data_KT8 # _chem_comp.id KT8 _chem_comp.name "2'3'-cyclic-GMP-2'F-2'dAMP" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 F N10 O12 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-20 _chem_comp.pdbx_modified_date 2019-11-22 _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 676.402 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KT8 _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 6S27 _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 KT8 C1 C1 C 0 1 Y N N -16.783 21.786 -7.710 6.395 -0.285 0.167 C1 KT8 1 KT8 N2 N1 N 0 1 Y N N -18.043 21.933 -7.448 5.310 0.549 0.175 N2 KT8 2 KT8 C3 C2 C 0 1 N N N -15.063 19.992 -7.657 8.502 -0.459 1.343 C3 KT8 3 KT8 C4 C3 C 0 1 Y N N -18.508 20.767 -7.029 5.541 1.513 1.113 C4 KT8 4 KT8 N5 N2 N 0 1 Y N N -22.537 15.419 -9.533 -7.689 0.622 0.228 N5 KT8 5 KT8 C11 C4 C 0 1 Y N N -21.719 16.372 -9.974 -6.931 -0.470 0.202 C11 KT8 6 KT8 C13 C5 C 0 1 Y N N -19.870 14.768 -9.760 -8.840 -1.720 0.980 C13 KT8 7 KT8 C14 C6 C 0 1 Y N N -20.719 18.122 -10.701 -5.423 -2.071 0.051 C14 KT8 8 KT8 C15 C7 C 0 1 N N R -22.934 20.040 -8.931 -2.503 1.110 0.167 C15 KT8 9 KT8 C16 C8 C 0 1 N N R -23.293 18.582 -8.932 -3.969 0.923 0.614 C16 KT8 10 KT8 C17 C9 C 0 1 N N R -23.168 18.261 -10.366 -4.635 0.237 -0.591 C17 KT8 11 KT8 N N3 N 0 1 N N N -14.219 20.892 -8.104 8.766 -1.559 0.604 N KT8 12 KT8 C C10 C 0 1 N N N -14.607 22.133 -8.333 7.865 -1.999 -0.320 C KT8 13 KT8 O O1 O 0 1 N N N -14.693 18.837 -7.443 9.301 -0.057 2.173 O KT8 14 KT8 C10 C11 C 0 1 Y N N -22.077 14.218 -9.224 -8.948 0.555 0.605 C10 KT8 15 KT8 C12 C12 C 0 1 Y N N -20.317 16.102 -10.128 -7.492 -1.700 0.585 C12 KT8 16 KT8 C18 C13 C 0 1 N N R -23.432 20.559 -10.262 -2.320 0.084 -0.962 C18 KT8 17 KT8 C19 C14 C 0 1 N N N -22.672 21.700 -10.889 -1.434 -1.068 -0.482 C19 KT8 18 KT8 C2 C15 C 0 1 Y N N -16.444 20.414 -7.425 7.277 0.216 1.131 C2 KT8 19 KT8 C5 C16 C 0 1 N N R -21.225 23.506 -7.851 2.196 0.437 0.746 C5 KT8 20 KT8 C6 C17 C 0 1 N N R -20.027 22.912 -8.535 3.123 -0.553 -0.001 C6 KT8 21 KT8 C7 C18 C 0 1 N N R -18.859 23.140 -7.590 4.122 0.429 -0.668 C7 KT8 22 KT8 C8 C19 C 0 1 N N R -20.839 23.481 -6.417 2.120 1.577 -0.305 C8 KT8 23 KT8 C9 C20 C 0 1 N N N -21.542 22.343 -5.751 1.604 2.850 0.345 C9 KT8 24 KT8 F1 F1 F 0 1 N N N -24.540 18.268 -8.481 -4.569 2.156 0.869 F1 KT8 25 KT8 N1 N4 N 0 1 N N N -15.841 22.587 -8.152 6.723 -1.383 -0.525 N1 KT8 26 KT8 N3 N5 N 0 1 Y N N -17.553 19.836 -7.014 6.698 1.314 1.673 N3 KT8 27 KT8 N4 N6 N 0 1 Y N N -20.792 13.906 -9.333 -9.519 -0.577 0.974 N4 KT8 28 KT8 N6 N7 N 0 1 Y N N -21.880 17.599 -10.359 -5.627 -0.735 -0.129 N6 KT8 29 KT8 N7 N8 N 0 1 Y N N -19.755 17.217 -10.565 -6.519 -2.635 0.470 N7 KT8 30 KT8 N8 N9 N 0 1 N N N -13.720 23.013 -8.785 8.158 -3.122 -1.053 N8 KT8 31 KT8 N9 N10 N 0 1 N N N -18.583 14.431 -9.857 -9.447 -2.902 1.367 N9 KT8 32 KT8 O1 O2 O 0 1 N N N -19.451 23.294 -6.342 3.471 1.706 -0.774 O1 KT8 33 KT8 O10 O3 O 0 1 N N N -21.535 24.844 -8.222 0.923 -0.099 1.039 O10 KT8 34 KT8 O2 O4 O 0 1 N N N -21.425 21.215 -6.567 0.185 2.752 0.514 O2 KT8 35 KT8 O20 O5 O 0 1 N N N -21.990 18.906 -6.588 -1.023 4.549 -0.784 O20 KT8 36 KT8 O21 O6 O 0 1 N N N -18.971 21.818 -11.346 0.896 -2.681 0.570 O21 KT8 37 KT8 O3 O7 O 0 1 N N N -23.358 20.377 -5.288 -0.342 2.482 -2.061 O3 KT8 38 KT8 O4 O8 O 0 1 N N N -20.536 23.367 -12.207 0.986 -3.111 -1.912 O4 KT8 39 KT8 O5 O9 O 0 1 N N N -23.180 19.472 -11.102 -3.605 -0.430 -1.323 O5 KT8 40 KT8 O7 O10 O 0 1 N N N -23.462 20.551 -7.746 -2.295 2.434 -0.308 O7 KT8 41 KT8 O8 O11 O 0 1 N N N -21.281 21.453 -10.814 -0.179 -1.015 -1.160 O8 KT8 42 KT8 O9 O12 O 0 1 N N N -19.895 23.455 -9.829 2.431 -1.251 -1.022 O9 KT8 43 KT8 P P1 P 0 1 N N N -22.590 20.215 -6.509 -0.866 3.078 -0.660 P KT8 44 KT8 P1 P2 P 0 1 N N N -20.190 22.543 -11.065 1.039 -2.030 -0.895 P1 KT8 45 KT8 H9 H1 H 0 1 N N N -19.533 20.591 -6.736 4.864 2.319 1.354 H9 KT8 46 KT8 H15 H2 H 0 1 N N N -20.573 19.136 -11.042 -4.491 -2.586 -0.128 H15 KT8 47 KT8 H4 H3 H 0 1 N N N -21.837 20.126 -8.918 -1.829 0.888 0.991 H4 KT8 48 KT8 H5 H4 H 0 1 N N N -22.525 18.029 -8.371 -4.023 0.281 1.489 H5 KT8 49 KT8 H6 H5 H 0 1 N N N -23.968 17.578 -10.688 -5.118 0.981 -1.220 H6 KT8 50 KT8 H8 H6 H 0 1 N N N -13.268 20.634 -8.274 9.600 -2.037 0.732 H8 KT8 51 KT8 H14 H7 H 0 1 N N N -22.769 13.468 -8.872 -9.537 1.461 0.614 H14 KT8 52 KT8 H7 H8 H 0 1 N N N -24.504 20.798 -10.203 -1.862 0.562 -1.825 H7 KT8 53 KT8 H18 H9 H 0 1 N N N -22.906 22.632 -10.353 -1.275 -0.981 0.588 H18 KT8 54 KT8 H17 H10 H 0 1 N N N -22.968 21.799 -11.944 -1.922 -2.017 -0.700 H17 KT8 55 KT8 H H11 H 0 1 N N N -22.095 22.852 -8.009 2.692 0.804 1.646 H KT8 56 KT8 H1 H12 H 0 1 N N N -20.186 21.826 -8.614 3.631 -1.208 0.685 H1 KT8 57 KT8 H2 H13 H 0 1 N N N -18.261 24.010 -7.899 4.388 0.065 -1.652 H2 KT8 58 KT8 H3 H14 H 0 1 N N N -21.134 24.426 -5.938 1.482 1.263 -1.125 H3 KT8 59 KT8 H11 H15 H 0 1 N N N -22.604 22.593 -5.612 2.069 2.957 1.330 H11 KT8 60 KT8 H10 H16 H 0 1 N N N -21.081 22.143 -4.772 1.863 3.719 -0.259 H10 KT8 61 KT8 H20 H17 H 0 1 N N N -13.999 23.956 -8.968 7.526 -3.449 -1.712 H20 KT8 62 KT8 H21 H18 H 0 1 N N N -12.773 22.733 -8.942 8.998 -3.587 -0.913 H21 KT8 63 KT8 H23 H19 H 0 1 N N N -18.464 13.481 -9.568 -10.379 -2.903 1.638 H23 KT8 64 KT8 H22 H20 H 0 1 N N N -18.283 14.531 -10.806 -8.941 -3.729 1.368 H22 KT8 65 KT8 H19 H21 H 0 1 N N N -22.302 25.136 -7.743 0.305 0.541 1.418 H19 KT8 66 KT8 H12 H22 H 0 1 N N N -18.664 22.040 -12.217 0.071 -3.167 0.707 H12 KT8 67 KT8 H13 H23 H 0 1 N N N -23.312 19.578 -4.776 0.511 2.837 -2.345 H13 KT8 68 # # 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 KT8 O4 P1 DOUB N N 1 KT8 O21 P1 SING N N 2 KT8 O5 C17 SING N N 3 KT8 O5 C18 SING N N 4 KT8 P1 O8 SING N N 5 KT8 P1 O9 SING N N 6 KT8 C19 O8 SING N N 7 KT8 C19 C18 SING N N 8 KT8 C14 N7 DOUB Y N 9 KT8 C14 N6 SING Y N 10 KT8 N7 C12 SING Y N 11 KT8 C17 N6 SING N N 12 KT8 C17 C16 SING N N 13 KT8 N6 C11 SING Y N 14 KT8 C18 C15 SING N N 15 KT8 C12 C11 DOUB Y N 16 KT8 C12 C13 SING Y N 17 KT8 C11 N5 SING Y N 18 KT8 N9 C13 SING N N 19 KT8 O9 C6 SING N N 20 KT8 C13 N4 DOUB Y N 21 KT8 N5 C10 DOUB Y N 22 KT8 N4 C10 SING Y N 23 KT8 C16 C15 SING N N 24 KT8 C16 F1 SING N N 25 KT8 C15 O7 SING N N 26 KT8 N8 C SING N N 27 KT8 C6 C5 SING N N 28 KT8 C6 C7 SING N N 29 KT8 C N1 DOUB N N 30 KT8 C N SING N N 31 KT8 O10 C5 SING N N 32 KT8 N1 C1 SING N N 33 KT8 N C3 SING N N 34 KT8 C5 C8 SING N N 35 KT8 O7 P SING N N 36 KT8 C1 N2 SING Y N 37 KT8 C1 C2 DOUB Y N 38 KT8 C3 O DOUB N N 39 KT8 C3 C2 SING N N 40 KT8 C7 N2 SING N N 41 KT8 C7 O1 SING N N 42 KT8 N2 C4 SING Y N 43 KT8 C2 N3 SING Y N 44 KT8 C4 N3 DOUB Y N 45 KT8 O20 P DOUB N N 46 KT8 O2 P SING N N 47 KT8 O2 C9 SING N N 48 KT8 P O3 SING N N 49 KT8 C8 O1 SING N N 50 KT8 C8 C9 SING N N 51 KT8 C4 H9 SING N N 52 KT8 C14 H15 SING N N 53 KT8 C15 H4 SING N N 54 KT8 C16 H5 SING N N 55 KT8 C17 H6 SING N N 56 KT8 N H8 SING N N 57 KT8 C10 H14 SING N N 58 KT8 C18 H7 SING N N 59 KT8 C19 H18 SING N N 60 KT8 C19 H17 SING N N 61 KT8 C5 H SING N N 62 KT8 C6 H1 SING N N 63 KT8 C7 H2 SING N N 64 KT8 C8 H3 SING N N 65 KT8 C9 H11 SING N N 66 KT8 C9 H10 SING N N 67 KT8 N8 H20 SING N N 68 KT8 N8 H21 SING N N 69 KT8 N9 H23 SING N N 70 KT8 N9 H22 SING N N 71 KT8 O10 H19 SING N N 72 KT8 O21 H12 SING N N 73 KT8 O3 H13 SING N N 74 # # 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 KT8 InChI InChI 1.03 "InChI=1S/C20H23FN10O12P2/c21-8-12-7(41-18(8)30-4-26-9-14(22)24-3-25-15(9)30)2-39-45(36,37)43-13-11(32)6(1-38-44(34,35)42-12)40-19(13)31-5-27-10-16(31)28-20(23)29-17(10)33/h3-8,11-13,18-19,32H,1-2H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,28,29,33)/t6-,7-,8-,11-,12-,13-,18-,19-/m1/s1" KT8 InChIKey InChI 1.03 VSWSFOHKUMIXAS-XBNNLADJSA-N KT8 SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6cnc7c(N)ncnc67" KT8 SMILES CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]3[CH]4O)n6cnc7c(N)ncnc67" KT8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H]([C@@H](COP(=O)(O4)O)O[C@H]5n6cnc7c6N=C(NC7=O)N)O)O)F)N" KT8 SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(C(COP(=O)(O4)O)OC5n6cnc7c6N=C(NC7=O)N)O)O)F)N" # _pdbx_chem_comp_identifier.comp_id KT8 _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 "9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-3,12,18-tris(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-2-azanyl-1~{H}-purin-6-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KT8 "Create component" 2019-06-20 PDBE KT8 "Initial release" 2019-11-27 RCSB ##