data_N1T
# 
_chem_comp.id                                    N1T 
_chem_comp.name                                  
;1'-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                     N1T 
_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        1TKB 
_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 
N1T "C1'"  "C1'"  C 0  1 Y N N 15.151 71.652 26.562 6.011  2.177  0.117  "C1'"  N1T 1  
N1T "C2'"  "C2'"  C 0  1 Y N N 14.181 72.603 26.086 7.027  1.357  0.565  "C2'"  N1T 2  
N1T CM2    CM2    C 0  1 N N N 12.832 72.133 25.759 8.173  1.949  1.343  CM2    N1T 3  
N1T "N3'"  "N3'"  N 0  1 Y N N 14.452 73.907 26.167 7.010  0.061  0.316  "N3'"  N1T 4  
N1T "C4'"  "C4'"  C 0  1 Y N N 15.729 74.334 26.368 6.020  -0.503 -0.359 "C4'"  N1T 5  
N1T "N4'"  "N4'"  N 0  1 N N N 15.854 75.614 26.424 6.040  -1.873 -0.594 "N4'"  N1T 6  
N1T "C5'"  "C5'"  C 0  1 Y N N 16.808 73.446 26.679 4.964  0.263  -0.840 "C5'"  N1T 7  
N1T "C6'"  "C6'"  C 0  1 Y N N 16.490 72.143 26.857 4.957  1.626  -0.600 "C6'"  N1T 8  
N1T "C7'"  "C7'"  C 0  1 N N N 18.173 73.933 27.146 3.842  -0.381 -1.613 "C7'"  N1T 9  
N1T N3     N3     N 1  1 Y N N 19.073 74.519 26.085 2.844  -0.908 -0.679 N3     N1T 10 
N1T C2     C2     C 0  1 Y N N 18.949 75.774 25.656 2.917  -2.164 -0.303 C2     N1T 11 
N1T S1     S1     S 0  1 Y N N 19.764 76.041 24.224 1.559  -2.303 0.771  S1     N1T 12 
N1T C5     C5     C 0  1 Y N N 20.226 74.402 24.163 0.980  -0.618 0.630  C5     N1T 13 
N1T C4     C4     C 0  1 Y N N 19.889 73.760 25.334 1.898  -0.110 -0.231 C4     N1T 14 
N1T CM4    CM4    C 0  1 N N N 19.910 72.268 25.541 1.830  1.330  -0.670 CM4    N1T 15 
N1T C6     C6     C 0  1 N N N 20.594 73.770 22.844 -0.197 0.053  1.290  C6     N1T 16 
N1T C7     C7     C 0  1 N N N 21.626 74.486 22.024 -1.434 -0.099 0.402  C7     N1T 17 
N1T O7     O7     O 0  1 N N N 20.810 75.484 21.438 -2.550 0.537  1.027  O7     N1T 18 
N1T PA     PA     P 0  1 N N S 20.948 76.243 20.066 -3.810 0.339  0.044  PA     N1T 19 
N1T O1A    O1A    O 0  1 N N N 19.530 76.603 19.735 -3.544 1.127  -1.334 O1A    N1T 20 
N1T O2A    O2A    O 0  1 N N N 21.744 75.568 18.989 -3.992 -1.103 -0.239 O2A    N1T 21 
N1T O3A    O3A    O 0  1 N N N 21.721 77.604 20.309 -5.136 0.919  0.748  O3A    N1T 22 
N1T PB     PB     P 0  1 N N N 23.112 78.223 19.944 -6.393 0.241  0.004  PB     N1T 23 
N1T O1B    O1B    O 0  1 N N N 22.875 79.492 20.629 -7.721 0.457  0.888  O1B    N1T 24 
N1T O2B    O2B    O -1 1 N N N 23.120 78.037 18.462 -6.585 0.894  -1.383 O2B    N1T 25 
N1T O3B    O3B    O 0  1 N N N 24.111 77.358 20.572 -6.132 -1.272 -0.171 O3B    N1T 26 
N1T "H1'"  "H1'"  H 0  1 N N N 14.879 70.591 26.695 6.035  3.237  0.322  "H1'"  N1T 27 
N1T HM21   1HM2   H 0  0 N N N 12.080 72.869 25.390 7.936  1.935  2.407  HM21   N1T 28 
N1T HM22   2HM2   H 0  0 N N N 12.909 71.299 25.023 9.075  1.364  1.163  HM22   N1T 29 
N1T HM23   3HM2   H 0  0 N N N 12.411 71.602 26.644 8.338  2.978  1.021  HM23   N1T 30 
N1T HN41   1HN4   H 0  0 N N N 16.810 75.933 26.574 5.319  -2.290 -1.092 HN41   N1T 31 
N1T HN42   2HN4   H 0  0 N N N 15.231 76.002 27.132 6.774  -2.412 -0.261 HN42   N1T 32 
N1T "H6'"  "H6'"  H 0  1 N N N 17.301 71.497 27.233 4.150  2.246  -0.960 "H6'"  N1T 33 
N1T "H7'1" "1H7'" H 0  0 N N N 18.047 74.663 27.978 3.376  0.360  -2.263 "H7'1" N1T 34 
N1T "H7'2" "2H7'" H 0  0 N N N 18.704 73.109 27.678 4.240  -1.196 -2.218 "H7'2" N1T 35 
N1T H2     H2     H 0  1 N N N 18.337 76.418 26.309 3.636  -2.917 -0.589 H2     N1T 36 
N1T HM41   1HM4   H 0  0 N N N 20.587 71.638 24.917 2.486  1.933  -0.042 HM41   N1T 37 
N1T HM42   2HM4   H 0  0 N N N 20.119 72.060 26.616 2.150  1.408  -1.709 HM42   N1T 38 
N1T HM43   3HM4   H 0  0 N N N 18.869 71.879 25.440 0.806  1.690  -0.577 HM43   N1T 39 
N1T H61    1H6    H 0  1 N N N 20.912 72.714 23.009 -0.385 -0.411 2.258  H61    N1T 40 
N1T H62    2H6    H 0  1 N N N 19.674 73.611 22.234 0.021  1.112  1.430  H62    N1T 41 
N1T H71    1H7    H 0  1 N N N 22.523 74.850 22.576 -1.246 0.365  -0.566 H71    N1T 42 
N1T H72    2H7    H 0  1 N N N 22.211 73.855 21.315 -1.652 -1.158 0.261  H72    N1T 43 
N1T HOA2   2HOA   H 0  0 N N N 21.827 76.026 18.160 ?      ?      ?      HOA2   N1T 44 
N1T HOB3   3HOB   H 0  0 N N N 24.955 77.733 20.350 ?      ?      ?      HOB3   N1T 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 
N1T "C1'" "C2'"  SING Y N 1  
N1T "C1'" "C6'"  DOUB Y N 2  
N1T "C1'" "H1'"  SING N N 3  
N1T "C2'" CM2    SING N N 4  
N1T "C2'" "N3'"  DOUB Y N 5  
N1T CM2   HM21   SING N N 6  
N1T CM2   HM22   SING N N 7  
N1T CM2   HM23   SING N N 8  
N1T "N3'" "C4'"  SING Y N 9  
N1T "C4'" "N4'"  SING N N 10 
N1T "C4'" "C5'"  DOUB Y N 11 
N1T "N4'" HN41   SING N N 12 
N1T "N4'" HN42   SING N N 13 
N1T "C5'" "C6'"  SING Y N 14 
N1T "C5'" "C7'"  SING N N 15 
N1T "C6'" "H6'"  SING N N 16 
N1T "C7'" N3     SING N N 17 
N1T "C7'" "H7'1" SING N N 18 
N1T "C7'" "H7'2" SING N N 19 
N1T N3    C2     DOUB Y N 20 
N1T N3    C4     SING Y N 21 
N1T C2    S1     SING Y N 22 
N1T C2    H2     SING N N 23 
N1T S1    C5     SING Y N 24 
N1T C5    C4     DOUB Y N 25 
N1T C5    C6     SING N N 26 
N1T C4    CM4    SING N N 27 
N1T CM4   HM41   SING N N 28 
N1T CM4   HM42   SING N N 29 
N1T CM4   HM43   SING N N 30 
N1T C6    C7     SING N N 31 
N1T C6    H61    SING N N 32 
N1T C6    H62    SING N N 33 
N1T C7    O7     SING N N 34 
N1T C7    H71    SING N N 35 
N1T C7    H72    SING N N 36 
N1T O7    PA     SING N N 37 
N1T PA    O1A    DOUB N N 38 
N1T PA    O2A    SING N N 39 
N1T PA    O3A    SING N N 40 
N1T O2A   HOA2   SING N N 41 
N1T O3A   PB     SING N N 42 
N1T PB    O1B    DOUB N N 43 
N1T PB    O2B    SING N N 44 
N1T PB    O3B    SING N N 45 
N1T 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 
N1T InChI            InChI                1.02b InChI=1/C13H19N3O7P2S/c1-9-3-4-11(13(14)15-9)7-16-8-26-12(10(16)2)5-6-22-25(20,21)23-24(17,18)19/h3-4,8H,5-7H2,1-2H3,(H4-,14,15,17,18,19,20,21)/f/h17,20H,14H2 
N1T InChIKey         InChI                1.02b JHNXLHRDUXBCJW-WFRGSELZCU                                                                                                                                      
N1T SMILES_CANONICAL CACTVS               3.341 Cc1ccc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1                                                                                                     
N1T SMILES           CACTVS               3.341 Cc1ccc(C[n+]2csc(CCO[P](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1                                                                                                       
N1T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(n1)N)C[n+]2csc(c2C)CCO[P@](=O)(O)O[P@@](=O)(O)[O-]                                                                                                    
N1T SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(n1)N)C[n+]2csc(c2C)CCOP(=O)(O)OP(=O)(O)[O-]                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           N1T 
_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-[(2-amino-6-methyl-pyridin-3-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] hydrogen phosphate" 
# 
