data_O1T # _chem_comp.id O1T _chem_comp.name "[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 Cl F N4 O9 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-21 _chem_comp.pdbx_modified_date 2020-04-17 _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 580.825 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O1T _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 6XUQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 O1T N1 N1 N 0 1 Y N N -13.896 20.223 -33.903 -0.767 -0.042 1.167 N1 O1T 1 O1T N3 N2 N 0 1 N N N -11.203 23.444 -35.566 -4.763 -0.707 -0.393 N3 O1T 2 O1T C4 C1 C 0 1 N N N -17.976 17.650 -29.479 6.264 -1.306 -1.210 C4 O1T 3 O1T C5 C2 C 0 1 N N R -15.572 19.195 -35.414 0.637 1.965 0.451 C5 O1T 4 O1T C6 C3 C 0 1 Y N N -13.012 21.197 -33.984 -1.948 -0.526 0.911 C6 O1T 5 O1T C7 C4 C 0 1 Y N N -13.040 21.818 -35.258 -2.589 0.323 -0.020 C7 O1T 6 O1T C8 C5 C 0 1 Y N N -14.040 21.131 -35.954 -1.695 1.369 -0.310 C8 O1T 7 O1T C10 C6 C 0 1 Y N N -12.858 23.171 -37.264 -4.151 1.335 -1.533 C10 O1T 8 O1T C13 C7 C 0 1 Y N N -11.279 25.379 -33.959 -7.062 -1.467 -0.223 C13 O1T 9 O1T C15 C8 C 0 1 Y N N -12.759 26.878 -32.766 -9.267 -1.699 0.679 C15 O1T 10 O1T C17 C9 C 0 1 Y N N -11.053 27.777 -34.210 -7.585 -3.329 1.188 C17 O1T 11 O1T F F1 F 0 1 N N N -12.566 29.198 -33.100 -9.771 -3.546 2.076 F O1T 12 O1T C18 C10 C 0 1 Y N N -10.646 26.488 -34.516 -6.676 -2.630 0.417 C18 O1T 13 O1T C16 C11 C 0 1 Y N N -12.111 27.936 -33.350 -8.882 -2.864 1.321 C16 O1T 14 O1T C14 C12 C 0 1 Y N N -12.336 25.596 -33.079 -8.357 -1.002 -0.092 C14 O1T 15 O1T C12 C13 C 0 1 N N S -10.801 23.966 -34.259 -6.068 -0.702 -1.059 C12 O1T 16 O1T C19 C14 C 0 1 N N N -9.284 23.841 -34.146 -5.941 -1.364 -2.433 C19 O1T 17 O1T C11 C15 C 0 1 Y N N -12.404 22.861 -35.981 -3.850 0.307 -0.649 C11 O1T 18 O1T C9 C16 C 0 1 Y N N -13.840 22.376 -37.816 -3.214 2.329 -1.765 C9 O1T 19 O1T CL CL1 CL 0 0 N N N -14.225 22.572 -39.502 -3.597 3.612 -2.871 CL O1T 20 O1T N2 N3 N 0 1 Y N N -14.449 21.373 -37.204 -2.041 2.325 -1.165 N2 O1T 21 O1T N N4 N 0 1 Y N N -14.527 20.180 -35.119 -0.569 1.133 0.431 N O1T 22 O1T C1 C17 C 0 1 N N R -15.033 17.806 -35.787 0.743 2.727 1.791 C1 O1T 23 O1T O1 O1 O 0 1 N N N -15.793 17.232 -36.845 0.260 4.064 1.646 O1 O1T 24 O1T O8 O2 O 0 1 N N N -16.479 19.017 -34.333 1.820 1.138 0.402 O8 O1T 25 O1T C2 C18 C 0 1 N N R -16.596 17.606 -34.034 2.885 1.967 0.915 C2 O1T 26 O1T C C19 C 0 1 N N S -15.268 17.035 -34.491 2.256 2.728 2.103 C O1T 27 O1T O O3 O 0 1 N N N -15.376 15.622 -34.591 2.754 4.066 2.161 O O1T 28 O1T C3 C20 C 0 1 N N N -16.825 17.378 -32.562 4.051 1.100 1.395 C3 O1T 29 O1T O2 O4 O 0 1 N N N -18.119 17.843 -32.172 4.645 0.439 0.276 O2 O1T 30 O1T P P1 P 0 1 N N N -18.875 17.175 -30.969 5.902 -0.558 0.413 P O1T 31 O1T O7 O5 O 0 1 N N N -19.107 15.680 -31.110 5.582 -1.625 1.388 O7 O1T 32 O1T O6 O6 O 0 1 N N N -20.254 17.907 -30.899 7.188 0.267 0.922 O6 O1T 33 O1T P1 P2 P 0 1 N N N -17.508 19.385 -29.392 7.687 -2.434 -1.055 P1 O1T 34 O1T O5 O7 O 0 1 N N N -16.949 19.943 -30.663 7.367 -3.501 -0.080 O5 O1T 35 O1T O4 O8 O 0 1 N N N -18.802 20.123 -28.997 8.006 -3.095 -2.488 O4 O1T 36 O1T O3 O9 O 0 1 N N N -16.505 19.539 -28.243 8.973 -1.610 -0.546 O3 O1T 37 O1T H1 H1 H 0 1 N N N -10.514 22.749 -35.771 -4.538 -1.418 0.228 H1 O1T 38 O1T H2 H2 H 0 1 N N N -18.612 17.424 -28.610 5.393 -1.864 -1.554 H2 O1T 39 O1T H3 H3 H 0 1 N N N -17.058 17.046 -29.428 6.499 -0.520 -1.928 H3 O1T 40 O1T H4 H4 H 0 1 N N N -16.139 19.560 -36.283 0.628 2.664 -0.385 H4 O1T 41 O1T H5 H5 H 0 1 N N N -12.350 21.486 -33.181 -2.367 -1.425 1.337 H5 O1T 42 O1T H6 H6 H 0 1 N N N -12.451 24.010 -37.809 -5.106 1.359 -2.035 H6 O1T 43 O1T H7 H7 H 0 1 N N N -13.577 27.040 -32.080 -10.279 -1.335 0.782 H7 O1T 44 O1T H8 H8 H 0 1 N N N -10.551 28.633 -34.637 -7.283 -4.238 1.688 H8 O1T 45 O1T H9 H9 H 0 1 N N N -9.823 26.340 -35.199 -5.664 -2.993 0.314 H9 O1T 46 O1T H10 H10 H 0 1 N N N -12.836 24.749 -32.632 -8.657 -0.093 -0.592 H10 O1T 47 O1T H11 H11 H 0 1 N N N -11.235 23.310 -33.490 -6.410 0.325 -1.181 H11 O1T 48 O1T H12 H12 H 0 1 N N N -8.955 24.228 -33.170 -6.912 -1.361 -2.929 H12 O1T 49 O1T H13 H13 H 0 1 N N N -8.996 22.783 -34.237 -5.222 -0.811 -3.037 H13 O1T 50 O1T H14 H14 H 0 1 N N N -8.808 24.422 -34.950 -5.599 -2.392 -2.311 H14 O1T 51 O1T H15 H15 H 0 1 N N N -13.960 17.857 -36.022 0.192 2.203 2.572 H15 O1T 52 O1T H16 H16 H 0 1 N N N -15.443 16.375 -37.059 0.304 4.588 2.458 H16 O1T 53 O1T H17 H17 H 0 1 N N N -17.414 17.153 -34.613 3.223 2.667 0.151 H17 O1T 54 O1T H18 H18 H 0 1 N N N -14.489 17.310 -33.765 2.453 2.205 3.039 H18 O1T 55 O1T H19 H19 H 0 1 N N N -15.520 15.253 -33.728 2.348 4.607 2.852 H19 O1T 56 O1T H20 H20 H 0 1 N N N -16.749 16.302 -32.348 4.795 1.729 1.883 H20 O1T 57 O1T H21 H21 H 0 1 N N N -16.059 17.921 -31.989 3.683 0.357 2.103 H21 O1T 58 O1T H22 H22 H 0 1 N N N -20.955 17.269 -30.959 7.455 0.984 0.331 H22 O1T 59 O1T H23 H23 H 0 1 N N N -18.994 20.793 -29.642 8.754 -3.708 -2.481 H23 O1T 60 O1T H24 H24 H 0 1 N N N -15.717 19.962 -28.564 9.240 -0.893 -1.137 H24 O1T 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 O1T CL C9 SING N N 1 O1T C9 C10 DOUB Y N 2 O1T C9 N2 SING Y N 3 O1T C10 C11 SING Y N 4 O1T N2 C8 DOUB Y N 5 O1T O1 C1 SING N N 6 O1T C11 N3 SING N N 7 O1T C11 C7 DOUB Y N 8 O1T C8 C7 SING Y N 9 O1T C8 N SING Y N 10 O1T C1 C5 SING N N 11 O1T C1 C SING N N 12 O1T N3 C12 SING N N 13 O1T C5 N SING N N 14 O1T C5 O8 SING N N 15 O1T C7 C6 SING Y N 16 O1T N N1 SING Y N 17 O1T O C SING N N 18 O1T C18 C17 DOUB Y N 19 O1T C18 C13 SING Y N 20 O1T C C2 SING N N 21 O1T O8 C2 SING N N 22 O1T C12 C19 SING N N 23 O1T C12 C13 SING N N 24 O1T C17 C16 SING Y N 25 O1T C2 C3 SING N N 26 O1T C6 N1 DOUB Y N 27 O1T C13 C14 DOUB Y N 28 O1T C16 F SING N N 29 O1T C16 C15 DOUB Y N 30 O1T C14 C15 SING Y N 31 O1T C3 O2 SING N N 32 O1T O2 P SING N N 33 O1T O7 P DOUB N N 34 O1T P O6 SING N N 35 O1T P C4 SING N N 36 O1T O5 P1 DOUB N N 37 O1T C4 P1 SING N N 38 O1T P1 O4 SING N N 39 O1T P1 O3 SING N N 40 O1T N3 H1 SING N N 41 O1T C4 H2 SING N N 42 O1T C4 H3 SING N N 43 O1T C5 H4 SING N N 44 O1T C6 H5 SING N N 45 O1T C10 H6 SING N N 46 O1T C15 H7 SING N N 47 O1T C17 H8 SING N N 48 O1T C18 H9 SING N N 49 O1T C14 H10 SING N N 50 O1T C12 H11 SING N N 51 O1T C19 H12 SING N N 52 O1T C19 H13 SING N N 53 O1T C19 H14 SING N N 54 O1T C1 H15 SING N N 55 O1T O1 H16 SING N N 56 O1T C2 H17 SING N N 57 O1T C H18 SING N N 58 O1T O H19 SING N N 59 O1T C3 H20 SING N N 60 O1T C3 H21 SING N N 61 O1T O6 H22 SING N N 62 O1T O4 H23 SING N N 63 O1T O3 H24 SING N N 64 # # 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 O1T InChI InChI 1.03 "InChI=1S/C20H24ClFN4O9P2/c1-10(11-2-4-12(22)5-3-11)24-14-6-16(21)25-19-13(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1" O1T InChIKey InChI 1.03 ZOJVDXWVVGFWSE-KCVUFLITSA-N O1T SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1cc(Cl)nc2n(ncc12)[C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)c4ccc(F)cc4" O1T SMILES CACTVS 3.385 "C[CH](Nc1cc(Cl)nc2n(ncc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)c4ccc(F)cc4" O1T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccc(cc1)F)Nc2cc(nc3c2cnn3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl" O1T SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(cc1)F)Nc2cc(nc3c2cnn3C4C(C(C(O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl" # _pdbx_chem_comp_identifier.comp_id O1T _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic 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 O1T "Create component" 2020-01-21 PDBE O1T "Initial release" 2020-04-22 RCSB ##