data_E7X # _chem_comp.id E7X _chem_comp.name "(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-azaniumyl-butanoate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H25 N7 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-14 _chem_comp.pdbx_modified_date 2019-12-27 _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 411.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E7X _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 6LAZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 E7X C2 C1 C 0 1 Y N N 7.794 -9.193 54.268 5.322 -0.783 2.162 C2 E7X 1 E7X C5 C2 C 0 1 Y N N 10.014 -7.718 54.476 4.492 -1.200 -0.356 C5 E7X 2 E7X C6 C3 C 0 1 Y N N 10.089 -9.037 54.027 5.713 -1.731 0.094 C6 E7X 3 E7X C8 C4 C 0 1 Y N N 10.327 -5.695 55.111 2.708 -0.559 -1.408 C8 E7X 4 E7X N N1 N 1 1 N N N 12.565 -1.632 53.773 -4.489 -0.256 2.485 N E7X 5 E7X CA C5 C 0 1 N N S 11.247 -1.084 53.686 -5.223 -0.437 1.226 CA E7X 6 E7X C C6 C 0 1 N N N 11.231 -0.119 52.451 -6.058 -1.689 1.307 C E7X 7 E7X O O1 O -1 1 N N N 10.736 1.049 52.569 -6.883 -1.928 0.441 O E7X 8 E7X CB C7 C 0 1 N N N 10.852 -0.319 54.983 -4.229 -0.562 0.069 CB E7X 9 E7X CG C8 C 0 1 N N N 9.436 -0.653 55.593 -3.467 0.755 -0.092 CG E7X 10 E7X CE C9 C 0 1 N N N 9.219 0.499 57.751 -3.212 0.478 -2.484 CE E7X 11 E7X "C5'" C10 C 0 1 N N N 8.465 -1.759 57.679 -1.600 1.787 -1.238 "C5'" E7X 12 E7X "C4'" C11 C 0 1 N N R 7.952 -2.978 56.888 -0.553 1.644 -0.132 "C4'" E7X 13 E7X "O4'" O2 O 0 1 N N N 8.722 -3.487 55.970 0.291 0.499 -0.384 "O4'" E7X 14 E7X "C3'" C12 C 0 1 N N S 7.826 -4.221 57.828 0.408 2.853 -0.141 "C3'" E7X 15 E7X "O3'" O3 O 0 1 N N N 6.894 -4.017 58.827 0.020 3.809 0.848 "O3'" E7X 16 E7X "C2'" C13 C 0 1 N N R 7.426 -5.278 56.821 1.784 2.242 0.206 "C2'" E7X 17 E7X "O2'" O4 O 0 1 N N N 5.950 -5.229 56.589 2.289 2.803 1.419 "O2'" E7X 18 E7X "C1'" C14 C 0 1 N N R 8.042 -4.922 55.676 1.491 0.735 0.384 "C1'" E7X 19 E7X OXT O5 O 0 1 N N N 11.729 -0.507 51.325 -5.909 -2.462 2.237 OXT E7X 20 E7X C01 C15 C 0 1 N N N 10.509 1.262 58.030 -2.236 -0.049 -3.537 C01 E7X 21 E7X N01 N2 N 0 1 N N N 9.477 -0.816 57.076 -2.512 0.636 -1.202 N01 E7X 22 E7X N1 N3 N 0 1 Y N N 8.960 -9.730 53.939 6.083 -1.492 1.348 N1 E7X 23 E7X O01 O6 O 0 1 N N N 10.946 1.989 57.177 -1.816 -1.367 -3.180 O01 E7X 24 E7X N3 N4 N 0 1 Y N N 7.693 -7.956 54.700 4.168 -0.275 1.787 N3 E7X 25 E7X C4 C16 C 0 1 Y N N 8.790 -7.175 54.822 3.718 -0.456 0.549 C4 E7X 26 E7X N6 N5 N 0 1 N N N 11.405 -9.632 53.652 6.513 -2.482 -0.749 N6 E7X 27 E7X N7 N6 N 0 1 Y N N 10.931 -6.779 54.666 3.814 -1.233 -1.529 N7 E7X 28 E7X N9 N7 N 0 1 Y N N 9.022 -5.915 55.218 2.599 -0.065 -0.142 N9 E7X 29 E7X H1 H1 H 0 1 N N N 6.899 -9.791 54.178 5.659 -0.617 3.175 H1 E7X 30 E7X H2 H2 H 0 1 N N N 10.821 -4.765 55.353 1.979 -0.418 -2.192 H2 E7X 31 E7X H3 H3 H 0 1 N N N 12.616 -2.256 54.553 -3.929 0.582 2.431 H3 E7X 32 E7X H4 H4 H 0 1 N N N 12.774 -2.131 52.932 -5.144 -0.174 3.248 H4 E7X 33 E7X H6 H6 H 0 1 N N N 10.512 -1.884 53.513 -5.871 0.422 1.056 H6 E7X 34 E7X H8 H8 H 0 1 N N N 11.608 -0.547 55.749 -3.524 -1.366 0.281 H8 E7X 35 E7X H9 H9 H 0 1 N N N 10.873 0.757 54.756 -4.768 -0.784 -0.851 H9 E7X 36 E7X H10 H10 H 0 1 N N N 8.744 0.166 55.347 -4.172 1.559 -0.304 H10 E7X 37 E7X H11 H11 H 0 1 N N N 9.071 -1.589 55.145 -2.927 0.978 0.829 H11 E7X 38 E7X H12 H12 H 0 1 N N N 8.578 1.112 57.101 -3.606 1.443 -2.804 H12 E7X 39 E7X H13 H13 H 0 1 N N N 8.703 0.313 58.705 -4.034 -0.228 -2.364 H13 E7X 40 E7X H14 H14 H 0 1 N N N 7.582 -1.153 57.929 -2.168 2.705 -1.085 H14 E7X 41 E7X H15 H15 H 0 1 N N N 8.914 -2.151 58.603 -1.102 1.825 -2.207 H15 E7X 42 E7X H16 H16 H 0 1 N N N 6.951 -2.742 56.499 -1.039 1.553 0.840 H16 E7X 43 E7X H17 H17 H 0 1 N N N 8.817 -4.460 58.241 0.431 3.315 -1.128 H17 E7X 44 E7X H18 H18 H 0 1 N N N 7.207 -3.345 59.421 0.590 4.589 0.886 H18 E7X 45 E7X H19 H19 H 0 1 N N N 7.727 -6.275 57.176 2.489 2.400 -0.610 H19 E7X 46 E7X H20 H20 H 0 1 N N N 5.495 -5.477 57.385 2.434 3.759 1.380 H20 E7X 47 E7X H21 H21 H 0 1 N N N 7.302 -4.766 54.877 1.320 0.504 1.436 H21 E7X 48 E7X H22 H22 H 0 1 N N N 11.286 0.515 58.248 -2.729 -0.075 -4.509 H22 E7X 49 E7X H24 H24 H 0 1 N N N 11.271 -10.575 53.348 6.233 -2.648 -1.663 H24 E7X 50 E7X H25 H25 H 0 1 N N N 11.813 -9.098 52.911 7.353 -2.843 -0.426 H25 E7X 51 E7X H7 H7 H 0 1 N N N 10.333 1.880 58.923 -1.367 0.608 -3.588 H7 E7X 52 E7X H23 H23 H 0 1 N N N 11.747 2.395 57.486 -1.194 -1.765 -3.805 H23 E7X 53 E7X H5 H5 H 0 1 N N N 13.226 -0.892 53.895 -3.888 -1.052 2.642 H5 E7X 54 # # 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 E7X OXT C DOUB N N 1 E7X C O SING N N 2 E7X C CA SING N N 3 E7X N6 C6 SING N N 4 E7X CA N SING N N 5 E7X CA CB SING N N 6 E7X N1 C6 DOUB Y N 7 E7X N1 C2 SING Y N 8 E7X C6 C5 SING Y N 9 E7X C2 N3 DOUB Y N 10 E7X C5 N7 SING Y N 11 E7X C5 C4 DOUB Y N 12 E7X N7 C8 DOUB Y N 13 E7X N3 C4 SING Y N 14 E7X C4 N9 SING Y N 15 E7X CB CG SING N N 16 E7X C8 N9 SING Y N 17 E7X N9 "C1'" SING N N 18 E7X CG N01 SING N N 19 E7X "C1'" "O4'" SING N N 20 E7X "C1'" "C2'" SING N N 21 E7X "O4'" "C4'" SING N N 22 E7X "O2'" "C2'" SING N N 23 E7X "C2'" "C3'" SING N N 24 E7X "C4'" "C5'" SING N N 25 E7X "C4'" "C3'" SING N N 26 E7X N01 "C5'" SING N N 27 E7X N01 CE SING N N 28 E7X O01 C01 SING N N 29 E7X CE C01 SING N N 30 E7X "C3'" "O3'" SING N N 31 E7X C2 H1 SING N N 32 E7X C8 H2 SING N N 33 E7X N H3 SING N N 34 E7X N H4 SING N N 35 E7X CA H6 SING N N 36 E7X CB H8 SING N N 37 E7X CB H9 SING N N 38 E7X CG H10 SING N N 39 E7X CG H11 SING N N 40 E7X CE H12 SING N N 41 E7X CE H13 SING N N 42 E7X "C5'" H14 SING N N 43 E7X "C5'" H15 SING N N 44 E7X "C4'" H16 SING N N 45 E7X "C3'" H17 SING N N 46 E7X "O3'" H18 SING N N 47 E7X "C2'" H19 SING N N 48 E7X "O2'" H20 SING N N 49 E7X "C1'" H21 SING N N 50 E7X C01 H22 SING N N 51 E7X N6 H24 SING N N 52 E7X N6 H25 SING N N 53 E7X C01 H7 SING N N 54 E7X O01 H23 SING N N 55 E7X N H5 SING N N 56 # # 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 E7X InChI InChI 1.03 "InChI=1S/C16H25N7O6/c17-8(16(27)28)1-2-22(3-4-24)5-9-11(25)12(26)15(29-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,24-26H,1-5,17H2,(H,27,28)(H2,18,19,20)/t8-,9+,11+,12+,15+/m0/s1" E7X InChIKey InChI 1.03 OHBJWDDPDJOYBP-OPYVMVOTSA-N E7X SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCO)CC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]3O" E7X SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCO)CC[CH]([NH3+])C([O-])=O)[CH](O)[CH]3O" E7X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC[C@@H](C(=O)[O-])[NH3+])CCO)O)O)N" E7X SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)[O-])[NH3+])CCO)O)O)N" # _pdbx_chem_comp_identifier.comp_id E7X _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 "(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-azaniumyl-butanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E7X "Create component" 2019-11-14 PDBJ E7X "Modify model coordinates code" 2019-11-15 PDBJ E7X "Modify model coordinates code" 2019-11-19 PDBJ E7X "Initial release" 2020-01-01 RCSB ##