data_TDM # _chem_comp.id TDM _chem_comp.name ;2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H22 N4 O8 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-HYDROXYETHYLTHIAMIN DIPHOSPHATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-12-01 _chem_comp.pdbx_modified_date 2020-06-17 _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 468.359 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TDM _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 2EZT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 TDM O1A O1A O 0 1 N N N 85.010 62.843 -0.243 -3.882 -0.421 1.091 O1A TDM 1 TDM PA PA P 0 1 N N R 83.744 62.647 0.561 -4.124 0.010 -0.304 PA TDM 2 TDM O2A O2A O 0 1 N N N 83.390 63.702 1.561 -4.358 1.603 -0.340 O2A TDM 3 TDM O3A O3A O 0 1 N N N 83.856 61.279 1.377 -5.430 -0.737 -0.877 O3A TDM 4 TDM PB PB P 0 1 N N N 84.545 59.867 1.019 -6.556 -0.652 0.270 PB TDM 5 TDM O2B O2B O 0 1 N N N 85.411 59.603 2.261 -7.251 0.799 0.235 O2B TDM 6 TDM O3B O3B O 0 1 N N N 85.360 59.999 -0.258 -7.669 -1.787 0.014 O3B TDM 7 TDM O1B O1B O 0 1 N N N 83.324 58.982 0.960 -5.929 -0.867 1.594 O1B TDM 8 TDM O7 O7 O 0 1 N N N 82.478 62.438 -0.362 -2.849 -0.366 -1.212 O7 TDM 9 TDM C7 C7 C 0 1 N N N 81.194 62.229 0.228 -1.708 0.228 -0.588 C7 TDM 10 TDM C6 C6 C 0 1 N N N 80.357 61.668 -0.912 -0.455 -0.093 -1.405 C6 TDM 11 TDM C5 C5 C 0 1 N N N 78.864 61.856 -0.727 0.747 0.532 -0.747 C5 TDM 12 TDM S1 S1 S 0 1 N N N 78.132 61.030 0.627 1.375 2.194 -0.918 S1 TDM 13 TDM C2 C2 C 0 1 N N N 76.545 61.631 0.144 2.773 2.048 0.185 C2 TDM 14 TDM C27 C27 C 0 1 N N N 75.387 61.178 1.003 3.688 2.961 0.518 C27 TDM 15 TDM C29 C29 C 0 1 N N N 75.613 60.272 2.176 3.718 4.291 -0.191 C29 TDM 16 TDM O28 O28 O 0 1 N N N 74.132 61.577 0.788 4.597 2.691 1.500 O28 TDM 17 TDM N3 N3 N 0 1 N N N 76.617 62.449 -0.969 2.654 0.715 0.602 N3 TDM 18 TDM C4 C4 C 0 1 N N N 77.897 62.578 -1.465 1.606 -0.015 0.108 C4 TDM 19 TDM CM4 CM4 C 0 1 N N N 78.265 63.388 -2.694 1.431 -1.451 0.530 CM4 TDM 20 TDM "C7'" C7* C 0 1 N N N 75.473 63.163 -1.583 3.610 0.128 1.544 "C7'" TDM 21 TDM "C5'" C5* C 0 1 Y N N 75.535 64.637 -1.112 4.428 -0.923 0.839 "C5'" TDM 22 TDM "C4'" C4* C 0 1 Y N N 75.320 65.034 0.226 5.285 -0.579 -0.209 "C4'" TDM 23 TDM "N4'" N4* N 0 1 N N N 75.028 64.151 1.222 5.402 0.739 -0.618 "N4'" TDM 24 TDM "N3'" N3* N 0 1 Y N N 75.390 66.350 0.566 5.993 -1.536 -0.801 "N3'" TDM 25 TDM "C2'" C2* C 0 1 Y N N 75.664 67.295 -0.360 5.884 -2.791 -0.414 "C2'" TDM 26 TDM CM2 CM2 C 0 1 N N N 75.744 68.728 0.080 6.700 -3.847 -1.114 CM2 TDM 27 TDM "N1'" N1* N 0 1 Y N N 75.875 66.958 -1.653 5.081 -3.148 0.568 "N1'" TDM 28 TDM "C6'" C6* C 0 1 Y N N 75.816 65.664 -2.029 4.346 -2.251 1.210 "C6'" TDM 29 TDM H2A H2A H 0 1 N N N 83.315 63.310 2.423 -4.512 1.842 -1.264 H2A TDM 30 TDM H2B H2B H 0 1 N N N 86.324 59.549 2.005 -7.647 0.898 -0.642 H2B TDM 31 TDM H3B H3B H 0 1 N N N 84.775 60.027 -1.006 -8.323 -1.702 0.722 H3B TDM 32 TDM H71 1H7 H 0 1 N N N 80.768 63.151 0.651 -1.597 -0.172 0.420 H71 TDM 33 TDM H72 2H7 H 0 1 N N N 81.249 61.524 1.070 -1.843 1.308 -0.538 H72 TDM 34 TDM H61 1H6 H 0 1 N N N 80.544 60.584 -0.946 -0.567 0.306 -2.413 H61 TDM 35 TDM H62 2H6 H 0 1 N N N 80.653 62.184 -1.838 -0.321 -1.174 -1.455 H62 TDM 36 TDM H291 1H29 H 0 0 N N N 74.780 60.378 2.887 4.527 4.900 0.213 H291 TDM 37 TDM H292 2H29 H 0 0 N N N 76.556 60.544 2.673 3.881 4.132 -1.257 H292 TDM 38 TDM H293 3H29 H 0 0 N N N 75.668 59.229 1.829 2.768 4.804 -0.041 H293 TDM 39 TDM H28 H28 H 0 1 N N N 73.683 61.672 1.620 4.523 3.400 2.152 H28 TDM 40 TDM HM41 1HM4 H 0 0 N N N 77.482 63.271 -3.458 0.534 -1.860 0.064 HM41 TDM 41 TDM HM42 2HM4 H 0 0 N N N 79.225 63.031 -3.094 2.299 -2.031 0.217 HM42 TDM 42 TDM HM43 3HM4 H 0 0 N N N 78.354 64.450 -2.421 1.332 -1.502 1.614 HM43 TDM 43 TDM "H7'1" 1H7* H 0 0 N N N 74.522 62.701 -1.280 4.270 0.908 1.925 "H7'1" TDM 44 TDM "H7'2" 2H7* H 0 0 N N N 75.541 63.113 -2.680 3.069 -0.328 2.373 "H7'2" TDM 45 TDM "H4'1" 1H4* H 0 0 N N N 75.754 64.172 1.909 5.967 0.964 -1.374 "H4'1" TDM 46 TDM "H4'2" 2H4* H 0 0 N N N 74.956 63.229 0.841 4.919 1.438 -0.149 "H4'2" TDM 47 TDM HM21 1HM2 H 0 0 N N N 74.866 69.276 -0.294 6.134 -4.243 -1.958 HM21 TDM 48 TDM HM22 2HM2 H 0 0 N N N 76.660 69.184 -0.322 7.630 -3.408 -1.475 HM22 TDM 49 TDM HM23 3HM2 H 0 0 N N N 75.764 68.774 1.179 6.925 -4.654 -0.417 HM23 TDM 50 TDM "H6'" H6* H 0 1 N N N 75.990 65.410 -3.064 3.692 -2.554 2.014 "H6'" TDM 51 # # 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 TDM O1A PA DOUB N N 1 TDM PA O2A SING N N 2 TDM PA O3A SING N N 3 TDM PA O7 SING N N 4 TDM O2A H2A SING N N 5 TDM O3A PB SING N N 6 TDM PB O2B SING N N 7 TDM PB O3B SING N N 8 TDM PB O1B DOUB N N 9 TDM O2B H2B SING N N 10 TDM O3B H3B SING N N 11 TDM O7 C7 SING N N 12 TDM C7 C6 SING N N 13 TDM C7 H71 SING N N 14 TDM C7 H72 SING N N 15 TDM C6 C5 SING N N 16 TDM C6 H61 SING N N 17 TDM C6 H62 SING N N 18 TDM C5 S1 SING N N 19 TDM C5 C4 DOUB N N 20 TDM S1 C2 SING N N 21 TDM C2 C27 DOUB N E 22 TDM C2 N3 SING N N 23 TDM C27 C29 SING N N 24 TDM C27 O28 SING N N 25 TDM C29 H291 SING N N 26 TDM C29 H292 SING N N 27 TDM C29 H293 SING N N 28 TDM O28 H28 SING N N 29 TDM N3 C4 SING N N 30 TDM N3 "C7'" SING N N 31 TDM C4 CM4 SING N N 32 TDM CM4 HM41 SING N N 33 TDM CM4 HM42 SING N N 34 TDM CM4 HM43 SING N N 35 TDM "C7'" "C5'" SING N N 36 TDM "C7'" "H7'1" SING N N 37 TDM "C7'" "H7'2" SING N N 38 TDM "C5'" "C4'" DOUB Y N 39 TDM "C5'" "C6'" SING Y N 40 TDM "C4'" "N4'" SING N N 41 TDM "C4'" "N3'" SING Y N 42 TDM "N4'" "H4'1" SING N N 43 TDM "N4'" "H4'2" SING N N 44 TDM "N3'" "C2'" DOUB Y N 45 TDM "C2'" CM2 SING N N 46 TDM "C2'" "N1'" SING Y N 47 TDM CM2 HM21 SING N N 48 TDM CM2 HM22 SING N N 49 TDM CM2 HM23 SING N N 50 TDM "N1'" "C6'" DOUB Y N 51 TDM "C6'" "H6'" SING N N 52 # # 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 TDM SMILES ACDLabs 10.04 "O=P(O)(O)OP(=O)(O)OCCC=1S\C(=C(\O)C)N(C=1C)Cc2cnc(nc2N)C" TDM SMILES_CANONICAL CACTVS 3.341 "C\C(O)=C1/SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P@](O)(=O)O[P](O)(O)=O" TDM SMILES CACTVS 3.341 "CC(O)=C1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O" TDM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\C)/O)CCO[P@@](=O)(O)OP(=O)(O)O)C" TDM SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ncc(c(n1)N)CN2C(=C(SC2=C(C)O)CCOP(=O)(O)OP(=O)(O)O)C" TDM InChI InChI 1.03 "InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,19H,4-5,7H2,1-3H3,(H,23,24)(H2,15,16,17)(H2,20,21,22)/b14-9+" TDM InChIKey InChI 1.03 ZZLCKFKIIVXBQU-NTEUORMPSA-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 TDM "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-yl]ethyl trihydrogen diphosphate" TDM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(2E)-3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-(1-hydroxyethylidene)-4-methyl-1,3-thiazol-5-yl]ethyl phosphono 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 TDM "Create component" 2005-12-01 PDBJ TDM "Modify descriptor" 2011-06-04 RCSB TDM "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id TDM _pdbx_chem_comp_synonyms.name "2-HYDROXYETHYLTHIAMIN DIPHOSPHATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##