data_18T # _chem_comp.id 18T _chem_comp.name ;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl dihydrogen diphosphate ; _chem_comp.type D-SACCHARIDE _chem_comp.pdbx_type ATOMS _chem_comp.formula "C16 H26 N2 O15 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms dTDP-6-deoxy-d-allose _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-05 _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 548.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 18T _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 4HMZ _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 18T C2 C2 C 0 1 N N R 38.770 14.634 15.481 6.307 -0.214 -0.590 C2 18T 1 18T C3 C3 C 0 1 N N S 38.587 14.970 16.965 5.818 -1.282 -1.573 C3 18T 2 18T C5 C5 C 0 1 N N R 40.728 13.817 17.398 4.857 -2.515 0.373 C5 18T 3 18T C6 C6 C 0 1 N N N 41.498 12.660 18.042 4.845 -3.845 1.129 C6 18T 4 18T O1 O1 O 0 1 N N N 40.880 15.762 15.243 4.060 0.174 0.214 O1 18T 5 18T O2 O2 O 0 1 N N N 38.213 15.639 14.616 6.294 1.065 -1.228 O2 18T 6 18T O41 O41 O 0 1 N N N 35.655 11.728 10.995 -7.048 -3.597 1.647 O41 18T 7 18T C41 C41 C 0 1 N N N 36.535 12.296 10.312 -6.497 -2.740 0.980 C41 18T 8 18T C51 C51 C 0 1 N N N 37.560 13.165 10.945 -6.297 -2.933 -0.408 C51 18T 9 18T C5A C5A C 0 1 N N N 37.573 13.392 12.441 -6.764 -4.200 -1.078 C5A 18T 10 18T C61 C61 C 0 1 N N N 38.499 13.734 10.088 -5.683 -1.967 -1.124 C61 18T 11 18T N31 N31 N 0 1 N N N 36.536 12.132 8.969 -6.075 -1.596 1.556 N31 18T 12 18T C21 C21 C 0 1 N N N 37.501 12.694 8.224 -5.471 -0.647 0.818 C21 18T 13 18T O21 O21 O 0 1 N N N 37.417 12.463 7.001 -5.092 0.377 1.352 O21 18T 14 18T N11 N11 N 0 1 N N N 38.437 13.487 8.766 -5.266 -0.823 -0.500 N11 18T 15 18T "C1," "C1," C 0 1 N N R 39.468 14.068 7.901 -4.605 0.228 -1.278 "C1," 18T 16 18T "O4," "O4," O 0 1 N N N 40.675 13.562 8.493 -3.345 0.586 -0.671 "O4," 18T 17 18T "C2," "C2," C 0 1 N N N 39.603 15.588 7.888 -5.441 1.527 -1.247 "C2," 18T 18 18T "C3," "C3," C 0 1 N N S 41.127 15.762 7.926 -4.385 2.652 -1.183 "C3," 18T 19 18T "O3," "O3," O 0 1 N N N 41.563 15.582 6.570 -4.486 3.500 -2.329 "O3," 18T 20 18T "C4," "C4," C 0 1 N N R 41.698 14.546 8.636 -3.035 1.901 -1.183 "C4," 18T 21 18T "C5," "C5," C 0 1 N N N 42.048 14.780 10.103 -2.032 2.606 -0.268 "C5," 18T 22 18T "O5," "O5," O 0 1 N N N 41.016 15.638 10.577 -0.779 1.920 -0.316 "O5," 18T 23 18T P P P 0 1 N N N 41.182 16.941 11.491 0.510 2.389 0.527 P 18T 24 18T O1P O1P O 0 1 N N N 42.466 17.753 11.400 0.999 3.831 0.003 O1P 18T 25 18T O2P O2P O 0 1 N N N 40.004 17.848 11.262 0.155 2.480 1.961 O2P 18T 26 18T OPP OPP O 0 1 N N N 40.895 16.447 12.985 1.696 1.317 0.335 OPP 18T 27 18T P2 P2 P 0 1 N N N 41.969 16.206 14.151 3.028 0.963 1.166 P2 18T 28 18T O3P O3P O 0 1 N N N 42.557 17.485 14.666 2.645 0.037 2.426 O3P 18T 29 18T O4P O4P O 0 1 N N N 42.907 15.041 13.937 3.658 2.214 1.645 O4P 18T 30 18T C1 C1 C 0 1 N N R 40.247 14.487 15.109 5.379 -0.189 0.628 C1 18T 31 18T O3 O3 O 0 1 N N N 37.188 14.969 17.281 6.720 -1.363 -2.678 O3 18T 32 18T C4 C4 C 0 1 N N S 39.239 13.825 17.740 5.764 -2.634 -0.855 C4 18T 33 18T O4 O4 O 0 1 N N N 38.957 14.017 19.144 5.240 -3.625 -1.742 O4 18T 34 18T O5 O5 O 0 1 N N N 40.873 13.554 15.998 5.350 -1.484 1.230 O5 18T 35 18T H1 H1 H 0 1 N N N 38.273 13.672 15.286 7.321 -0.451 -0.269 H1 18T 36 18T H2 H2 H 0 1 N N N 39.067 15.929 17.209 4.823 -1.018 -1.932 H2 18T 37 18T H3 H3 H 0 1 N N N 41.186 14.777 17.678 3.844 -2.270 0.054 H3 18T 38 18T H4 H4 H 0 1 N N N 41.457 12.756 19.137 5.858 -4.091 1.448 H4 18T 39 18T H5 H5 H 0 1 N N N 41.044 11.705 17.740 4.199 -3.761 2.003 H5 18T 40 18T H6 H6 H 0 1 N N N 42.547 12.688 17.711 4.469 -4.632 0.474 H6 18T 41 18T H7 H7 H 0 1 N N N 37.293 15.758 14.819 6.592 1.790 -0.662 H7 18T 42 18T H8 H8 H 0 1 N N N 36.739 12.843 12.903 -7.231 -4.850 -0.339 H8 18T 43 18T H9 H9 H 0 1 N N N 38.525 13.031 12.858 -7.487 -3.954 -1.855 H9 18T 44 18T H10 H10 H 0 1 N N N 37.465 14.467 12.650 -5.910 -4.711 -1.524 H10 18T 45 18T H11 H11 H 0 1 N N N 39.275 14.372 10.483 -5.522 -2.097 -2.184 H11 18T 46 18T H12 H12 H 0 1 N N N 35.817 11.592 8.531 -6.209 -1.457 2.507 H12 18T 47 18T H13 H13 H 0 1 N N N 39.355 13.700 6.871 -4.451 -0.101 -2.306 H13 18T 48 18T H14 H14 H 0 1 N N N 39.172 16.022 6.973 -6.041 1.617 -2.153 H14 18T 49 18T H15 H15 H 0 1 N N N 39.125 16.041 8.769 -6.078 1.550 -0.363 H15 18T 50 18T H16 H16 H 0 1 N N N 41.437 16.713 8.383 -4.499 3.232 -0.267 H16 18T 51 18T H17 H17 H 0 1 N N N 42.507 15.678 6.525 -5.338 3.951 -2.411 H17 18T 52 18T H18 H18 H 0 1 N N N 42.606 14.223 8.106 -2.641 1.829 -2.197 H18 18T 53 18T H19 H19 H 0 1 N N N 42.052 13.831 10.659 -1.896 3.635 -0.603 H19 18T 54 18T H20 H20 H 0 1 N N N 43.031 15.264 10.197 -2.409 2.604 0.754 H20 18T 55 18T H21 H21 H 0 1 N N N 42.255 18.661 11.218 1.248 3.846 -0.932 H21 18T 56 18T H22 H22 H 0 1 N N N 43.492 17.376 14.793 2.227 -0.801 2.185 H22 18T 57 18T H23 H23 H 0 1 N N N 40.320 14.132 14.071 5.746 0.540 1.350 H23 18T 58 18T H24 H24 H 0 1 N N N 37.070 15.177 18.200 6.809 -0.538 -3.175 H24 18T 59 18T H25 H25 H 0 1 N N N 38.797 12.877 17.400 6.767 -2.920 -0.540 H25 18T 60 18T H26 H26 H 0 1 N N N 39.354 13.315 19.646 5.177 -4.508 -1.352 H26 18T 61 # # 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 18T "O3," "C3," SING N N 1 18T O21 C21 DOUB N N 2 18T "C2," "C1," SING N N 3 18T "C2," "C3," SING N N 4 18T "C1," "O4," SING N N 5 18T "C1," N11 SING N N 6 18T "C3," "C4," SING N N 7 18T C21 N11 SING N N 8 18T C21 N31 SING N N 9 18T "O4," "C4," SING N N 10 18T "C4," "C5," SING N N 11 18T N11 C61 SING N N 12 18T N31 C41 SING N N 13 18T C61 C51 DOUB N N 14 18T "C5," "O5," SING N N 15 18T C41 C51 SING N N 16 18T C41 O41 DOUB N N 17 18T "O5," P SING N N 18 18T C51 C5A SING N N 19 18T O2P P DOUB N N 20 18T O1P P SING N N 21 18T P OPP SING N N 22 18T OPP P2 SING N N 23 18T O4P P2 DOUB N N 24 18T P2 O3P SING N N 25 18T P2 O1 SING N N 26 18T O2 C2 SING N N 27 18T C1 O1 SING N N 28 18T C1 C2 SING N N 29 18T C1 O5 SING N N 30 18T C2 C3 SING N N 31 18T O5 C5 SING N N 32 18T C3 O3 SING N N 33 18T C3 C4 SING N N 34 18T C5 C4 SING N N 35 18T C5 C6 SING N N 36 18T C4 O4 SING N N 37 18T C2 H1 SING N N 38 18T C3 H2 SING N N 39 18T C5 H3 SING N N 40 18T C6 H4 SING N N 41 18T C6 H5 SING N N 42 18T C6 H6 SING N N 43 18T O2 H7 SING N N 44 18T C5A H8 SING N N 45 18T C5A H9 SING N N 46 18T C5A H10 SING N N 47 18T C61 H11 SING N N 48 18T N31 H12 SING N N 49 18T "C1," H13 SING N N 50 18T "C2," H14 SING N N 51 18T "C2," H15 SING N N 52 18T "C3," H16 SING N N 53 18T "O3," H17 SING N N 54 18T "C4," H18 SING N N 55 18T "C5," H19 SING N N 56 18T "C5," H20 SING N N 57 18T O1P H21 SING N N 58 18T O3P H22 SING N N 59 18T C1 H23 SING N N 60 18T O3 H24 SING N N 61 18T C4 H25 SING N N 62 18T O4 H26 SING N N 63 # # 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 18T SMILES ACDLabs 12.01 "O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)C)O)O)C" 18T InChI InChI 1.03 "InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11-,12+,13-,15-/m1/s1" 18T InChIKey InChI 1.03 ZOSQFDVXNQFKBY-LPGAPTBISA-N 18T SMILES_CANONICAL CACTVS 3.370 "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]1O" 18T SMILES CACTVS 3.370 "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]1O" 18T 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)O" 18T 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)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 18T "SYSTEMATIC NAME" ACDLabs 12.01 "[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)" 18T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] 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 18T "Create component" 2012-11-05 RCSB 18T "Other modification" 2012-11-16 RCSB 18T "Other modification" 2013-02-14 RCSB 18T "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 18T _pdbx_chem_comp_synonyms.name dTDP-6-deoxy-d-allose _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##