data_TUY # _chem_comp.id TUY _chem_comp.name ;(3S,5S,9R,20R,21R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,20, 21-pentahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name) ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H40 N7 O21 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Tartryl-CoA _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-01 _chem_comp.pdbx_modified_date 2020-07-10 _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 899.606 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TUY _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 6WCV _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 TUY O3 O1 O 0 1 N N N 17.995 5.493 32.353 -2.837 2.998 0.501 O3 TUY 1 TUY C4 C1 C 0 1 N N N 18.650 8.476 31.607 -5.878 0.445 0.895 C4 TUY 2 TUY C5 C2 C 0 1 N N R 19.278 9.836 31.766 -6.186 -0.667 -0.109 C5 TUY 3 TUY O4 O2 O 0 1 N N N 16.802 7.282 33.620 -3.819 2.042 2.620 O4 TUY 4 TUY C6 C3 C 0 1 N N S 18.715 10.727 32.884 -7.465 -1.427 0.305 C6 TUY 5 TUY N1 N1 N 0 1 Y N N 16.812 13.496 28.341 -3.636 -5.346 0.857 N1 TUY 6 TUY C7 C4 C 0 1 N N R 17.945 11.805 32.134 -7.165 -2.897 -0.062 C7 TUY 7 TUY C8 C5 C 0 1 N N R 18.855 11.927 30.927 -5.739 -2.852 -0.656 C8 TUY 8 TUY N2 N2 N 0 1 Y N N 19.958 14.614 26.721 -4.617 -7.820 -1.675 N2 TUY 9 TUY C9 C6 C 0 1 Y N N 16.980 12.795 29.437 -4.137 -4.146 0.801 C9 TUY 10 TUY O5 O3 O 0 1 N N N 18.871 6.138 34.601 -5.258 3.641 1.299 O5 TUY 11 TUY C10 C7 C 0 1 Y N N 18.106 13.805 27.941 -4.129 -6.088 -0.164 C10 TUY 12 TUY O6 O4 O 0 1 N N N 19.123 7.671 32.713 -4.762 1.208 0.433 O6 TUY 13 TUY C11 C8 C 0 1 Y N N 18.616 14.497 26.831 -3.953 -7.413 -0.598 C11 TUY 14 TUY C12 C9 C 0 1 Y N N 20.726 14.063 27.665 -5.425 -7.005 -2.329 C12 TUY 15 TUY N3 N3 N 0 1 Y N N 20.353 13.389 28.755 -5.621 -5.757 -1.959 N3 TUY 16 TUY C13 C10 C 0 1 Y N N 19.024 13.286 28.837 -4.999 -5.261 -0.894 C13 TUY 17 TUY O7 O5 O 0 1 N N N 19.136 10.597 30.548 -5.142 -1.665 -0.091 O7 TUY 18 TUY C14 C11 C 0 1 N N R 17.430 2.543 28.257 1.834 6.818 -1.584 C14 TUY 19 TUY O8 O6 O 0 1 N N N 17.881 13.018 32.873 -8.098 -3.371 -1.036 O8 TUY 20 TUY C15 C12 C 0 1 N N N 17.672 1.504 27.173 2.935 6.230 -0.739 C15 TUY 21 TUY N4 N4 N 0 1 N N N 17.858 15.008 25.865 -3.109 -8.274 0.081 N4 TUY 22 TUY N N5 N 0 1 Y N N 18.294 12.638 29.790 -4.984 -4.043 -0.262 N TUY 23 TUY C C13 C 0 1 N N N 19.927 2.773 28.548 -0.496 6.472 -2.416 C TUY 24 TUY O O7 O 0 1 N N N 18.205 3.701 30.736 -0.859 4.514 -0.338 O TUY 25 TUY C1 C14 C 0 1 N N N 18.612 3.540 28.359 0.673 5.826 -1.670 C1 TUY 26 TUY C16 C15 C 0 1 N N N 18.427 -0.760 26.644 4.652 4.547 -0.339 C16 TUY 27 TUY C17 C16 C 0 1 N N N 19.666 -0.484 25.824 5.332 3.411 -1.104 C17 TUY 28 TUY C18 C17 C 0 1 N N N 19.957 -1.593 24.844 6.350 2.745 -0.214 C18 TUY 29 TUY C19 C18 C 0 1 N N N 20.585 -2.138 22.541 8.066 1.062 0.186 C19 TUY 30 TUY C2 C19 C 0 1 N N N 18.675 4.385 27.090 1.127 4.572 -2.421 C2 TUY 31 TUY C20 C20 C 0 1 N N N 22.073 -2.424 22.620 8.747 -0.074 -0.580 C20 TUY 32 TUY C21 C21 C 0 1 N N N 22.094 -5.122 21.919 10.563 -2.070 -0.582 C21 TUY 33 TUY C22 C22 C 0 1 N N R 22.463 -6.299 21.065 11.640 -3.022 -0.127 C22 TUY 34 TUY C23 C23 C 0 1 N N R 21.220 -7.108 20.697 11.096 -3.907 0.996 C23 TUY 35 TUY C24 C24 C 0 1 N N N 21.669 -8.362 19.944 12.130 -4.939 1.367 C24 TUY 36 TUY C3 C25 C 0 1 N N N 18.401 4.471 29.544 0.226 5.441 -0.258 C3 TUY 37 TUY N5 N6 N 0 1 N N N 18.136 0.322 27.574 3.662 5.195 -1.204 N5 TUY 38 TUY N6 N7 N 0 1 N N N 20.177 -1.215 23.589 7.077 1.710 -0.679 N6 TUY 39 TUY O1 O8 O 0 1 N N N 18.458 3.131 33.106 -0.534 2.977 1.770 O1 TUY 40 TUY O10 O9 O 0 1 N N N 18.635 12.902 35.201 -9.463 0.827 1.141 O10 TUY 41 TUY O11 O10 O 0 1 N N N 20.866 11.914 35.867 -10.630 -1.411 1.167 O11 TUY 42 TUY O12 O11 O 0 1 N N N 18.777 10.490 35.940 -10.896 0.248 -0.855 O12 TUY 43 TUY O13 O12 O 0 1 N N N 17.457 1.770 25.992 3.167 6.688 0.360 O13 TUY 44 TUY O14 O13 O 0 1 N N N 19.982 -2.766 25.199 6.514 3.140 0.920 O14 TUY 45 TUY O15 O14 O 0 1 N N N 21.562 -5.178 22.998 10.118 -2.152 -1.708 O15 TUY 46 TUY O16 O15 O 0 1 N N N 23.042 -5.783 19.881 12.046 -3.841 -1.225 O16 TUY 47 TUY O17 O16 O 0 1 N N N 20.344 -6.323 19.912 9.906 -4.563 0.553 O17 TUY 48 TUY O18 O17 O 0 1 N N N 21.211 -8.529 18.793 11.908 -6.112 1.178 O18 TUY 49 TUY O19 O18 O 0 1 N N N 22.506 -9.091 20.511 13.297 -4.556 1.908 O19 TUY 50 TUY O2 O19 O 0 1 N N N 20.264 4.522 31.944 -2.053 4.993 1.834 O2 TUY 51 TUY O20 O20 O 0 1 N N N 16.202 3.209 28.040 1.378 8.036 -0.992 O20 TUY 52 TUY O9 O21 O 0 1 N N N 19.761 11.213 33.750 -8.593 -0.948 -0.429 O9 TUY 53 TUY P P1 P 0 1 N N N 18.839 4.160 32.114 -1.581 3.895 0.961 P TUY 54 TUY P1 P2 P 0 1 N N N 18.135 6.664 33.433 -4.161 2.463 1.243 P1 TUY 55 TUY P2 P3 P 0 1 N N N 19.492 11.656 35.289 -9.886 -0.296 0.275 P2 TUY 56 TUY S S1 S 0 1 N N N 22.550 -3.519 21.250 9.969 -0.874 0.489 S TUY 57 TUY H9 H1 H 0 1 N N N 17.554 8.558 31.639 -6.747 1.096 0.994 H9 TUY 58 TUY H8 H2 H 0 1 N N N 18.956 8.026 30.651 -5.641 0.005 1.863 H8 TUY 59 TUY H10 H3 H 0 1 N N N 20.350 9.691 31.967 -6.299 -0.253 -1.111 H10 TUY 60 TUY H11 H4 H 0 1 N N N 17.999 10.133 33.471 -7.638 -1.327 1.377 H11 TUY 61 TUY H12 H5 H 0 1 N N N 16.949 11.441 31.840 -7.190 -3.527 0.827 H12 TUY 62 TUY H13 H6 H 0 1 N N N 19.783 12.427 31.243 -5.783 -2.774 -1.743 H13 TUY 63 TUY H14 H7 H 0 1 N N N 16.161 12.381 30.006 -3.914 -3.349 1.495 H14 TUY 64 TUY H35 H8 H 0 1 N N N 18.356 6.273 35.388 -5.530 3.966 0.430 H35 TUY 65 TUY H15 H9 H 0 1 N N N 21.791 14.178 27.528 -5.945 -7.377 -3.199 H15 TUY 66 TUY H19 H10 H 0 1 N N N 17.376 2.009 29.217 2.214 7.020 -2.585 H19 TUY 67 TUY H18 H11 H 0 1 N N N 18.193 12.867 33.757 -7.955 -4.289 -1.303 H18 TUY 68 TUY H17 H12 H 0 1 N N N 18.442 15.424 25.167 -2.996 -9.186 -0.228 H17 TUY 69 TUY H16 H13 H 0 1 N N N 17.310 14.281 25.451 -2.630 -7.965 0.866 H16 TUY 70 TUY H2 H14 H 0 1 N N N 19.871 2.168 29.465 -0.154 6.827 -3.388 H2 TUY 71 TUY H H15 H 0 1 N N N 20.094 2.114 27.683 -1.289 5.738 -2.556 H TUY 72 TUY H1 H16 H 0 1 N N N 20.759 3.487 28.631 -0.877 7.313 -1.836 H1 TUY 73 TUY H21 H17 H 0 1 N N N 17.571 -0.883 25.964 4.154 4.144 0.544 H21 TUY 74 TUY H22 H18 H 0 1 N N N 18.578 -1.688 27.215 5.400 5.278 -0.032 H22 TUY 75 TUY H24 H19 H 0 1 N N N 20.524 -0.377 26.504 4.584 2.680 -1.411 H24 TUY 76 TUY H23 H20 H 0 1 N N N 19.521 0.453 25.266 5.830 3.814 -1.986 H23 TUY 77 TUY H27 H21 H 0 1 N N N 20.355 -1.694 21.561 7.569 0.659 1.068 H27 TUY 78 TUY H26 H22 H 0 1 N N N 20.030 -3.081 22.656 8.815 1.793 0.493 H26 TUY 79 TUY H5 H23 H 0 1 N N N 19.514 5.093 27.162 1.891 4.057 -1.839 H5 TUY 80 TUY H3 H24 H 0 1 N N N 18.823 3.729 26.220 0.275 3.909 -2.569 H3 TUY 81 TUY H4 H25 H 0 1 N N N 17.734 4.942 26.974 1.537 4.858 -3.389 H4 TUY 82 TUY H28 H26 H 0 1 N N N 22.302 -2.913 23.578 7.999 -0.805 -0.887 H28 TUY 83 TUY H29 H27 H 0 1 N N N 22.633 -1.480 22.547 9.245 0.329 -1.462 H29 TUY 84 TUY H30 H28 H 0 1 N N N 23.173 -6.943 21.604 12.495 -2.454 0.239 H30 TUY 85 TUY H32 H29 H 0 1 N N N 20.718 -7.419 21.625 10.869 -3.291 1.867 H32 TUY 86 TUY H6 H30 H 0 1 N N N 19.285 5.114 29.666 -0.098 6.333 0.277 H6 TUY 87 TUY H7 H31 H 0 1 N N N 17.515 5.097 29.364 1.058 4.980 0.274 H7 TUY 88 TUY H20 H32 H 0 1 N N N 18.290 0.172 28.551 3.531 4.879 -2.111 H20 TUY 89 TUY H25 H33 H 0 1 N N N 20.056 -0.251 23.354 6.946 1.394 -1.587 H25 TUY 90 TUY H36 H34 H 0 1 N N N 19.237 2.807 33.543 -0.183 2.236 1.258 H36 TUY 91 TUY H37 H35 H 0 1 N N N 20.953 12.836 36.079 -10.935 -2.178 0.664 H37 TUY 92 TUY H38 H36 H 0 1 N N N 17.897 10.753 36.183 -11.699 0.655 -0.502 H38 TUY 93 TUY H31 H37 H 0 1 N N N 23.816 -5.278 20.101 11.334 -4.376 -1.602 H31 TUY 94 TUY H33 H38 H 0 1 N N N 20.208 -6.744 19.071 10.034 -5.129 -0.220 H33 TUY 95 TUY H39 H39 H 0 1 N N N 22.750 -9.804 19.932 13.928 -5.254 2.129 H39 TUY 96 TUY H34 H40 H 0 1 N N N 15.924 3.076 27.141 1.026 7.931 -0.097 H34 TUY 97 # # 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 TUY O18 C24 DOUB N N 1 TUY O16 C22 SING N N 2 TUY O17 C23 SING N N 3 TUY C24 O19 SING N N 4 TUY C24 C23 SING N N 5 TUY C23 C22 SING N N 6 TUY C22 C21 SING N N 7 TUY S C21 SING N N 8 TUY S C20 SING N N 9 TUY C21 O15 DOUB N N 10 TUY C19 C20 SING N N 11 TUY C19 N6 SING N N 12 TUY N6 C18 SING N N 13 TUY C18 O14 DOUB N N 14 TUY C18 C17 SING N N 15 TUY C17 C16 SING N N 16 TUY N4 C11 SING N N 17 TUY O13 C15 DOUB N N 18 TUY C16 N5 SING N N 19 TUY N2 C11 DOUB Y N 20 TUY N2 C12 SING Y N 21 TUY C11 C10 SING Y N 22 TUY C2 C1 SING N N 23 TUY C15 N5 SING N N 24 TUY C15 C14 SING N N 25 TUY C12 N3 DOUB Y N 26 TUY C10 N1 SING Y N 27 TUY C10 C13 DOUB Y N 28 TUY O20 C14 SING N N 29 TUY C14 C1 SING N N 30 TUY N1 C9 DOUB Y N 31 TUY C1 C SING N N 32 TUY C1 C3 SING N N 33 TUY N3 C13 SING Y N 34 TUY C13 N SING Y N 35 TUY C9 N SING Y N 36 TUY C3 O SING N N 37 TUY N C8 SING N N 38 TUY O7 C8 SING N N 39 TUY O7 C5 SING N N 40 TUY O P SING N N 41 TUY C8 C7 SING N N 42 TUY C4 C5 SING N N 43 TUY C4 O6 SING N N 44 TUY C5 C6 SING N N 45 TUY O2 P DOUB N N 46 TUY P O3 SING N N 47 TUY P O1 SING N N 48 TUY C7 O8 SING N N 49 TUY C7 C6 SING N N 50 TUY O3 P1 SING N N 51 TUY O6 P1 SING N N 52 TUY C6 O9 SING N N 53 TUY P1 O4 DOUB N N 54 TUY P1 O5 SING N N 55 TUY O9 P2 SING N N 56 TUY O10 P2 DOUB N N 57 TUY P2 O11 SING N N 58 TUY P2 O12 SING N N 59 TUY C4 H9 SING N N 60 TUY C4 H8 SING N N 61 TUY C5 H10 SING N N 62 TUY C6 H11 SING N N 63 TUY C7 H12 SING N N 64 TUY C8 H13 SING N N 65 TUY C9 H14 SING N N 66 TUY O5 H35 SING N N 67 TUY C12 H15 SING N N 68 TUY C14 H19 SING N N 69 TUY O8 H18 SING N N 70 TUY N4 H17 SING N N 71 TUY N4 H16 SING N N 72 TUY C H2 SING N N 73 TUY C H SING N N 74 TUY C H1 SING N N 75 TUY C16 H21 SING N N 76 TUY C16 H22 SING N N 77 TUY C17 H24 SING N N 78 TUY C17 H23 SING N N 79 TUY C19 H27 SING N N 80 TUY C19 H26 SING N N 81 TUY C2 H5 SING N N 82 TUY C2 H3 SING N N 83 TUY C2 H4 SING N N 84 TUY C20 H28 SING N N 85 TUY C20 H29 SING N N 86 TUY C22 H30 SING N N 87 TUY C23 H32 SING N N 88 TUY C3 H6 SING N N 89 TUY C3 H7 SING N N 90 TUY N5 H20 SING N N 91 TUY N6 H25 SING N N 92 TUY O1 H36 SING N N 93 TUY O11 H37 SING N N 94 TUY O12 H38 SING N N 95 TUY O16 H31 SING N N 96 TUY O17 H33 SING N N 97 TUY O19 H39 SING N N 98 TUY O20 H34 SING N N 99 # # 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 TUY SMILES ACDLabs 12.01 "O(P(=O)(O)OCC1C(OP(=O)(O)O)C(O)C(O1)n3cnc2c3ncnc2N)P(OCC(C(C(NCCC(=O)NCCSC(=O)C(C(C(O)=O)O)O)=O)O)(C)C)(O)=O" TUY InChI InChI 1.03 "InChI=1S/C25H40N7O21P3S/c1-25(2,18(37)21(38)28-4-3-12(33)27-5-6-57-24(41)15(35)14(34)23(39)40)8-50-56(47,48)53-55(45,46)49-7-11-17(52-54(42,43)44)16(36)22(51-11)32-10-31-13-19(26)29-9-30-20(13)32/h9-11,14-18,22,34-37H,3-8H2,1-2H3,(H,27,33)(H,28,38)(H,39,40)(H,45,46)(H,47,48)(H2,26,29,30)(H2,42,43,44)/t11-,14-,15-,16-,17-,18+,22-/m1/s1" TUY InChIKey InChI 1.03 WLCAXJYUSAHDIC-HNBYOPSBSA-N TUY SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)[C@@H](O)C(O)=O" TUY SMILES CACTVS 3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)[CH](O)[CH](O)C(O)=O" TUY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H]([C@H](C(=O)O)O)O)O" TUY SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(C(C(=O)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 TUY "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,5S,9R,20R,21R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,20,21-pentahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)" TUY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{R})-4-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2,3-bis(oxidanyl)-4-oxidanylidene-butanoic acid" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id TUY _pdbx_chem_comp_synonyms.name Tartryl-CoA _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site TUY "Create component" 2020-04-01 RCSB TUY "Modify synonyms" 2020-06-05 PDBE TUY "Initial release" 2020-07-15 RCSB ##