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 2021-03-01 _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 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-]" FTP InChI InChI 1.03 "InChI=1S/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" FTP InChIKey InChI 1.03 ZIBIECXVPMYJCV-UHFFFAOYSA-M # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FTP "Create component" 2000-11-14 RCSB FTP "Modify descriptor" 2011-06-04 RCSB FTP "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FTP _pdbx_chem_comp_synonyms.name "TRIFLUORO-THIAMIN PHOSPHATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##