data_4TG # _chem_comp.id 4TG _chem_comp.name dTDP-4,6-dideoxy-4-formamido-glucose _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H27 N3 O15 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-12 _chem_comp.pdbx_modified_date 2013-12-20 _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 575.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4TG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4NV1 _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 4TG C4 C4 C 0 1 N N N -11.055 10.256 10.939 -6.563 -3.213 0.672 C4 4TG 1 4TG C5 C5 C 0 1 N N N -10.651 9.128 10.259 -6.426 -3.136 -0.735 C5 4TG 2 4TG O4 O4 O 0 1 N N N -10.860 10.352 12.275 -7.016 -4.217 1.191 O4 4TG 3 4TG C6 C6 C 0 1 N N N -10.895 9.031 8.885 -5.920 -2.012 -1.286 C6 4TG 4 4TG N1 N1 N 0 1 N N N -11.493 10.061 8.279 -5.550 -0.970 -0.479 N1 4TG 5 4TG N3 N3 N 0 1 N N N -11.648 11.278 10.300 -6.182 -2.166 1.432 N3 4TG 6 4TG O2B O2B O 0 1 N N N -9.111 2.656 4.518 3.384 3.391 -0.508 O2B 4TG 7 4TG PB PB P 0 1 N N N -8.620 4.027 4.828 2.976 2.039 0.266 PB 4TG 8 4TG O1B O1B O 0 1 N N N -8.505 5.003 3.663 3.328 2.165 1.698 O1B 4TG 9 4TG O3B O3B O 0 1 N N N -7.196 4.049 5.573 3.771 0.794 -0.375 O3B 4TG 10 4TG C1Q C1Q C 0 1 N N R -6.098 3.206 5.340 5.192 0.662 -0.311 C1Q 4TG 11 4TG O5Q O5Q O 0 1 N N N -5.385 3.697 4.211 5.552 -0.054 0.872 O5Q 4TG 12 4TG C5Q C5Q C 0 1 N N R -4.836 5.005 4.400 4.982 -1.362 0.958 C5Q 4TG 13 4TG C6Q C6Q C 0 1 N N N -4.136 5.479 3.121 5.410 -2.020 2.271 C6Q 4TG 14 4TG C4Q C4Q C 0 1 N N S -3.899 5.056 5.602 5.471 -2.208 -0.220 C4Q 4TG 15 4TG N4Q N4Q N 0 1 N N N -3.640 6.458 5.917 4.842 -3.531 -0.168 N4Q 4TG 16 4TG C C C 0 1 N N N -2.348 7.072 5.660 5.384 -4.505 0.589 C 4TG 17 4TG O O O 0 1 N N N -1.422 6.399 5.174 6.393 -4.287 1.227 O 4TG 18 4TG C3Q C3Q C 0 1 N N S -4.538 4.574 6.902 5.091 -1.513 -1.531 C3Q 4TG 19 4TG O3Q O3Q O 0 1 N N N -3.548 4.485 7.951 5.608 -2.259 -2.635 O3Q 4TG 20 4TG C2Q C2Q C 0 1 N N R -5.338 3.294 6.671 5.690 -0.103 -1.540 C2Q 4TG 21 4TG O2Q O2Q O 0 1 N N N -6.291 3.291 7.746 5.282 0.582 -2.726 O2Q 4TG 22 4TG O3A O3A O 0 1 N N N -9.510 4.721 6.024 1.391 1.796 0.122 O3A 4TG 23 4TG PA PA P 0 1 N N N -8.969 5.944 6.907 0.091 2.465 0.795 PA 4TG 24 4TG O2A O2A O 0 1 N N N -7.692 6.631 6.419 0.238 3.938 0.793 O2A 4TG 25 4TG O1A O1A O 0 1 N N N -8.837 5.522 8.349 -0.058 1.943 2.311 O1A 4TG 26 4TG "O5'" "O5'" O 0 1 N N N -10.130 7.001 6.602 -1.220 2.055 -0.045 "O5'" 4TG 27 4TG "C5'" "C5'" C 0 1 N N N -10.677 7.203 5.300 -2.520 2.576 0.238 "C5'" 4TG 28 4TG "C4'" "C4'" C 0 1 N N R -11.127 8.660 5.233 -3.532 1.982 -0.744 "C4'" 4TG 29 4TG "O4'" "O4'" O 0 1 N N N -12.048 8.869 6.309 -3.731 0.578 -0.474 "O4'" 4TG 30 4TG "C1'" "C1'" C 0 1 N N R -11.830 10.158 6.858 -5.002 0.250 -1.077 "C1'" 4TG 31 4TG "C2'" "C2'" C 0 1 N N N -10.719 10.861 6.078 -5.911 1.459 -0.762 "C2'" 4TG 32 4TG "C3'" "C3'" C 0 1 N N S -10.022 9.706 5.384 -4.922 2.625 -0.538 "C3'" 4TG 33 4TG "O3'" "O3'" O 0 1 N N N -9.412 10.131 4.158 -5.142 3.660 -1.498 "O3'" 4TG 34 4TG C2 C2 C 0 1 N N N -11.870 11.113 8.982 -5.686 -1.055 0.856 C2 4TG 35 4TG O2 O2 O 0 1 N N N -12.435 12.111 8.283 -5.351 -0.117 1.554 O2 4TG 36 4TG C5M C5M C 0 1 N N N -9.965 8.033 11.054 -6.838 -4.294 -1.607 C5M 4TG 37 4TG H1 H1 H 0 1 N N N -10.609 8.150 8.330 -5.808 -1.935 -2.357 H1 4TG 38 4TG H2 H2 H 0 1 N N N -11.911 12.117 10.777 -6.269 -2.213 2.397 H2 4TG 39 4TG H3 H3 H 0 1 N N N -9.291 2.586 3.588 3.181 3.380 -1.453 H3 4TG 40 4TG H4 H4 H 0 1 N N N -6.423 2.168 5.176 5.649 1.652 -0.289 H4 4TG 41 4TG H5 H5 H 0 1 N N N -5.661 5.705 4.598 3.895 -1.288 0.926 H5 4TG 42 4TG H6 H6 H 0 1 N N N -3.720 6.484 3.281 5.062 -1.417 3.110 H6 4TG 43 4TG H7 H7 H 0 1 N N N -3.324 4.782 2.868 4.975 -3.017 2.336 H7 4TG 44 4TG H8 H8 H 0 1 N N N -4.863 5.511 2.296 6.497 -2.095 2.303 H8 4TG 45 4TG H9 H9 H 0 1 N N N -2.969 4.505 5.396 6.554 -2.318 -0.165 H9 4TG 46 4TG H10 H10 H 0 1 N N N -4.370 7.010 6.320 4.036 -3.705 -0.678 H10 4TG 47 4TG H11 H11 H 0 1 N N N -2.192 8.115 5.892 4.920 -5.480 0.628 H11 4TG 48 4TG H12 H12 H 0 1 N N N -5.263 5.346 7.198 4.006 -1.450 -1.609 H12 4TG 49 4TG H13 H13 H 0 1 N N N -3.961 4.184 8.752 5.404 -1.874 -3.499 H13 4TG 50 4TG H14 H14 H 0 1 N N N -4.664 2.429 6.756 6.778 -0.169 -1.512 H14 4TG 51 4TG H15 H15 H 0 1 N N N -5.833 3.345 8.576 5.621 1.485 -2.796 H15 4TG 52 4TG H16 H16 H 0 1 N N N -7.979 5.768 8.674 -0.158 0.984 2.388 H16 4TG 53 4TG H17 H17 H 0 1 N N N -11.535 6.534 5.142 -2.803 2.310 1.257 H17 4TG 54 4TG H18 H18 H 0 1 N N N -9.913 7.007 4.533 -2.507 3.661 0.136 H18 4TG 55 4TG H19 H19 H 0 1 N N N -11.634 8.825 4.271 -3.195 2.129 -1.770 H19 4TG 56 4TG H20 H20 H 0 1 N N N -12.746 10.757 6.754 -4.890 0.128 -2.154 H20 4TG 57 4TG H21 H21 H 0 1 N N N -10.032 11.391 6.755 -6.568 1.672 -1.605 H21 4TG 58 4TG H22 H22 H 0 1 N N N -11.134 11.571 5.348 -6.495 1.273 0.140 H22 4TG 59 4TG H23 H23 H 0 1 N N N -9.253 9.304 6.060 -5.015 3.016 0.475 H23 4TG 60 4TG H24 H24 H 0 1 N N N -8.741 10.777 4.345 -6.001 4.097 -1.414 H24 4TG 61 4TG H25 H25 H 0 1 N N N -9.887 8.338 12.108 -7.218 -5.102 -0.982 H25 4TG 62 4TG H26 H26 H 0 1 N N N -10.553 7.106 10.983 -7.618 -3.971 -2.296 H26 4TG 63 4TG H27 H27 H 0 1 N N N -8.958 7.861 10.647 -5.976 -4.648 -2.173 H27 4TG 64 # 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 4TG C6Q C5Q SING N N 1 4TG O1B PB DOUB N N 2 4TG "O3'" "C3'" SING N N 3 4TG O5Q C5Q SING N N 4 4TG O5Q C1Q SING N N 5 4TG C5Q C4Q SING N N 6 4TG O2B PB SING N N 7 4TG PB O3B SING N N 8 4TG PB O3A SING N N 9 4TG O C DOUB N N 10 4TG "C4'" "C5'" SING N N 11 4TG "C4'" "C3'" SING N N 12 4TG "C4'" "O4'" SING N N 13 4TG "C5'" "O5'" SING N N 14 4TG C1Q O3B SING N N 15 4TG C1Q C2Q SING N N 16 4TG "C3'" "C2'" SING N N 17 4TG C4Q N4Q SING N N 18 4TG C4Q C3Q SING N N 19 4TG C N4Q SING N N 20 4TG O3A PA SING N N 21 4TG "C2'" "C1'" SING N N 22 4TG "O4'" "C1'" SING N N 23 4TG O2A PA DOUB N N 24 4TG "O5'" PA SING N N 25 4TG C2Q C3Q SING N N 26 4TG C2Q O2Q SING N N 27 4TG "C1'" N1 SING N N 28 4TG C3Q O3Q SING N N 29 4TG PA O1A SING N N 30 4TG N1 C6 SING N N 31 4TG N1 C2 SING N N 32 4TG O2 C2 DOUB N N 33 4TG C6 C5 DOUB N N 34 4TG C2 N3 SING N N 35 4TG C5 C4 SING N N 36 4TG C5 C5M SING N N 37 4TG N3 C4 SING N N 38 4TG C4 O4 DOUB N N 39 4TG C6 H1 SING N N 40 4TG N3 H2 SING N N 41 4TG O2B H3 SING N N 42 4TG C1Q H4 SING N N 43 4TG C5Q H5 SING N N 44 4TG C6Q H6 SING N N 45 4TG C6Q H7 SING N N 46 4TG C6Q H8 SING N N 47 4TG C4Q H9 SING N N 48 4TG N4Q H10 SING N N 49 4TG C H11 SING N N 50 4TG C3Q H12 SING N N 51 4TG O3Q H13 SING N N 52 4TG C2Q H14 SING N N 53 4TG O2Q H15 SING N N 54 4TG O1A H16 SING N N 55 4TG "C5'" H17 SING N N 56 4TG "C5'" H18 SING N N 57 4TG "C4'" H19 SING N N 58 4TG "C1'" H20 SING N N 59 4TG "C2'" H21 SING N N 60 4TG "C2'" H22 SING N N 61 4TG "C3'" H23 SING N N 62 4TG "O3'" H24 SING N N 63 4TG C5M H25 SING N N 64 4TG C5M H26 SING N N 65 4TG C5M H27 SING N N 66 # 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 4TG SMILES ACDLabs 12.01 "O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(NC=O)C(O)C3O)C)O)O)C" 4TG InChI InChI 1.03 "InChI=1S/C17H27N3O15P2/c1-7-4-20(17(26)19-15(7)25)11-3-9(22)10(33-11)5-31-36(27,28)35-37(29,30)34-16-14(24)13(23)12(18-6-21)8(2)32-16/h4,6,8-14,16,22-24H,3,5H2,1-2H3,(H,18,21)(H,27,28)(H,29,30)(H,19,25,26)/t8-,9+,10-,11-,12-,13+,14-,16-/m1/s1" 4TG InChIKey InChI 1.03 QULUVRDLMBXPHO-GJSHGOAISA-N 4TG SMILES_CANONICAL CACTVS 3.385 "C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1NC=O" 4TG SMILES CACTVS 3.385 "C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH](O)[CH](O)[CH]1NC=O" 4TG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC=O" 4TG SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC=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 4TG "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3R,4S,5S,6R)-5-(formylamino)-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)" 4TG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3R,4S,5S,6R)-5-formamido-6-methyl-3,4-bis(oxidanyl)oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-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 4TG "Create component" 2013-12-12 RCSB 4TG "Initial release" 2013-12-25 RCSB #