data_FTG # _chem_comp.id FTG _chem_comp.name "(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H40 N8 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-SKI-72" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-16 _chem_comp.pdbx_modified_date 2021-03-01 _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 604.700 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FTG _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 6D2L _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 FTG O3 O1 O 0 1 N N N 16.359 -31.938 29.834 2.751 3.218 -1.755 O3 FTG 1 FTG C4 C1 C 0 1 N N S 16.637 -37.230 29.524 -1.967 1.446 0.856 C4 FTG 2 FTG C5 C2 C 0 1 N N N 17.216 -36.060 30.333 -1.076 2.685 0.749 C5 FTG 3 FTG O4 O2 O 0 1 N N N 15.758 -39.880 30.825 -2.042 -1.507 0.612 O4 FTG 4 FTG C6 C3 C 0 1 N N N 16.288 -34.879 30.611 0.272 2.293 0.140 C6 FTG 5 FTG N1 N1 N 0 1 N N N 17.606 -33.868 32.612 0.463 4.398 -1.097 N1 FTG 6 FTG C7 C4 C 0 1 N N S 17.144 -33.728 31.220 1.113 3.551 -0.089 C7 FTG 7 FTG C8 C5 C 0 1 N N N 16.407 -32.382 30.976 2.484 3.156 -0.574 C8 FTG 8 FTG N2 N2 N 0 1 N N N 18.137 -37.048 27.672 -3.974 2.751 0.339 N2 FTG 9 FTG C9 C6 C 0 1 N N N 15.221 -30.460 31.905 4.748 2.352 -0.165 C9 FTG 10 FTG C10 C7 C 0 1 N N N 13.795 -30.573 31.394 5.604 1.915 1.026 C10 FTG 11 FTG C11 C8 C 0 1 Y N N 12.845 -30.985 32.491 6.975 1.521 0.541 C11 FTG 12 FTG C12 C9 C 0 1 Y N N 12.200 -30.032 33.263 7.226 0.213 0.170 C12 FTG 13 FTG N3 N3 N 0 1 Y N N 15.454 -41.353 32.612 -1.464 -3.683 -0.197 N3 FTG 14 FTG C13 C10 C 0 1 Y N N 11.437 -30.395 34.359 8.482 -0.151 -0.274 C13 FTG 15 FTG C14 C11 C 0 1 Y N N 11.302 -31.734 34.690 9.493 0.797 -0.348 C14 FTG 16 FTG N4 N4 N 0 1 Y N N 15.917 -43.722 32.269 -2.488 -5.951 -0.017 N4 FTG 17 FTG N N5 N 0 1 N N N 15.862 -31.761 32.018 3.415 2.735 0.306 N FTG 18 FTG C17 C12 C 0 1 Y N N 12.672 -32.321 32.814 7.978 2.469 0.463 C17 FTG 19 FTG C16 C13 C 0 1 Y N N 11.908 -32.701 33.905 9.238 2.109 0.024 C16 FTG 20 FTG O2 O3 O 0 1 N N N 10.607 -32.075 35.822 10.729 0.441 -0.784 O2 FTG 21 FTG C18 C14 C 0 1 N N N 16.706 -37.070 28.014 -3.361 1.860 1.333 C18 FTG 22 FTG C19 C15 C 0 1 N N N 18.470 -37.474 26.315 -5.316 3.169 0.764 C19 FTG 23 FTG C20 C16 C 0 1 Y N N 18.053 -36.479 25.260 -5.913 4.080 -0.278 C20 FTG 24 FTG C25 C17 C 0 1 Y N N 16.746 -36.444 24.792 -6.659 3.549 -1.314 C25 FTG 25 FTG C24 C18 C 0 1 Y N N 16.371 -35.550 23.801 -7.205 4.384 -2.270 C24 FTG 26 FTG C23 C19 C 0 1 Y N N 17.302 -34.687 23.259 -7.006 5.750 -2.191 C23 FTG 27 FTG C22 C20 C 0 1 Y N N 18.607 -34.716 23.713 -6.260 6.280 -1.155 C22 FTG 28 FTG C21 C21 C 0 1 Y N N 18.977 -35.599 24.714 -5.719 5.446 -0.195 C21 FTG 29 FTG C3 C22 C 0 1 N N N 15.256 -37.658 30.014 -1.356 0.463 1.856 C3 FTG 30 FTG C2 C23 C 0 1 N N R 15.000 -39.142 29.841 -2.179 -0.827 1.871 C2 FTG 31 FTG C1 C24 C 0 1 N N S 13.537 -39.571 29.994 -1.648 -1.775 2.964 C1 FTG 32 FTG O1 O4 O 0 1 N N N 13.141 -40.303 28.841 -2.671 -2.057 3.921 O1 FTG 33 FTG C26 C25 C 0 1 N N R 14.969 -40.951 31.292 -2.084 -2.923 0.891 C26 FTG 34 FTG C C26 C 0 1 N N R 13.542 -40.404 31.284 -1.256 -3.059 2.194 C FTG 35 FTG O O5 O 0 1 N N N 12.592 -41.454 31.200 -1.639 -4.227 2.923 O FTG 36 FTG C31 C27 C 0 1 Y N N 15.625 -40.542 33.705 -0.536 -3.215 -1.080 C31 FTG 37 FTG N7 N6 N 0 1 Y N N 16.103 -41.157 34.761 -0.198 -4.159 -1.910 N7 FTG 38 FTG C30 C28 C 0 1 Y N N 16.259 -42.468 34.336 -0.884 -5.288 -1.612 C30 FTG 39 FTG C27 C29 C 0 1 Y N N 15.853 -42.607 33.016 -1.704 -4.997 -0.510 C27 FTG 40 FTG C29 C30 C 0 1 Y N N 16.809 -43.602 34.955 -0.929 -6.587 -2.148 C29 FTG 41 FTG N6 N7 N 0 1 N N N 17.233 -43.628 36.221 -0.144 -6.933 -3.234 N6 FTG 42 FTG N5 N8 N 0 1 Y N N 16.920 -44.728 34.218 -1.744 -7.475 -1.588 N5 FTG 43 FTG C28 C31 C 0 1 Y N N 16.473 -44.721 32.955 -2.497 -7.153 -0.552 C28 FTG 44 FTG H1 H1 H 0 1 N N N 17.295 -38.082 29.750 -2.044 0.969 -0.121 H1 FTG 45 FTG H2 H2 H 0 1 N N N 17.544 -36.459 31.304 -1.559 3.428 0.114 H2 FTG 46 FTG H3 H3 H 0 1 N N N 18.086 -35.675 29.782 -0.917 3.105 1.742 H3 FTG 47 FTG H4 H4 H 0 1 N N N 15.822 -34.542 29.674 0.797 1.624 0.821 H4 FTG 48 FTG H5 H5 H 0 1 N N N 15.505 -35.179 31.323 0.107 1.788 -0.812 H5 FTG 49 FTG H6 H6 H 0 1 N N N 18.140 -33.062 32.869 0.965 5.265 -1.220 H6 FTG 50 FTG H7 H7 H 0 1 N N N 16.815 -33.951 33.219 0.367 3.909 -1.974 H7 FTG 51 FTG H9 H9 H 0 1 N N N 18.051 -33.680 30.599 1.203 4.103 0.846 H9 FTG 52 FTG H10 H10 H 0 1 N N N 18.615 -37.652 28.310 -4.003 2.313 -0.570 H10 FTG 53 FTG H12 H12 H 0 1 N N N 15.800 -29.838 31.207 5.218 3.203 -0.658 H12 FTG 54 FTG H13 H13 H 0 1 N N N 15.207 -29.983 32.896 4.660 1.526 -0.871 H13 FTG 55 FTG H14 H14 H 0 1 N N N 13.480 -29.597 30.996 5.691 2.741 1.732 H14 FTG 56 FTG H15 H15 H 0 1 N N N 13.762 -31.324 30.591 5.134 1.064 1.519 H15 FTG 57 FTG H16 H16 H 0 1 N N N 12.294 -28.988 33.005 6.439 -0.525 0.228 H16 FTG 58 FTG H17 H17 H 0 1 N N N 10.949 -29.638 34.954 8.678 -1.173 -0.563 H17 FTG 59 FTG H18 H18 H 0 1 N N N 15.894 -32.205 32.913 3.201 2.686 1.251 H18 FTG 60 FTG H19 H19 H 0 1 N N N 13.141 -33.079 32.205 7.779 3.491 0.749 H19 FTG 61 FTG H20 H20 H 0 1 N N N 11.785 -33.747 34.143 10.021 2.849 -0.036 H20 FTG 62 FTG H21 H21 H 0 1 N N N 10.262 -31.290 36.231 10.849 0.527 -1.740 H21 FTG 63 FTG H22 H22 H 0 1 N N N 16.225 -36.129 27.707 -3.980 0.972 1.457 H22 FTG 64 FTG H23 H23 H 0 1 N N N 16.208 -37.915 27.517 -3.278 2.382 2.286 H23 FTG 65 FTG H24 H24 H 0 1 N N N 17.963 -38.429 26.114 -5.950 2.290 0.884 H24 FTG 66 FTG H25 H25 H 0 1 N N N 19.559 -37.616 26.251 -5.247 3.700 1.714 H25 FTG 67 FTG H26 H26 H 0 1 N N N 16.013 -37.121 25.205 -6.814 2.482 -1.376 H26 FTG 68 FTG H27 H27 H 0 1 N N N 15.349 -35.529 23.453 -7.788 3.970 -3.080 H27 FTG 69 FTG H28 H28 H 0 1 N N N 17.012 -33.993 22.484 -7.429 6.402 -2.941 H28 FTG 70 FTG H29 H29 H 0 1 N N N 19.341 -34.048 23.286 -6.105 7.347 -1.093 H29 FTG 71 FTG H30 H30 H 0 1 N N N 19.995 -35.603 25.073 -5.136 5.860 0.614 H30 FTG 72 FTG H31 H31 H 0 1 N N N 15.171 -37.410 31.082 -0.331 0.237 1.564 H31 FTG 73 FTG H32 H32 H 0 1 N N N 14.495 -37.102 29.446 -1.361 0.908 2.852 H32 FTG 74 FTG H33 H33 H 0 1 N N N 15.336 -39.433 28.835 -3.228 -0.598 2.056 H33 FTG 75 FTG H34 H34 H 0 1 N N N 12.906 -38.681 30.134 -0.775 -1.342 3.453 H34 FTG 76 FTG H35 H35 H 0 1 N N N 12.234 -40.571 28.932 -2.391 -2.649 4.632 H35 FTG 77 FTG H36 H36 H 0 1 N N N 15.027 -41.803 30.599 -3.111 -3.253 1.051 H36 FTG 78 FTG H37 H37 H 0 1 N N N 13.372 -39.759 32.158 -0.188 -3.072 1.976 H37 FTG 79 FTG H38 H38 H 0 1 N N N 12.607 -41.960 32.004 -1.214 -4.309 3.787 H38 FTG 80 FTG H39 H39 H 0 1 N N N 15.387 -39.489 33.697 -0.141 -2.210 -1.090 H39 FTG 81 FTG H40 H40 H 0 1 N N N 17.589 -44.538 36.435 0.447 -6.276 -3.634 H40 FTG 82 FTG H41 H41 H 0 1 N N N 17.957 -42.950 36.344 -0.184 -7.832 -3.595 H41 FTG 83 FTG H42 H42 H 0 1 N N N 16.577 -45.653 32.419 -3.146 -7.905 -0.127 H42 FTG 84 # # 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 FTG C23 C22 DOUB Y N 1 FTG C23 C24 SING Y N 2 FTG C22 C21 SING Y N 3 FTG C24 C25 DOUB Y N 4 FTG C21 C20 DOUB Y N 5 FTG C25 C20 SING Y N 6 FTG C20 C19 SING N N 7 FTG C19 N2 SING N N 8 FTG N2 C18 SING N N 9 FTG C18 C4 SING N N 10 FTG O1 C1 SING N N 11 FTG C4 C3 SING N N 12 FTG C4 C5 SING N N 13 FTG O3 C8 DOUB N N 14 FTG C2 C1 SING N N 15 FTG C2 C3 SING N N 16 FTG C2 O4 SING N N 17 FTG C1 C SING N N 18 FTG C5 C6 SING N N 19 FTG C6 C7 SING N N 20 FTG O4 C26 SING N N 21 FTG C8 C7 SING N N 22 FTG C8 N SING N N 23 FTG O C SING N N 24 FTG C7 N1 SING N N 25 FTG C C26 SING N N 26 FTG C26 N3 SING N N 27 FTG C10 C9 SING N N 28 FTG C10 C11 SING N N 29 FTG C9 N SING N N 30 FTG N4 C28 DOUB Y N 31 FTG N4 C27 SING Y N 32 FTG C11 C17 DOUB Y N 33 FTG C11 C12 SING Y N 34 FTG N3 C27 SING Y N 35 FTG N3 C31 SING Y N 36 FTG C17 C16 SING Y N 37 FTG C28 N5 SING Y N 38 FTG C27 C30 DOUB Y N 39 FTG C12 C13 DOUB Y N 40 FTG C31 N7 DOUB Y N 41 FTG C16 C14 DOUB Y N 42 FTG N5 C29 DOUB Y N 43 FTG C30 N7 SING Y N 44 FTG C30 C29 SING Y N 45 FTG C13 C14 SING Y N 46 FTG C14 O2 SING N N 47 FTG C29 N6 SING N N 48 FTG C4 H1 SING N N 49 FTG C5 H2 SING N N 50 FTG C5 H3 SING N N 51 FTG C6 H4 SING N N 52 FTG C6 H5 SING N N 53 FTG N1 H6 SING N N 54 FTG N1 H7 SING N N 55 FTG C7 H9 SING N N 56 FTG N2 H10 SING N N 57 FTG C9 H12 SING N N 58 FTG C9 H13 SING N N 59 FTG C10 H14 SING N N 60 FTG C10 H15 SING N N 61 FTG C12 H16 SING N N 62 FTG C13 H17 SING N N 63 FTG N H18 SING N N 64 FTG C17 H19 SING N N 65 FTG C16 H20 SING N N 66 FTG O2 H21 SING N N 67 FTG C18 H22 SING N N 68 FTG C18 H23 SING N N 69 FTG C19 H24 SING N N 70 FTG C19 H25 SING N N 71 FTG C25 H26 SING N N 72 FTG C24 H27 SING N N 73 FTG C23 H28 SING N N 74 FTG C22 H29 SING N N 75 FTG C21 H30 SING N N 76 FTG C3 H31 SING N N 77 FTG C3 H32 SING N N 78 FTG C2 H33 SING N N 79 FTG C1 H34 SING N N 80 FTG O1 H35 SING N N 81 FTG C26 H36 SING N N 82 FTG C H37 SING N N 83 FTG O H38 SING N N 84 FTG C31 H39 SING N N 85 FTG N6 H40 SING N N 86 FTG N6 H41 SING N N 87 FTG C28 H42 SING N N 88 # # 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 FTG SMILES ACDLabs 12.01 "O=C(C(CCC(CC3OC(n1c2ncnc(c2nc1)N)C(C3O)O)CNCc4ccccc4)N)NCCc5ccc(cc5)O" FTG InChI InChI 1.03 "InChI=1S/C31H40N8O5/c32-23(30(43)35-13-12-19-6-9-22(40)10-7-19)11-8-21(16-34-15-20-4-2-1-3-5-20)14-24-26(41)27(42)31(44-24)39-18-38-25-28(33)36-17-37-29(25)39/h1-7,9-10,17-18,21,23-24,26-27,31,34,40-42H,8,11-16,32H2,(H,35,43)(H2,33,36,37)/t21-,23-,24+,26+,27+,31+/m0/s1" FTG InChIKey InChI 1.03 BSSHHGWCSNARRG-FRWVVBMCSA-N FTG SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC[C@H](CNCc1ccccc1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=O)NCCc5ccc(O)cc5" FTG SMILES CACTVS 3.385 "N[CH](CC[CH](CNCc1ccccc1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=O)NCCc5ccc(O)cc5" FTG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNC[C@@H](CC[C@@H](C(=O)NCCc2ccc(cc2)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O" FTG SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNCC(CCC(C(=O)NCCc2ccc(cc2)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)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 FTG "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide (non-preferred name)" FTG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},5~{S})-5-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-~{N}-[2-(4-hydroxyphenyl)ethyl]-6-[(phenylmethyl)amino]hexanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FTG "Create component" 2018-04-16 RCSB FTG "Initial release" 2018-05-23 RCSB FTG "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FTG _pdbx_chem_comp_synonyms.name "(S)-SKI-72" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##