data_M6T # _chem_comp.id M6T _chem_comp.name ;6'-METHYL-THIAMIN DIPHOSPHATE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 N4 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 438.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M6T _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 1TKC _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 M6T "N1'" "N1'" N 0 1 Y N N -3.111 60.821 20.064 6.024 2.091 0.039 "N1'" M6T 1 M6T "C2'" "C2'" C 0 1 Y N N -2.241 59.851 20.377 7.052 1.374 -0.368 "C2'" M6T 2 M6T CM2 CM2 C 0 1 N N N -0.904 60.264 20.821 8.248 2.077 -0.957 CM2 M6T 3 M6T "N3'" "N3'" N 0 1 Y N N -2.610 58.601 20.455 7.061 0.060 -0.279 "N3'" M6T 4 M6T "C4'" "C4'" C 0 1 Y N N -3.820 58.246 19.937 6.026 -0.593 0.241 "C4'" M6T 5 M6T "N4'" "N4'" N 0 1 N N N -4.114 56.979 19.983 6.041 -1.974 0.338 "N4'" M6T 6 M6T "C5'" "C5'" C 0 1 Y N N -4.752 59.221 19.507 4.920 0.137 0.682 "C5'" M6T 7 M6T "C6'" "C6'" C 0 1 Y N N -4.360 60.514 19.649 4.953 1.513 0.563 "C6'" M6T 8 M6T "C7'" "C7'" C 0 1 N N N -6.164 58.860 19.091 3.721 -0.559 1.272 "C7'" M6T 9 M6T N3 N3 N 1 1 Y N N -6.131 58.143 17.771 2.720 -0.780 0.224 N3 M6T 10 M6T C2 C2 C 0 1 Y N N -6.314 56.819 17.651 3.014 -0.477 -1.019 C2 M6T 11 M6T S1 S1 S 0 1 Y N N -6.236 56.302 16.038 1.554 -0.907 -1.855 S1 M6T 12 M6T C5 C5 C 0 1 Y N N -5.780 57.903 15.589 0.633 -1.477 -0.434 C5 M6T 13 M6T C4 C4 C 0 1 Y N N -6.054 58.771 16.598 1.548 -1.284 0.550 C4 M6T 14 M6T CM4 CM4 C 0 1 N N N -6.081 60.252 16.493 1.227 -1.629 1.981 CM4 M6T 15 M6T CM6 CM6 C 0 1 N N N -5.313 61.635 19.500 3.784 2.346 1.024 CM6 M6T 16 M6T C6 C6 C 0 1 N N N -5.428 58.238 14.172 -0.768 -2.025 -0.352 C6 M6T 17 M6T C7 C7 C 0 1 N N N -5.406 57.028 13.261 -1.752 -0.876 -0.119 C7 M6T 18 M6T O7 O7 O 0 1 N N N -4.817 57.396 12.008 -3.081 -1.396 -0.041 O7 M6T 19 M6T PA PA P 0 1 N N S -3.879 56.364 11.329 -4.058 -0.140 0.204 PA M6T 20 M6T O1A O1A O 0 1 N N N -2.562 56.207 11.978 -3.738 0.518 1.638 O1A M6T 21 M6T O2A O2A O 0 1 N N N -3.786 56.806 9.899 -3.844 0.867 -0.859 O2A M6T 22 M6T O3A O3A O 0 1 N N N -4.584 54.927 11.282 -5.589 -0.637 0.172 O3A M6T 23 M6T PB PB P 0 1 N N N -5.484 54.175 10.222 -6.495 0.664 -0.113 PB M6T 24 M6T O1B O1B O 0 1 N N N -4.744 54.460 8.950 -7.975 0.202 -0.547 O1B M6T 25 M6T O2B O2B O 0 1 N N N -6.720 54.939 10.340 -6.578 1.524 1.167 O2B M6T 26 M6T O3B O3B O -1 1 N N N -5.596 52.773 10.596 -5.860 1.494 -1.251 O3B M6T 27 M6T HM21 1HM2 H 0 0 N N N -0.180 59.456 21.081 8.956 2.317 -0.164 HM21 M6T 28 M6T HM22 2HM2 H 0 0 N N N -0.450 60.934 20.054 8.728 1.427 -1.688 HM22 M6T 29 M6T HM23 3HM2 H 0 0 N N N -1.000 60.966 21.681 7.924 2.996 -1.446 HM23 M6T 30 M6T HN41 1HN4 H 0 0 N N N -5.019 56.713 19.595 5.312 -2.438 0.779 HN41 M6T 31 M6T HN42 2HN4 H 0 0 N N N -4.036 56.641 20.942 6.781 -2.479 -0.036 HN42 M6T 32 M6T "H7'1" "1H7'" H 0 0 N N N -6.697 58.273 19.875 4.026 -1.518 1.690 "H7'1" M6T 33 M6T "H7'2" "2H7'" H 0 0 N N N -6.837 59.748 19.070 3.291 0.061 2.059 "H7'2" M6T 34 M6T H2 H2 H 0 1 N N N -6.481 56.300 18.610 3.929 -0.066 -1.419 H2 M6T 35 M6T HM41 1HM4 H 0 0 N N N -6.016 60.777 15.511 1.596 -2.629 2.206 HM41 M6T 36 M6T HM42 2HM4 H 0 0 N N N -7.000 60.612 17.011 1.704 -0.907 2.645 HM42 M6T 37 M6T HM43 3HM4 H 0 0 N N N -5.271 60.653 17.146 0.147 -1.599 2.128 HM43 M6T 38 M6T HM61 1HM6 H 0 0 N N N -6.343 61.381 19.157 3.083 2.476 0.199 HM61 M6T 39 M6T HM62 2HM6 H 0 0 N N N -5.368 62.205 20.456 3.283 1.843 1.851 HM62 M6T 40 M6T HM63 3HM6 H 0 0 N N N -4.876 62.407 18.824 4.142 3.321 1.354 HM63 M6T 41 M6T H61 1H6 H 0 1 N N N -6.107 59.025 13.769 -1.016 -2.531 -1.285 H61 M6T 42 M6T H62 2H6 H 0 1 N N N -4.459 58.789 14.123 -0.834 -2.732 0.474 H62 M6T 43 M6T H71 1H7 H 0 1 N N N -4.895 56.154 13.729 -1.505 -0.370 0.814 H71 M6T 44 M6T H72 2H7 H 0 1 N N N -6.415 56.571 13.137 -1.687 -0.168 -0.945 H72 M6T 45 M6T HOA2 2HOA H 0 0 N N N -3.211 56.173 9.483 ? ? ? HOA2 M6T 46 M6T HOB2 2HOB H 0 0 N N N -7.260 54.487 9.703 ? ? ? HOB2 M6T 47 # 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 M6T "N1'" "C2'" DOUB Y N 1 M6T "N1'" "C6'" SING Y N 2 M6T "C2'" CM2 SING N N 3 M6T "C2'" "N3'" SING Y N 4 M6T CM2 HM21 SING N N 5 M6T CM2 HM22 SING N N 6 M6T CM2 HM23 SING N N 7 M6T "N3'" "C4'" DOUB Y N 8 M6T "C4'" "N4'" SING N N 9 M6T "C4'" "C5'" SING Y N 10 M6T "N4'" HN41 SING N N 11 M6T "N4'" HN42 SING N N 12 M6T "C5'" "C6'" DOUB Y N 13 M6T "C5'" "C7'" SING N N 14 M6T "C6'" CM6 SING N N 15 M6T "C7'" N3 SING N N 16 M6T "C7'" "H7'1" SING N N 17 M6T "C7'" "H7'2" SING N N 18 M6T N3 C2 DOUB Y N 19 M6T N3 C4 SING Y N 20 M6T C2 S1 SING Y N 21 M6T C2 H2 SING N N 22 M6T S1 C5 SING Y N 23 M6T C5 C4 DOUB Y N 24 M6T C5 C6 SING N N 25 M6T C4 CM4 SING N N 26 M6T CM4 HM41 SING N N 27 M6T CM4 HM42 SING N N 28 M6T CM4 HM43 SING N N 29 M6T CM6 HM61 SING N N 30 M6T CM6 HM62 SING N N 31 M6T CM6 HM63 SING N N 32 M6T C6 C7 SING N N 33 M6T C6 H61 SING N N 34 M6T C6 H62 SING N N 35 M6T C7 O7 SING N N 36 M6T C7 H71 SING N N 37 M6T C7 H72 SING N N 38 M6T O7 PA SING N N 39 M6T PA O1A DOUB N N 40 M6T PA O2A SING N N 41 M6T PA O3A SING N N 42 M6T O2A HOA2 SING N N 43 M6T O3A PB SING N N 44 M6T PB O1B DOUB N N 45 M6T PB O2B SING N N 46 M6T PB O3B SING N N 47 M6T O2B HOB2 SING N N 48 # 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 M6T SMILES_CANONICAL CACTVS 3.341 "Cc1nc(C)c(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1" M6T SMILES CACTVS 3.341 "Cc1nc(C)c(C[n+]2csc(CCO[P](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1" M6T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(nc(n1)C)N)C[n+]2csc(c2C)CCO[P@](=O)(O)O[P@](=O)(O)[O-]" M6T SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(nc(n1)C)N)C[n+]2csc(c2C)CCOP(=O)(O)OP(=O)(O)[O-]" M6T InChI InChI 1.03 "InChI=1S/C13H20N4O7P2S/c1-8-11(13(14)16-10(3)15-8)6-17-7-27-12(9(17)2)4-5-23-26(21,22)24-25(18,19)20/h7H,4-6H2,1-3H3,(H4-,14,15,16,18,19,20,21,22)" M6T InChIKey InChI 1.03 XTYXJYCWAJSHCY-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 M6T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-[3-[(4-amino-2,6-dimethyl-pyrimidin-5-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 M6T "Create component" 1999-07-08 RCSB M6T "Modify descriptor" 2011-06-04 RCSB #