data_6L5 # _chem_comp.id 6L5 _chem_comp.name "(3R)-4-amino-3-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid (non-preferred name)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H28 N8 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-27 _chem_comp.pdbx_modified_date 2016-05-06 _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 508.485 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6L5 _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 5HTB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6L5 N1 N1 N 0 1 Y N N 31.055 32.438 5.523 8.478 -0.756 -1.081 N1 6L5 1 6L5 C2 C1 C 0 1 Y N N 32.452 30.380 6.874 10.027 0.558 0.721 C2 6L5 2 6L5 N3 N2 N 0 1 Y N N 29.736 32.510 7.558 6.558 0.372 0.043 N3 6L5 3 6L5 C4 C2 C 0 1 Y N N 29.818 31.786 8.717 6.554 1.237 1.097 C4 6L5 4 6L5 C5 C3 C 0 1 N N R 28.811 33.608 7.230 5.384 -0.105 -0.691 C5 6L5 5 6L5 C6 C4 C 0 1 N N R 27.593 33.200 6.394 4.861 -1.421 -0.074 C6 6L5 6 6L5 C8 C5 C 0 1 N N S 26.893 33.887 8.550 3.100 0.068 -0.858 C8 6L5 7 6L5 C11 C6 C 0 1 N N N 26.410 33.907 13.105 -1.775 0.077 -0.299 C11 6L5 8 6L5 C12 C7 C 0 1 N N N 25.988 33.305 14.429 -3.011 0.762 0.288 C12 6L5 9 6L5 C14 C8 C 0 1 N N N 26.510 33.016 16.892 -5.498 0.652 0.498 C14 6L5 10 6L5 C15 C9 C 0 1 N N N 25.040 32.987 17.243 -6.731 -0.131 0.127 C15 6L5 11 6L5 C16 C10 C 0 1 N N R 23.033 31.606 17.412 -9.143 -0.474 0.176 C16 6L5 12 6L5 C17 C11 C 0 1 N N N 22.713 30.119 17.291 -10.359 0.454 0.189 C17 6L5 13 6L5 C18 C12 C 0 1 N N N 21.425 29.653 17.900 -10.208 1.495 -0.891 C18 6L5 14 6L5 C7 C13 C 0 1 N N S 26.616 32.800 7.494 3.325 -1.305 -0.186 C7 6L5 15 6L5 N2 N3 N 0 1 N N N 33.111 29.365 7.430 10.835 1.218 1.630 N2 6L5 16 6L5 C9 C14 C 0 1 N N N 26.597 33.380 9.945 1.883 0.742 -0.280 C9 6L5 17 6L5 C10 C15 C 0 1 N N N 25.373 33.678 12.019 -0.524 0.872 0.078 C10 6L5 18 6L5 C13 C16 C 0 1 N N N 26.768 33.839 15.631 -4.262 -0.033 -0.089 C13 6L5 19 6L5 N4 N4 N 0 1 Y N N 30.770 30.890 8.724 7.771 1.444 1.507 N4 6L5 20 6L5 O13 O1 O 0 1 N N N 24.457 33.993 17.635 -6.631 -1.138 -0.542 O13 6L5 21 6L5 N5 N5 N 0 1 N N N 25.811 34.134 10.709 0.660 0.216 -0.484 N5 6L5 22 6L5 O1 O2 O 0 1 N N N 27.111 32.341 10.347 2.005 1.759 0.370 O1 6L5 23 6L5 O O3 O 0 1 N N N 28.297 34.183 8.426 4.290 0.827 -0.552 O 6L5 24 6L5 O14 O4 O 0 1 N N N 25.251 32.784 7.056 2.801 -2.354 -1.003 O14 6L5 25 6L5 O15 O5 O 0 1 N N N 27.120 34.311 5.639 5.334 -2.546 -0.818 O15 6L5 26 6L5 C1 C17 C 0 1 Y N N 31.365 31.033 7.483 8.632 0.727 0.745 C1 6L5 27 6L5 C C18 C 0 1 Y N N 30.739 32.031 6.753 7.864 0.030 -0.203 C 6L5 28 6L5 C3 C19 C 0 1 Y N N 32.099 31.747 5.048 9.788 -0.883 -1.066 C3 6L5 29 6L5 N N6 N 0 1 Y N N 32.806 30.776 5.644 10.552 -0.249 -0.194 N 6L5 30 6L5 N6 N7 N 0 1 N N N 24.417 31.827 17.040 -7.944 0.287 0.538 N6 6L5 31 6L5 C52 C20 C 0 1 N N N 22.092 32.458 16.563 -9.349 -1.587 1.171 C52 6L5 32 6L5 N21 N8 N 0 1 N N N 21.072 33.041 17.191 -10.398 -2.423 1.039 N21 6L5 33 6L5 O12 O6 O 0 1 N N N 22.316 32.609 15.363 -8.572 -1.730 2.092 O12 6L5 34 6L5 O11 O7 O 0 1 N N N 20.917 30.239 18.861 -9.228 1.494 -1.597 O11 6L5 35 6L5 H1 H1 H 0 1 N N N 29.153 31.942 9.554 5.670 1.685 1.527 H1 6L5 36 6L5 H2 H2 H 0 1 N N N 29.363 34.375 6.668 5.628 -0.249 -1.744 H2 6L5 37 6L5 H3 H3 H 0 1 N N N 27.834 32.337 5.756 5.163 -1.499 0.971 H3 6L5 38 6L5 H4 H4 H 0 1 N N N 26.281 34.776 8.335 2.991 -0.051 -1.936 H4 6L5 39 6L5 H5 H5 H 0 1 N N N 27.359 33.447 12.792 -1.697 -0.935 0.099 H5 6L5 40 6L5 H6 H6 H 0 1 N N N 26.553 34.990 13.237 -1.865 0.034 -1.385 H6 6L5 41 6L5 H7 H7 H 0 1 N N N 24.921 33.523 14.584 -2.921 0.805 1.373 H7 6L5 42 6L5 H8 H8 H 0 1 N N N 26.136 32.216 14.377 -3.089 1.773 -0.111 H8 6L5 43 6L5 H9 H9 H 0 1 N N N 26.858 31.986 16.724 -5.576 1.663 0.100 H9 6L5 44 6L5 H10 H10 H 0 1 N N N 27.069 33.460 17.729 -5.408 0.695 1.584 H10 6L5 45 6L5 H11 H11 H 0 1 N N N 22.896 31.897 18.464 -9.018 -0.897 -0.821 H11 6L5 46 6L5 H12 H12 H 0 1 N N N 22.683 29.871 16.220 -11.262 -0.129 0.007 H12 6L5 47 6L5 H13 H13 H 0 1 N N N 23.530 29.562 17.774 -10.432 0.944 1.159 H13 6L5 48 6L5 H15 H15 H 0 1 N N N 26.905 31.819 7.900 2.867 -1.325 0.803 H15 6L5 49 6L5 H16 H16 H 0 1 N N N 33.813 29.037 6.798 10.440 1.805 2.294 H16 6L5 50 6L5 H17 H17 H 0 1 N N N 33.543 29.673 8.278 11.796 1.094 1.604 H17 6L5 51 6L5 H18 H18 H 0 1 N N N 24.456 34.221 12.290 -0.602 1.883 -0.321 H18 6L5 52 6L5 H19 H19 H 0 1 N N N 25.158 32.601 11.961 -0.434 0.915 1.163 H19 6L5 53 6L5 H20 H20 H 0 1 N N N 27.843 33.807 15.400 -4.352 -0.076 -1.175 H20 6L5 54 6L5 H21 H21 H 0 1 N N N 26.464 34.880 15.818 -4.184 -1.045 0.309 H21 6L5 55 6L5 H22 H22 H 0 1 N N N 25.516 35.030 10.377 0.562 -0.597 -1.004 H22 6L5 56 6L5 H23 H23 H 0 1 N N N 24.689 32.529 7.778 1.840 -2.329 -1.107 H23 6L5 57 6L5 H24 H24 H 0 1 N N N 26.366 34.047 5.125 5.036 -3.399 -0.473 H24 6L5 58 6L5 H25 H25 H 0 1 N N N 32.415 32.007 4.048 10.256 -1.530 -1.793 H25 6L5 59 6L5 H26 H26 H 0 1 N N N 24.925 31.078 16.614 -8.024 1.092 1.072 H26 6L5 60 6L5 H27 H27 H 0 1 N N N 20.446 33.633 16.684 -11.020 -2.309 0.303 H27 6L5 61 6L5 H28 H28 H 0 1 N N N 20.933 32.886 18.169 -10.531 -3.139 1.679 H28 6L5 62 6L5 O2 O8 O 0 1 N Y N 20.897 28.574 17.339 -11.162 2.422 -1.067 O2 6L5 63 6L5 H14 H14 H 0 1 N N N 20.093 28.343 17.790 -11.021 3.069 -1.772 H14 6L5 64 # 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 6L5 C3 N1 DOUB Y N 1 6L5 C3 N SING Y N 2 6L5 N1 C SING Y N 3 6L5 O15 C6 SING N N 4 6L5 N C2 DOUB Y N 5 6L5 C6 C5 SING N N 6 6L5 C6 C7 SING N N 7 6L5 C C1 DOUB Y N 8 6L5 C N3 SING Y N 9 6L5 C2 N2 SING N N 10 6L5 C2 C1 SING Y N 11 6L5 O14 C7 SING N N 12 6L5 C5 N3 SING N N 13 6L5 C5 O SING N N 14 6L5 C1 N4 SING Y N 15 6L5 C7 C8 SING N N 16 6L5 N3 C4 SING Y N 17 6L5 O C8 SING N N 18 6L5 C8 C9 SING N N 19 6L5 C4 N4 DOUB Y N 20 6L5 C9 O1 DOUB N N 21 6L5 C9 N5 SING N N 22 6L5 N5 C10 SING N N 23 6L5 C10 C11 SING N N 24 6L5 C11 C12 SING N N 25 6L5 C12 C13 SING N N 26 6L5 O12 C52 DOUB N N 27 6L5 C13 C14 SING N N 28 6L5 C52 N21 SING N N 29 6L5 C52 C16 SING N N 30 6L5 C14 C15 SING N N 31 6L5 N6 C15 SING N N 32 6L5 N6 C16 SING N N 33 6L5 C15 O13 DOUB N N 34 6L5 C17 C16 SING N N 35 6L5 C17 C18 SING N N 36 6L5 C18 O11 DOUB N N 37 6L5 C4 H1 SING N N 38 6L5 C5 H2 SING N N 39 6L5 C6 H3 SING N N 40 6L5 C8 H4 SING N N 41 6L5 C11 H5 SING N N 42 6L5 C11 H6 SING N N 43 6L5 C12 H7 SING N N 44 6L5 C12 H8 SING N N 45 6L5 C14 H9 SING N N 46 6L5 C14 H10 SING N N 47 6L5 C16 H11 SING N N 48 6L5 C17 H12 SING N N 49 6L5 C17 H13 SING N N 50 6L5 C7 H15 SING N N 51 6L5 N2 H16 SING N N 52 6L5 N2 H17 SING N N 53 6L5 C10 H18 SING N N 54 6L5 C10 H19 SING N N 55 6L5 C13 H20 SING N N 56 6L5 C13 H21 SING N N 57 6L5 N5 H22 SING N N 58 6L5 O14 H23 SING N N 59 6L5 O15 H24 SING N N 60 6L5 C3 H25 SING N N 61 6L5 N6 H26 SING N N 62 6L5 N21 H27 SING N N 63 6L5 N21 H28 SING N N 64 6L5 C18 O2 SING N N 65 6L5 O2 H14 SING N N 66 # 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 6L5 SMILES ACDLabs 12.01 "n1c2n(cnc2c(N)nc1)C3OC(C(=O)NCCCCCC(=O)NC(CC(=O)O)C(N)=O)C(C3O)O" 6L5 InChI InChI 1.03 "InChI=1S/C20H28N8O8/c21-16-12-18(25-7-24-16)28(8-26-12)20-14(33)13(32)15(36-20)19(35)23-5-3-1-2-4-10(29)27-9(17(22)34)6-11(30)31/h7-9,13-15,20,32-33H,1-6H2,(H2,22,34)(H,23,35)(H,27,29)(H,30,31)(H2,21,24,25)/t9-,13+,14-,15+,20-/m1/s1" 6L5 InChIKey InChI 1.03 WWJTVYJOLVMSCT-BRLJYLSVSA-N 6L5 SMILES_CANONICAL CACTVS 3.385 "NC(=O)[C@@H](CC(O)=O)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" 6L5 SMILES CACTVS 3.385 "NC(=O)[CH](CC(O)=O)NC(=O)CCCCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" 6L5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCCCCCC(=O)N[C@H](CC(=O)O)C(=O)N)O)O)N" 6L5 SMILES "OpenEye OEToolkits" 2.0.4 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCCCCC(=O)NC(CC(=O)O)C(=O)N)O)O)N" # 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 6L5 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-4-amino-3-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid (non-preferred name)" 6L5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(3~{R})-3-[6-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylamino]hexanoylamino]-4-azanyl-4-oxidanylidene-butanoic 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 6L5 "Create component" 2016-04-27 EBI 6L5 "Initial release" 2016-05-11 RCSB #