data_6UT # _chem_comp.id 6UT _chem_comp.name ;[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~ {S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]phosphonamidic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H27 N8 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms L-Trp-G _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-28 _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 562.472 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6UT _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 5KMB _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 6UT O3 O1 O 0 1 N N N -31.235 3.104 -22.817 2.915 -3.337 0.605 O3 6UT 1 6UT N3 N1 N 0 1 N N N -27.401 4.373 -31.844 -5.742 0.213 -1.121 N3 6UT 2 6UT O2 O2 O 0 1 N N N -32.831 3.325 -24.882 2.328 -1.793 2.513 O2 6UT 3 6UT C2 C1 C 0 1 N N N -26.836 4.174 -33.059 -7.051 0.141 -1.215 C2 6UT 4 6UT C1 C2 C 0 1 N N S -32.713 6.278 -23.914 4.383 -0.900 -0.640 C1 6UT 5 6UT N2 N2 N 0 1 N N N -25.493 4.295 -33.182 -7.694 0.903 -2.158 N2 6UT 6 6UT C5 C3 C 0 1 Y N N -29.592 3.923 -32.827 -5.774 -1.361 0.648 C5 6UT 7 6UT N1 N3 N 0 1 N N N -27.569 3.866 -34.161 -7.789 -0.667 -0.402 N1 6UT 8 6UT C4 C4 C 0 1 Y N N -28.740 4.259 -31.685 -5.073 -0.511 -0.216 C4 6UT 9 6UT N4 N4 N 0 1 N N N -31.524 5.473 -24.138 4.031 -0.897 0.786 N4 6UT 10 6UT C3 C5 C 0 1 N N N -32.253 7.546 -23.235 4.963 0.463 -1.024 C3 6UT 11 6UT O19 O3 O 0 1 N N N -32.759 6.942 -26.187 5.804 -2.669 0.008 O19 6UT 12 6UT C17 C6 C 0 1 N N N -33.399 6.688 -25.182 5.407 -1.974 -0.903 C17 6UT 13 6UT N18 N5 N 0 1 N N N -34.723 6.789 -25.135 5.880 -2.162 -2.150 N18 6UT 14 6UT C7 C7 C 0 1 Y N N -33.372 8.522 -22.954 3.900 1.521 -0.877 C7 6UT 15 6UT C12 C8 C 0 1 Y N N -33.967 9.449 -23.808 3.095 1.983 -1.846 C12 6UT 16 6UT N11 N6 N 0 1 Y N N -34.942 10.151 -23.159 2.257 2.939 -1.340 N11 6UT 17 6UT C10 C9 C 0 1 Y N N -35.046 9.754 -21.864 2.510 3.120 0.001 C10 6UT 18 6UT C16 C10 C 0 1 Y N N -35.834 10.123 -20.784 1.962 3.948 0.976 C16 6UT 19 6UT C15 C11 C 0 1 Y N N -35.653 9.481 -19.561 2.441 3.896 2.266 C15 6UT 20 6UT C14 C12 C 0 1 Y N N -34.694 8.476 -19.379 3.468 3.025 2.605 C14 6UT 21 6UT C13 C13 C 0 1 Y N N -33.880 8.064 -20.430 4.021 2.204 1.664 C13 6UT 22 6UT C9 C14 C 0 1 Y N N -34.051 8.692 -21.657 3.546 2.236 0.351 C9 6UT 23 6UT P1 P1 P 0 1 N N N -31.562 3.723 -24.162 2.651 -1.818 1.069 P1 6UT 24 6UT "O5'" O4 O 0 1 N N N -30.290 3.330 -25.070 1.418 -1.208 0.232 "O5'" 6UT 25 6UT "C5'" C15 C 0 1 N N N -30.427 3.166 -26.475 0.804 0.042 0.551 "C5'" 6UT 26 6UT "C4'" C16 C 0 1 N N R -29.409 4.061 -27.154 -0.329 0.320 -0.438 "C4'" 6UT 27 6UT "O4'" O5 O 0 1 N N N -29.321 3.606 -28.499 -1.386 -0.636 -0.252 "O4'" 6UT 28 6UT "C3'" C17 C 0 1 N N S -29.848 5.526 -27.208 -0.921 1.719 -0.177 "C3'" 6UT 29 6UT "O3'" O6 O 0 1 N N N -28.935 6.380 -26.492 -0.784 2.545 -1.335 "O3'" 6UT 30 6UT "C2'" C18 C 0 1 N N R -29.912 5.857 -28.692 -2.416 1.449 0.121 "C2'" 6UT 31 6UT "O2'" O7 O 0 1 N N N -29.413 7.160 -29.032 -3.247 2.430 -0.503 "O2'" 6UT 32 6UT "C1'" C19 C 0 1 N N R -29.092 4.736 -29.316 -2.628 0.050 -0.522 "C1'" 6UT 33 6UT N9 N7 N 0 1 Y N N -29.563 4.403 -30.662 -3.751 -0.645 0.111 N9 6UT 34 6UT C8 C20 C 0 1 Y N N -30.830 4.162 -31.049 -3.671 -1.544 1.135 C8 6UT 35 6UT N7 N8 N 0 1 Y N N -30.863 3.872 -32.376 -4.861 -1.963 1.448 N7 6UT 36 6UT C6 C21 C 0 1 N N N -28.916 3.724 -34.115 -7.183 -1.428 0.536 C6 6UT 37 6UT O6 O8 O 0 1 N N N -29.651 3.416 -35.214 -7.834 -2.154 1.267 O6 6UT 38 6UT C11 C22 C 0 1 N N N -35.466 7.402 -26.222 6.876 -3.206 -2.406 C11 6UT 39 6UT H1 H1 H 0 1 N N N -31.922 2.494 -22.573 3.133 -3.430 -0.333 H1 6UT 40 6UT H2 H2 H 0 1 N N N -33.421 5.745 -23.262 3.490 -1.095 -1.234 H2 6UT 41 6UT H3 H3 H 0 1 N N N -24.937 4.527 -32.384 -7.182 1.483 -2.744 H3 6UT 42 6UT H4 H4 H 0 1 N N N -25.057 4.152 -34.071 -8.659 0.861 -2.240 H4 6UT 43 6UT H5 H5 H 0 1 N N N -27.099 3.740 -35.035 -8.754 -0.696 -0.498 H5 6UT 44 6UT H6 H6 H 0 1 N N N -30.878 5.727 -23.418 3.913 0.045 1.128 H6 6UT 45 6UT H7 H7 H 0 1 N N N -31.779 7.277 -22.280 5.803 0.698 -0.370 H7 6UT 46 6UT H8 H8 H 0 1 N N N -31.515 8.040 -23.884 5.306 0.433 -2.058 H8 6UT 47 6UT H9 H9 H 0 1 N N N -35.216 6.437 -24.339 5.563 -1.606 -2.879 H9 6UT 48 6UT H10 H10 H 0 1 N N N -33.694 9.593 -24.843 3.106 1.650 -2.874 H10 6UT 49 6UT H11 H11 H 0 1 N N N -35.504 10.862 -23.581 1.585 3.418 -1.850 H11 6UT 50 6UT H12 H12 H 0 1 N N N -36.578 10.898 -20.890 1.163 4.629 0.722 H12 6UT 51 6UT H13 H13 H 0 1 N N N -36.273 9.768 -18.725 2.015 4.539 3.022 H13 6UT 52 6UT H14 H14 H 0 1 N N N -34.585 8.014 -18.409 3.833 2.997 3.622 H14 6UT 53 6UT H15 H15 H 0 1 N N N -33.143 7.286 -20.297 4.820 1.529 1.935 H15 6UT 54 6UT H16 H16 H 0 1 N N N -31.442 3.452 -26.787 0.401 0.001 1.563 H16 6UT 55 6UT H17 H17 H 0 1 N N N -30.242 2.117 -26.748 1.546 0.838 0.487 H17 6UT 56 6UT H18 H18 H 0 1 N N N -28.439 3.982 -26.641 0.047 0.263 -1.459 H18 6UT 57 6UT H19 H19 H 0 1 N N N -30.858 5.610 -26.780 -0.437 2.184 0.682 H19 6UT 58 6UT H20 H20 H 0 1 N N N -28.928 6.138 -25.573 -1.140 3.437 -1.226 H20 6UT 59 6UT H21 H21 H 0 1 N N N -30.954 5.758 -29.029 -2.599 1.414 1.195 H21 6UT 60 6UT H22 H22 H 0 1 N N N -29.954 7.824 -28.622 -3.086 3.333 -0.198 H22 6UT 61 6UT H23 H23 H 0 1 N N N -28.028 5.014 -29.333 -2.789 0.142 -1.597 H23 6UT 62 6UT H24 H24 H 0 1 N N N -31.693 4.194 -30.400 -2.755 -1.860 1.613 H24 6UT 63 6UT H25 H25 H 0 1 N N N -36.541 7.386 -25.987 7.768 -3.011 -1.812 H25 6UT 64 6UT H26 H26 H 0 1 N N N -35.135 8.443 -26.351 6.462 -4.177 -2.132 H26 6UT 65 6UT H27 H27 H 0 1 N N N -35.285 6.842 -27.151 7.137 -3.208 -3.464 H27 6UT 66 # # 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 6UT O6 C6 DOUB N N 1 6UT N1 C6 SING N N 2 6UT N1 C2 SING N N 3 6UT C6 C5 SING N N 4 6UT N2 C2 SING N N 5 6UT C2 N3 DOUB N N 6 6UT C5 N7 SING Y N 7 6UT C5 C4 DOUB Y N 8 6UT N7 C8 DOUB Y N 9 6UT N3 C4 SING N N 10 6UT C4 N9 SING Y N 11 6UT C8 N9 SING Y N 12 6UT N9 "C1'" SING N N 13 6UT "C1'" "C2'" SING N N 14 6UT "C1'" "O4'" SING N N 15 6UT "O2'" "C2'" SING N N 16 6UT "C2'" "C3'" SING N N 17 6UT "O4'" "C4'" SING N N 18 6UT "C3'" "C4'" SING N N 19 6UT "C3'" "O3'" SING N N 20 6UT "C4'" "C5'" SING N N 21 6UT "C5'" "O5'" SING N N 22 6UT C11 N18 SING N N 23 6UT O19 C17 DOUB N N 24 6UT C17 N18 SING N N 25 6UT C17 C1 SING N N 26 6UT "O5'" P1 SING N N 27 6UT O2 P1 DOUB N N 28 6UT P1 N4 SING N N 29 6UT P1 O3 SING N N 30 6UT N4 C1 SING N N 31 6UT C1 C3 SING N N 32 6UT C12 N11 SING Y N 33 6UT C12 C7 DOUB Y N 34 6UT C3 C7 SING N N 35 6UT N11 C10 SING Y N 36 6UT C7 C9 SING Y N 37 6UT C10 C9 DOUB Y N 38 6UT C10 C16 SING Y N 39 6UT C9 C13 SING Y N 40 6UT C16 C15 DOUB Y N 41 6UT C13 C14 DOUB Y N 42 6UT C15 C14 SING Y N 43 6UT O3 H1 SING N N 44 6UT C1 H2 SING N N 45 6UT N2 H3 SING N N 46 6UT N2 H4 SING N N 47 6UT N1 H5 SING N N 48 6UT N4 H6 SING N N 49 6UT C3 H7 SING N N 50 6UT C3 H8 SING N N 51 6UT N18 H9 SING N N 52 6UT C12 H10 SING N N 53 6UT N11 H11 SING N N 54 6UT C16 H12 SING N N 55 6UT C15 H13 SING N N 56 6UT C14 H14 SING N N 57 6UT C13 H15 SING N N 58 6UT "C5'" H16 SING N N 59 6UT "C5'" H17 SING N N 60 6UT "C4'" H18 SING N N 61 6UT "C3'" H19 SING N N 62 6UT "O3'" H20 SING N N 63 6UT "C2'" H21 SING N N 64 6UT "O2'" H22 SING N N 65 6UT "C1'" H23 SING N N 66 6UT C8 H24 SING N N 67 6UT C11 H25 SING N N 68 6UT C11 H26 SING N N 69 6UT C11 H27 SING N N 70 # # 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 6UT InChI InChI 1.03 "InChI=1S/C22H27N8O8P/c1-24-19(33)13(6-10-7-25-12-5-3-2-4-11(10)12)29-39(35,36)37-8-14-16(31)17(32)21(38-14)30-9-26-15-18(30)27-22(23)28-20(15)34/h2-5,7,9,13-14,16-17,21,25,31-32H,6,8H2,1H3,(H,24,33)(H2,29,35,36)(H3,23,27,28,34)/t13-,14+,16+,17+,21+/m0/s1" 6UT InChIKey InChI 1.03 RVXFFUUVRZGQHL-QMBVYZDCSA-N 6UT SMILES_CANONICAL CACTVS 3.385 "CNC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)NC(=Nc45)N" 6UT SMILES CACTVS 3.385 "CNC(=O)[CH](Cc1c[nH]c2ccccc12)N[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)NC(=Nc45)N" 6UT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4N=C(NC5=O)N)O)O" 6UT SMILES "OpenEye OEToolkits" 2.0.5 "CNC(=O)C(Cc1c[nH]c2c1cccc2)NP(=O)(O)OCC3C(C(C(O3)n4cnc5c4N=C(NC5=O)N)O)O" # _pdbx_chem_comp_identifier.comp_id 6UT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]phosphonamidic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6UT "Create component" 2016-06-28 RCSB 6UT "Initial release" 2017-06-28 RCSB 6UT "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6UT _pdbx_chem_comp_synonyms.name L-Trp-G _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##