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 2011-06-04 _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 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" N3T InChI InChI 1.03 "InChI=1S/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)" N3T InChIKey InChI 1.03 NWZZJKMZTWGIFE-UHFFFAOYSA-N # 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 N3T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-[3-[(4-amino-6-methyl-pyridin-3-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] hydrogen 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 N3T "Create component" 1999-07-08 RCSB N3T "Modify descriptor" 2011-06-04 RCSB #