N3T "N4'" HN41   SING N N 12 
N3T "N4'" HN42   SING N N 13 
N3T "C5'" "C6'"  DOUB Y N 14 
N3T "C5'" "C7'"  SING N N 15 
N3T "C6'" "H6'"  SING N N 16 
N3T "C7'" N3     SING N N 17 
N3T "C7'" "H7'1" SING N N 18 
N3T "C7'" "H7'2" SING N N 19 
N3T N3    C2     DOUB Y N 20 
N3T N3    C4     SING Y N 21 
N3T C2    S1     SING Y N 22 
N3T C2    H2     SING N N 23 
N3T S1    C5     SING Y N 24 
N3T C5    C4     DOUB Y N 25 
N3T C5    C6     SING N N 26 
N3T C4    CM4    SING N N 27 
N3T CM4   HM41   SING N N 28 
N3T CM4   HM42   SING N N 29 
N3T CM4   HM43   SING N N 30 
N3T C6    C7     SING N N 31 
N3T C6    H61    SING N N 32 
N3T C6    H62    SING N N 33 
N3T C7    O7     SING N N 34 
N3T C7    H71    SING N N 35 
N3T C7    H72    SING N N 36 
N3T O7    PA     SING N N 37 
N3T PA    O1A    DOUB N N 38 
N3T PA    O2A    SING N N 39 
N3T PA    O3A    SING N N 40 
N3T O2A   HOA2   SING N N 41 
N3T O3A   PB     SING N N 42 
N3T PB    O1B    DOUB N N 43 
N3T PB    O2B    SING N N 44 
N3T PB    O3B    SING N N 45 
N3T O3B   HOB3   SING N N 46 
# 
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 
N3T InChI            InChI                1.02b InChI=1/C13H19N3O7P2S/c1-9-5-12(14)11(6-15-9)7-16-8-26-13(10(16)2)3-4-22-25(20,21)23-24(17,18)19/h5-6,8H,3-4,7H2,1-2H3,(H4-,14,15,17,18,19,20,21)/f/h17,20H,14H2 
N3T InChIKey         InChI                1.02b NWZZJKMZTWGIFE-WFRGSELZCA                                                                                                                                        
N3T SMILES_CANONICAL CACTVS               3.341 Cc1cc(N)c(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)([O-])=O)c2C)cn1                                                                                                       
N3T SMILES           CACTVS               3.341 Cc1cc(N)c(C[n+]2csc(CCO[P](O)(=O)O[P](O)([O-])=O)c2C)cn1                                                                                                         
N3T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(c(cn1)C[n+]2csc(c2C)CCO[P@](=O)(O)O[P@@](=O)(O)[O-])N                                                                                                      
N3T SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(c(cn1)C[n+]2csc(c2C)CCOP(=O)(O)OP(=O)(O)[O-])N                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           N3T 
_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-6-methyl-pyridin-3-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] hydrogen phosphate" 
# 
