data_76L # _chem_comp.id 76L _chem_comp.name "[(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-[(2~{R})-2-oxidanylpropyl]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H31 N7 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2016-09-06 _chem_comp.pdbx_modified_date 2016-12-16 _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 441.482 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 76L _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 5LT7 _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 76L C1 C1 C 0 1 N N N 10.475 18.953 30.993 4.466 4.150 -2.884 C1 76L 1 76L C2 C2 C 0 1 N N R 10.359 17.628 30.256 3.790 3.885 -1.537 C2 76L 2 76L C6 C3 C 0 1 N N S 13.886 16.202 30.282 2.478 0.717 -0.015 C6 76L 3 76L C7 C4 C 0 1 N N N 15.200 16.956 30.465 3.738 -0.151 0.003 C7 76L 4 76L C8 C5 C 0 1 N N N 16.294 16.488 29.506 3.341 -1.627 -0.057 C8 76L 5 76L C11 C6 C 0 1 N N N 18.424 17.236 28.342 4.219 -3.944 -0.149 C11 76L 6 76L C14 C7 C 0 1 N N N 13.798 14.994 31.206 1.677 0.482 1.267 C14 76L 7 76L C15 C8 C 0 1 N N R 14.906 13.961 31.054 0.358 1.253 1.194 C15 76L 8 76L C23 C9 C 0 1 Y N N 15.978 14.628 34.385 -2.306 -1.291 -0.688 C23 76L 9 76L C25 C10 C 0 1 Y N N 16.780 13.488 36.014 -4.448 -1.159 -0.999 C25 76L 10 76L C26 C11 C 0 1 Y N N 17.174 12.924 37.240 -5.806 -1.303 -1.330 C26 76L 11 76L C31 C12 C 0 1 Y N N 17.149 12.828 34.864 -4.057 -0.016 -0.281 C31 76L 12 76L O3 O1 O 0 1 N N N 10.613 17.798 28.866 2.560 4.609 -1.471 O3 76L 13 76L C4 C13 C 0 1 N N N 11.396 16.640 30.725 3.509 2.388 -1.394 C4 76L 14 76L N5 N1 N 1 1 N N N 12.753 17.190 30.507 2.860 2.133 -0.101 N5 76L 15 76L C9 C14 C 0 1 N N R 17.534 17.323 29.587 4.597 -2.497 0.033 C9 76L 16 76L N10 N2 N 1 1 N N N 18.301 16.964 30.812 5.224 -2.316 1.349 N10 76L 17 76L O12 O2 O 0 1 N N N 17.876 17.435 27.233 4.106 -4.665 0.814 O12 76L 18 76L O13 O3 O 0 1 N N N 19.644 16.993 28.516 4.010 -4.433 -1.382 O13 76L 19 76L O16 O4 O 0 1 N N N 16.158 14.373 31.664 -0.474 0.701 0.160 O16 76L 20 76L C17 C15 C 0 1 N N R 16.745 13.279 32.396 -1.841 0.824 0.608 C17 76L 21 76L C18 C16 C 0 1 N N R 15.924 12.023 32.013 -1.760 0.475 2.116 C18 76L 22 76L O19 O5 O 0 1 N N N 16.468 11.380 30.869 -2.841 1.070 2.836 O19 76L 23 76L C20 C17 C 0 1 N N S 14.540 12.642 31.734 -0.408 1.109 2.523 C20 76L 24 76L O21 O6 O 0 1 N N N 13.750 11.848 30.846 -0.616 2.391 3.121 O21 76L 25 76L N22 N3 N 0 1 Y N N 16.665 13.587 33.823 -2.703 -0.129 -0.096 N22 76L 26 76L N24 N4 N 0 1 Y N N 16.047 14.623 35.696 -3.330 -1.892 -1.220 N24 76L 27 76L N27 N5 N 0 1 N N N 16.845 13.462 38.420 -6.249 -2.408 -2.036 N27 76L 28 76L N28 N6 N 0 1 Y N N 17.893 11.767 37.198 -6.654 -0.354 -0.949 N28 76L 29 76L C29 C18 C 0 1 Y N N 18.211 11.239 35.995 -6.240 0.703 -0.275 C29 76L 30 76L N30 N7 N 0 1 Y N N 17.907 11.712 34.790 -4.979 0.880 0.058 N30 76L 31 76L H45 H1 H 0 1 N N N 10.275 18.797 32.063 3.809 3.825 -3.691 H45 76L 32 76L H46 H2 H 0 1 N N N 11.491 19.356 30.865 4.667 5.216 -2.986 H46 76L 33 76L H44 H3 H 0 1 N N N 9.744 19.665 30.584 5.404 3.597 -2.935 H44 76L 34 76L H32 H4 H 0 1 N N N 9.355 17.209 30.418 4.447 4.210 -0.731 H32 76L 35 76L H35 H5 H 0 1 N N N 13.834 15.846 29.242 1.867 0.453 -0.879 H35 76L 36 76L H50 H6 H 0 1 N N N 15.550 16.805 31.497 4.360 0.094 -0.858 H50 76L 37 76L H51 H7 H 0 1 N N N 15.017 18.027 30.293 4.296 0.039 0.920 H51 76L 38 76L H52 H8 H 0 1 N N N 15.905 16.536 28.478 2.678 -1.859 0.776 H52 76L 39 76L H53 H9 H 0 1 N N N 16.554 15.448 29.751 2.827 -1.827 -0.997 H53 76L 40 76L H54 H10 H 0 1 N N N 13.818 15.360 32.243 1.470 -0.583 1.376 H54 76L 41 76L H55 H11 H 0 1 N N N 12.839 14.491 31.013 2.254 0.829 2.124 H55 76L 42 76L H40 H12 H 0 1 N N N 15.064 13.770 29.982 0.555 2.305 0.988 H40 76L 43 76L H58 H13 H 0 1 N N N 15.440 15.370 33.814 -1.290 -1.657 -0.715 H58 76L 44 76L H47 H14 H 0 1 N N N 9.989 18.415 28.503 1.926 4.371 -2.161 H47 76L 45 76L H49 H15 H 0 1 N N N 11.251 16.441 31.797 2.852 2.063 -2.201 H49 76L 46 76L H48 H16 H 0 1 N N N 11.288 15.702 30.160 4.447 1.835 -1.445 H48 76L 47 76L H33 H17 H 0 1 N N N 12.987 17.736 31.312 2.035 2.709 -0.019 H33 76L 48 76L H36 H19 H 0 1 N N N 17.220 18.373 29.687 5.299 -2.203 -0.747 H36 76L 49 76L H37 H20 H 0 1 N N N 17.703 17.027 31.611 4.574 -2.588 2.072 H37 76L 50 76L H39 H22 H 0 1 N N N 18.646 16.029 30.727 6.052 -2.889 1.408 H39 76L 51 76L H1 H23 H 0 1 N N N 20.088 16.983 27.676 3.770 -5.367 -1.448 H1 76L 52 76L H41 H24 H 0 1 N N N 17.793 13.130 32.096 -2.201 1.843 0.466 H41 76L 53 76L H42 H25 H 0 1 N N N 15.863 11.340 32.873 -1.743 -0.605 2.265 H42 76L 54 76L H56 H26 H 0 1 N N N 17.318 11.014 31.085 -2.834 0.881 3.784 H56 76L 55 76L H43 H27 H 0 1 N N N 14.016 12.836 32.682 0.132 0.452 3.205 H43 76L 56 76L H57 H28 H 0 1 N N N 13.523 11.029 31.270 -1.094 2.359 3.961 H57 76L 57 76L H60 H29 H 0 1 N N N 17.203 12.891 39.159 -5.620 -3.094 -2.308 H60 76L 58 76L H59 H30 H 0 1 N N N 17.236 14.380 38.488 -7.189 -2.496 -2.258 H59 76L 59 76L H61 H31 H 0 1 N N N 18.781 10.322 36.015 -6.964 1.451 0.015 H61 76L 60 76L H34 H34 H 0 1 N N N 12.710 17.783 29.703 3.500 2.355 0.646 H34 76L 61 76L H38 H38 H 0 1 N N N 19.070 17.594 30.921 5.477 -1.347 1.471 H38 76L 62 # 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 76L O12 C11 DOUB N N 1 76L C11 O13 SING N N 2 76L C11 C9 SING N N 3 76L O3 C2 SING N N 4 76L C8 C9 SING N N 5 76L C8 C7 SING N N 6 76L C9 N10 SING N N 7 76L C2 C4 SING N N 8 76L C2 C1 SING N N 9 76L C6 C7 SING N N 10 76L C6 N5 SING N N 11 76L C6 C14 SING N N 12 76L N5 C4 SING N N 13 76L O21 C20 SING N N 14 76L O19 C18 SING N N 15 76L C15 C14 SING N N 16 76L C15 O16 SING N N 17 76L C15 C20 SING N N 18 76L O16 C17 SING N N 19 76L C20 C18 SING N N 20 76L C18 C17 SING N N 21 76L C17 N22 SING N N 22 76L N22 C23 SING Y N 23 76L N22 C31 SING Y N 24 76L C23 N24 DOUB Y N 25 76L N30 C31 DOUB Y N 26 76L N30 C29 SING Y N 27 76L C31 C25 SING Y N 28 76L N24 C25 SING Y N 29 76L C29 N28 DOUB Y N 30 76L C25 C26 DOUB Y N 31 76L N28 C26 SING Y N 32 76L C26 N27 SING N N 33 76L C1 H45 SING N N 34 76L C1 H46 SING N N 35 76L C1 H44 SING N N 36 76L C2 H32 SING N N 37 76L C6 H35 SING N N 38 76L C7 H50 SING N N 39 76L C7 H51 SING N N 40 76L C8 H52 SING N N 41 76L C8 H53 SING N N 42 76L C14 H54 SING N N 43 76L C14 H55 SING N N 44 76L C15 H40 SING N N 45 76L C23 H58 SING N N 46 76L O3 H47 SING N N 47 76L C4 H49 SING N N 48 76L C4 H48 SING N N 49 76L N5 H33 SING N N 50 76L C9 H36 SING N N 51 76L N10 H37 SING N N 52 76L N10 H39 SING N N 53 76L O13 H1 SING N N 54 76L C17 H41 SING N N 55 76L C18 H42 SING N N 56 76L O19 H56 SING N N 57 76L C20 H43 SING N N 58 76L O21 H57 SING N N 59 76L N27 H60 SING N N 60 76L N27 H59 SING N N 61 76L C29 H61 SING N N 62 76L N5 H34 SING N N 63 76L N10 H38 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 76L InChI InChI 1.03 "InChI=1S/C18H29N7O6/c1-8(26)5-21-9(2-3-10(19)18(29)30)4-11-13(27)14(28)17(31-11)25-7-24-12-15(20)22-6-23-16(12)25/h6-11,13-14,17,21,26-28H,2-5,19H2,1H3,(H,29,30)(H2,20,22,23)/p+2/t8-,9+,10-,11-,13-,14-,17-/m1/s1" 76L InChIKey InChI 1.03 OTZLYSCRIUWVSV-LZABMDAUSA-P 76L SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)C[NH2+][C@@H](CC[C@@H]([NH3+])C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" 76L SMILES CACTVS 3.385 "C[CH](O)C[NH2+][CH](CC[CH]([NH3+])C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" 76L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C[NH2+][C@@H](CC[C@H](C(=O)O)[NH3+])C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O" 76L SMILES "OpenEye OEToolkits" 2.0.6 "CC(C[NH2+]C(CCC(C(=O)O)[NH3+])CC1C(C(C(O1)n2cnc3c2ncnc3N)O)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 76L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-[(2~{R})-2-oxidanylpropyl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 76L "Create component" 2016-09-06 EBI 76L "Initial release" 2016-10-05 RCSB 76L "Other modification" 2016-12-16 EBI #