data_FTP
# 
_chem_comp.id                                    FTP 
_chem_comp.name                                  3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4-METHYL-5-(2-PHOSPHONATOOXY-ETHYL)-THIAZOL-3-IUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 F3 N4 O4 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "TRIFLUORO-THIAMIN PHOSPHATE" 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2000-11-14 
_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                        397.290 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FTP 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        1G4T 
_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 
FTP N1A  N1A  N 0  1 Y N N 61.491 36.673 15.553 -3.634 1.318  0.684  N1A  FTP 1  
FTP C2A  C2A  C 0  1 Y N N 60.198 36.837 16.017 -4.552 0.585  0.087  C2A  FTP 2  
FTP CM2  CM2  C 0  1 N N N 59.620 38.173 15.904 -5.775 1.261  -0.478 CM2  FTP 3  
FTP N3A  N3A  N 0  1 Y N N 59.502 35.855 16.571 -4.431 -0.722 -0.029 N3A  FTP 4  
FTP C4A  C4A  C 0  1 Y N N 60.080 34.606 16.711 -3.363 -1.350 0.453  C4A  FTP 5  
FTP N4A  N4A  N 0  1 N N N 59.338 33.657 17.281 -3.239 -2.724 0.330  N4A  FTP 6  
FTP C5A  C5A  C 0  1 Y N N 61.453 34.376 16.258 -2.374 -0.604 1.097  C5A  FTP 7  
FTP C6A  C6A  C 0  1 Y N N 62.091 35.449 15.682 -2.544 0.763  1.195  C6A  FTP 8  
FTP C7A  C7A  C 0  1 N N N 62.195 33.044 16.404 -1.149 -1.273 1.665  C7A  FTP 9  
FTP N3   N3   N 1  1 Y N N 63.362 33.227 17.466 -0.144 -1.429 0.610  N3   FTP 10 
FTP C2   C2   C 0  1 Y N N 64.631 33.509 17.108 -0.082 -2.560 -0.054 C2   FTP 11 
FTP S1   S1   S 0  1 Y N N 65.676 33.795 18.390 1.224  -2.264 -1.159 S1   FTP 12 
FTP C5   C5   C 0  1 Y N N 64.370 33.528 19.505 1.594  -0.595 -0.637 C5   FTP 13 
FTP C4   C4   C 0  1 Y N N 63.193 33.230 18.836 0.670  -0.430 0.343  C4   FTP 14 
FTP CM4  CM4  C 0  1 N N N 61.866 32.939 19.501 0.581  0.864  1.110  CM4  FTP 15 
FTP C6   C6   C 0  1 N N N 64.554 33.621 21.018 2.642  0.362  -1.144 C6   FTP 16 
FTP C7   C7   C 0  1 N N N 64.828 34.944 21.670 3.933  0.175  -0.346 C7   FTP 17 
FTP O7   O7   O 0  1 N N N 64.944 34.693 23.101 4.927  1.083  -0.826 O7   FTP 18 
FTP P1   P1   P 0  1 N N N 65.870 35.607 24.041 6.251  0.832  0.054  P1   FTP 19 
FTP O1   O1   O -1 1 N N N 67.222 35.430 23.435 6.795  -0.612 -0.221 O1   FTP 20 
FTP O2   O2   O 0  1 N N N 65.680 35.165 25.437 7.344  1.885  -0.336 O2   FTP 21 
FTP O3   O3   O -1 1 N N N 65.301 37.098 23.921 5.903  0.979  1.574  O3   FTP 22 
FTP F1   F1   F 0  1 N N N 58.314 38.155 16.086 -5.551 2.640  -0.557 F1   FTP 23 
FTP F2   F2   F 0  1 N N N 59.876 38.739 14.738 -6.036 0.757  -1.757 F2   FTP 24 
FTP F3   F3   F 0  1 N N N 60.141 38.903 16.869 -6.871 1.013  0.354  F3   FTP 25 
FTP H4A1 1H4A H 0  0 N N N 59.764 32.736 17.384 -3.935 -3.236 -0.111 H4A1 FTP 26 
FTP H4A2 2H4A H 0  0 N N N 58.454 33.568 16.779 -2.456 -3.175 0.684  H4A2 FTP 27 
FTP H6A1 1H6A H 0  0 N N N 63.121 35.323 15.309 -1.797 1.373  1.683  H6A1 FTP 28 
FTP H7A1 1H7A H 0  0 N N N 61.512 32.200 16.660 -1.419 -2.253 2.058  H7A1 FTP 29 
FTP H7A2 2H7A H 0  0 N N N 62.563 32.651 15.427 -0.739 -0.660 2.468  H7A2 FTP 30 
FTP H21  1H2  H 0  1 N N N 64.780 33.506 16.015 -0.685 -3.448 0.060  H21  FTP 31 
FTP HM41 1HM4 H 0  0 N N N 61.729 32.941 20.607 -0.184 1.500  0.664  HM41 FTP 32 
FTP HM42 2HM4 H 0  0 N N N 61.115 33.641 19.070 0.320  0.655  2.147  HM42 FTP 33 
FTP HM43 3HM4 H 0  0 N N N 61.512 31.951 19.122 1.544  1.375  1.074  HM43 FTP 34 
FTP H61  1H6  H 0  1 N N N 63.660 33.168 21.507 2.835  0.164  -2.199 H61  FTP 35 
FTP H62  2H6  H 0  1 N N N 65.359 32.910 21.316 2.287  1.386  -1.026 H62  FTP 36 
FTP H71  1H7  H 0  1 N N N 65.714 35.469 21.242 3.740  0.372  0.709  H71  FTP 37 
FTP H72  2H7  H 0  1 N N N 64.069 35.722 21.420 4.289  -0.849 -0.464 H72  FTP 38 
# 
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 
FTP N1A C2A  DOUB Y N 1  
FTP N1A C6A  SING Y N 2  
FTP C2A CM2  SING N N 3  
FTP C2A N3A  SING Y N 4  
FTP CM2 F1   SING N N 5  
FTP CM2 F2   SING N N 6  
FTP CM2 F3   SING N N 7  
FTP N3A C4A  DOUB Y N 8  
FTP C4A N4A  SING N N 9  
FTP C4A C5A  SING Y N 10 
FTP N4A H4A1 SING N N 11 
FTP N4A H4A2 SING N N 12 
FTP C5A C6A  DOUB Y N 13 
FTP C5A C7A  SING N N 14 
FTP C6A H6A1 SING N N 15 
FTP C7A N3   SING N N 16 
FTP C7A H7A1 SING N N 17 
FTP C7A H7A2 SING N N 18 
FTP N3  C2   DOUB Y N 19 
FTP N3  C4   SING Y N 20 
FTP C2  S1   SING Y N 21 
FTP C2  H21  SING N N 22 
FTP S1  C5   SING Y N 23 
FTP C5  C4   DOUB Y N 24 
FTP C5  C6   SING N N 25 
FTP C4  CM4  SING N N 26 
FTP CM4 HM41 SING N N 27 
FTP CM4 HM42 SING N N 28 
FTP CM4 HM43 SING N N 29 
FTP C6  C7   SING N N 30 
FTP C6  H61  SING N N 31 
FTP C6  H62  SING N N 32 
FTP C7  O7   SING N N 33 
FTP C7  H71  SING N N 34 
FTP C7  H72  SING N N 35 
FTP O7  P1   SING N N 36 
FTP P1  O1   SING N N 37 
FTP P1  O2   DOUB N N 38 
FTP P1  O3   SING N N 39 
# 
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 
FTP SMILES           ACDLabs              10.04 FC(F)(F)c1nc(c(cn1)C[n+]2c(c(sc2)CCOP([O-])([O-])=O)C)N                                                                                                               
FTP InChI            InChI                1.02b InChI=1/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p-1/fC12H13F3N4O4PS/h16H2/q-1 
FTP InChIKey         InChI                1.02b ZIBIECXVPMYJCV-ABICUCSDCC                                                                                                                                             
FTP SMILES_CANONICAL CACTVS               3.341 Cc1c(CCO[P]([O-])([O-])=O)sc[n+]1Cc2cnc(nc2N)C(F)(F)F                                                                                                                 
FTP SMILES           CACTVS               3.341 Cc1c(CCO[P]([O-])([O-])=O)sc[n+]1Cc2cnc(nc2N)C(F)(F)F                                                                                                                 
FTP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2N)C(F)(F)F)CCOP(=O)([O-])[O-]                                                                                                                   
FTP SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2N)C(F)(F)F)CCOP(=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 
FTP "SYSTEMATIC NAME" ACDLabs              10.04 "2-(3-{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl}-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl phosphate" 
FTP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[3-[[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphate" 
# 
