data_6L7 # _chem_comp.id 6L7 _chem_comp.name "[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azaniumylethyl)-[(3~{S})-3-azaniumyl-4-oxidanyl-4-oxidanylidene-butyl]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H29 N8 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 3 _chem_comp.pdbx_initial_date 2016-04-28 _chem_comp.pdbx_modified_date 2018-05-25 _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 413.452 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6L7 _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 5NTC _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 6L7 C1 C1 C 0 1 Y N N 50.354 40.086 128.288 3.830 -0.654 0.013 C1 6L7 1 6L7 C2 C2 C 0 1 Y N N 50.759 39.983 126.967 4.430 -0.723 -1.256 C2 6L7 2 6L7 C3 C3 C 0 1 Y N N 51.034 41.193 126.295 5.727 -1.254 -1.349 C3 6L7 3 6L7 C4 C4 C 0 1 Y N N 50.487 42.281 128.262 5.720 -1.579 0.937 C4 6L7 4 6L7 C5 C5 C 0 1 Y N N 50.473 37.996 127.643 2.458 0.142 -1.520 C5 6L7 5 6L7 C6 C6 C 0 1 N N R 49.828 38.366 130.064 1.588 0.172 0.849 C6 6L7 6 6L7 C7 C7 C 0 1 N N R 48.753 37.284 130.142 1.849 1.551 1.505 C7 6L7 7 6L7 N1 N1 N 0 1 Y N N 50.830 38.661 126.567 3.540 -0.221 -2.146 N1 6L7 8 6L7 N2 N2 N 0 1 Y N N 50.175 38.791 128.713 2.588 -0.105 -0.185 N2 6L7 9 6L7 N3 N3 N 0 1 Y N N 50.886 42.343 126.988 6.324 -1.664 -0.234 N3 6L7 10 6L7 C8 C8 C 0 1 N N S 49.133 36.566 131.441 0.444 1.931 2.033 C8 6L7 11 6L7 N4 N4 N 0 1 Y N N 50.197 41.203 128.998 4.507 -1.086 1.071 N4 6L7 12 6L7 N5 N5 N 0 1 N N N 51.444 41.257 125.024 6.369 -1.347 -2.571 N5 6L7 13 6L7 C9 C9 C 0 1 N N R 50.653 36.722 131.500 -0.520 1.066 1.197 C9 6L7 14 6L7 C10 C10 C 0 1 N N N 51.379 35.504 130.987 -1.505 1.964 0.447 C10 6L7 15 6L7 O1 O1 O 0 1 N N N 50.995 37.812 130.625 0.278 0.322 0.261 O1 6L7 16 6L7 O2 O2 O 0 1 N N N 48.524 37.135 132.593 0.328 1.609 3.421 O2 6L7 17 6L7 O3 O3 O 0 1 N N N 47.467 37.881 130.254 2.784 1.436 2.580 O3 6L7 18 6L7 N6 N6 N 1 1 N N N 52.146 34.683 131.976 -2.421 1.132 -0.345 N6 6L7 19 6L7 C11 C11 C 0 1 N N N 52.244 33.211 131.659 -3.274 1.995 -1.174 C11 6L7 20 6L7 C12 C12 C 0 1 N N N 51.079 32.473 131.029 -2.412 2.718 -2.211 C12 6L7 21 6L7 N7 N7 N 1 1 N N N 51.564 31.155 130.550 -3.278 3.481 -3.120 N7 6L7 22 6L7 C13 C13 C 0 1 N N N 51.923 34.928 133.445 -3.262 0.335 0.558 C13 6L7 23 6L7 C14 C14 C 0 1 N N N 53.193 34.724 134.240 -4.128 -0.622 -0.263 C14 6L7 24 6L7 C15 C15 C 0 1 N N S 53.279 35.546 135.526 -5.004 -1.452 0.677 C15 6L7 25 6L7 C16 C16 C 0 1 N N N 53.834 34.637 136.624 -5.944 -2.306 -0.135 C16 6L7 26 6L7 O4 O4 O 0 1 N N N 53.031 34.220 137.488 -7.062 -1.771 -0.649 O4 6L7 27 6L7 O5 O5 O 0 1 N N N 55.048 34.343 136.546 -5.690 -3.473 -0.322 O5 6L7 28 6L7 N8 N8 N 1 1 N N N 54.184 36.714 135.337 -4.152 -2.315 1.506 N8 6L7 29 6L7 HC4 H1 H 0 1 N N N 50.385 43.231 128.766 6.243 -1.921 1.817 HC4 6L7 30 6L7 HC5 H2 H 0 1 N N N 50.420 36.918 127.678 1.587 0.576 -1.988 HC5 6L7 31 6L7 HC6 H3 H 0 1 N N N 49.497 39.235 130.651 1.584 -0.617 1.601 HC6 6L7 32 6L7 HC7 H4 H 0 1 N N N 48.824 36.600 129.284 2.196 2.274 0.767 HC7 6L7 33 6L7 HC8 H5 H 0 1 N N N 48.881 35.499 131.353 0.248 2.990 1.869 HC8 6L7 34 6L7 HN5A H6 H 0 0 N N N 51.587 42.213 124.767 5.922 -1.044 -3.378 HN5A 6L7 35 6L7 HN5B H7 H 0 0 N N N 52.302 40.753 124.925 7.265 -1.715 -2.622 HN5B 6L7 36 6L7 HC9 H8 H 0 1 N N N 50.963 36.936 132.534 -1.064 0.382 1.848 HC9 6L7 37 6L7 H10B H9 H 0 0 N N N 50.629 34.845 130.524 -2.077 2.554 1.163 H10B 6L7 38 6L7 H10A H10 H 0 0 N N N 52.091 35.844 130.220 -0.956 2.632 -0.217 H10A 6L7 39 6L7 HO2 H11 H 0 1 N N N 48.794 36.652 133.365 0.952 2.082 3.988 HO2 6L7 40 6L7 HO3 H12 H 0 1 N N N 46.805 37.201 130.302 2.980 2.273 3.023 HO3 6L7 41 6L7 HN6 H13 H 0 1 N N N 53.086 34.998 131.842 -1.887 0.516 -0.939 HN6 6L7 42 6L7 H11B H14 H 0 0 N N N 52.463 32.700 132.608 -4.020 1.385 -1.683 H11B 6L7 43 6L7 H11A H15 H 0 0 N N N 53.097 33.094 130.974 -3.774 2.728 -0.541 H11A 6L7 44 6L7 H12B H16 H 0 0 N N N 50.685 33.054 130.182 -1.729 3.399 -1.703 H12B 6L7 45 6L7 H12A H17 H 0 0 N N N 50.284 32.328 131.775 -1.840 1.987 -2.781 H12A 6L7 46 6L7 HN7C H18 H 0 0 N N N 50.807 30.653 130.131 -3.910 2.851 -3.589 HN7C 6L7 47 6L7 HN7B H19 H 0 0 N N N 52.288 31.292 129.874 -3.807 4.158 -2.592 HN7B 6L7 48 6L7 HN7A H20 H 0 0 N N N 51.924 30.631 131.322 -2.709 3.958 -3.804 HN7A 6L7 49 6L7 H13B H21 H 0 0 N N N 51.575 35.962 133.586 -2.628 -0.239 1.234 H13B 6L7 50 6L7 H13A H22 H 0 0 N N N 51.156 34.230 133.811 -3.904 0.999 1.138 H13A 6L7 51 6L7 H14A H23 H 0 0 N N N 53.262 33.659 134.508 -4.763 -0.048 -0.939 H14A 6L7 52 6L7 H14B H24 H 0 0 N N N 54.045 34.997 133.601 -3.487 -1.286 -0.843 H14B 6L7 53 6L7 HC15 H25 H 0 0 N N N 52.273 35.891 135.809 -5.581 -0.786 1.319 HC15 6L7 54 6L7 H1 H26 H 0 1 N N N 53.484 33.638 138.087 -7.634 -2.358 -1.163 H1 6L7 55 6L7 HN8B H27 H 0 0 N N N 54.230 37.241 136.185 -3.522 -1.743 2.050 HN8B 6L7 56 6L7 HN8C H28 H 0 0 N N N 55.099 36.391 135.095 -4.729 -2.862 2.126 HN8C 6L7 57 6L7 HN8A H29 H 0 0 N N N 53.831 37.294 134.603 -3.618 -2.931 0.912 HN8A 6L7 58 # 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 6L7 N5 C3 SING N N 1 6L7 C3 C2 DOUB Y N 2 6L7 C3 N3 SING Y N 3 6L7 N1 C2 SING Y N 4 6L7 N1 C5 DOUB Y N 5 6L7 C2 C1 SING Y N 6 6L7 N3 C4 DOUB Y N 7 6L7 C5 N2 SING Y N 8 6L7 C4 N4 SING Y N 9 6L7 C1 N2 SING Y N 10 6L7 C1 N4 DOUB Y N 11 6L7 N2 C6 SING N N 12 6L7 C6 C7 SING N N 13 6L7 C6 O1 SING N N 14 6L7 C7 O3 SING N N 15 6L7 C7 C8 SING N N 16 6L7 N7 C12 SING N N 17 6L7 O1 C9 SING N N 18 6L7 C10 C9 SING N N 19 6L7 C10 N6 SING N N 20 6L7 C12 C11 SING N N 21 6L7 C8 C9 SING N N 22 6L7 C8 O2 SING N N 23 6L7 C11 N6 SING N N 24 6L7 N6 C13 SING N N 25 6L7 C13 C14 SING N N 26 6L7 C14 C15 SING N N 27 6L7 N8 C15 SING N N 28 6L7 C15 C16 SING N N 29 6L7 O5 C16 DOUB N N 30 6L7 C16 O4 SING N N 31 6L7 C4 HC4 SING N N 32 6L7 C5 HC5 SING N N 33 6L7 C6 HC6 SING N N 34 6L7 C7 HC7 SING N N 35 6L7 C8 HC8 SING N N 36 6L7 N5 HN5A SING N N 37 6L7 N5 HN5B SING N N 38 6L7 C9 HC9 SING N N 39 6L7 C10 H10B SING N N 40 6L7 C10 H10A SING N N 41 6L7 O2 HO2 SING N N 42 6L7 O3 HO3 SING N N 43 6L7 N6 HN6 SING N N 44 6L7 C11 H11B SING N N 45 6L7 C11 H11A SING N N 46 6L7 C12 H12B SING N N 47 6L7 C12 H12A SING N N 48 6L7 N7 HN7C SING N N 49 6L7 N7 HN7B SING N N 50 6L7 N7 HN7A SING N N 51 6L7 C13 H13B SING N N 52 6L7 C13 H13A SING N N 53 6L7 C14 H14A SING N N 54 6L7 C14 H14B SING N N 55 6L7 C15 HC15 SING N N 56 6L7 O4 H1 SING N N 57 6L7 N8 HN8B SING N N 58 6L7 N8 HN8C SING N N 59 6L7 N8 HN8A SING N N 60 # 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 6L7 InChI InChI 1.03 "InChI=1S/C16H26N8O5/c17-2-4-23(3-1-8(18)16(27)28)5-9-11(25)12(26)15(29-9)24-7-22-10-13(19)20-6-21-14(10)24/h6-9,11-12,15,25-26H,1-5,17-18H2,(H,27,28)(H2,19,20,21)/p+3/t8-,9+,11+,12+,15+/m0/s1" 6L7 InChIKey InChI 1.03 RPXXFSOUEYJZLT-OPYVMVOTSA-Q 6L7 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C[NH+](CC[NH3+])CC[C@H]([NH3+])C(O)=O)[C@@H](O)[C@H]3O" 6L7 SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](C[NH+](CC[NH3+])CC[CH]([NH3+])C(O)=O)[CH](O)[CH]3O" 6L7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[NH+](CC[C@@H](C(=O)O)[NH3+])CC[NH3+])O)O)N" 6L7 SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C[NH+](CCC(C(=O)O)[NH3+])CC[NH3+])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 6L7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azaniumylethyl)-[(3~{S})-3-azaniumyl-4-oxidanyl-4-oxidanylidene-butyl]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 6L7 "Create component" 2016-04-28 EBI 6L7 "Modify charge" 2017-09-05 EBI 6L7 "Initial release" 2018-05-30 RCSB #