data_JPE # _chem_comp.id JPE _chem_comp.name "[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-pyridin-3-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 N8 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-14 _chem_comp.pdbx_modified_date 2020-01-17 _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 510.481 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JPE _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 6R1O _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 JPE N N1 N 0 1 N N N 4.393 14.827 -4.987 -4.185 3.298 -0.331 N JPE 1 JPE C C1 C 0 1 N N S 4.484 15.566 -6.247 -4.995 2.268 0.333 C JPE 2 JPE O O1 O 0 1 N N N 6.631 14.518 -6.613 -6.653 3.861 1.075 O JPE 3 JPE O3 O2 O 0 1 N N N 3.829 15.078 -11.122 -5.292 -2.659 0.383 O3 JPE 4 JPE S S1 S 0 1 N N N 3.471 14.407 -9.928 -4.930 -1.645 -0.544 S JPE 5 JPE O2 O3 O 0 1 N N N 2.152 13.935 -9.722 -5.550 -1.495 -1.814 O2 JPE 6 JPE N1 N2 N 0 1 N N N 3.867 15.217 -8.618 -5.121 -0.201 0.243 N1 JPE 7 JPE C2 C2 C 0 1 N N N 3.825 14.713 -7.299 -4.820 0.954 -0.384 C2 JPE 8 JPE O1 O4 O 0 1 N N N 3.274 13.638 -7.101 -4.410 0.935 -1.525 O1 JPE 9 JPE C1 C3 C 0 1 N N N 5.955 15.758 -6.597 -6.469 2.677 0.297 C1 JPE 10 JPE O4 O5 O 0 1 N N N 4.389 13.114 -9.882 -3.441 -1.819 -0.811 O4 JPE 11 JPE C3 C4 C 0 1 N N N 5.819 13.311 -9.945 -2.681 -2.176 0.346 C3 JPE 12 JPE C4 C5 C 0 1 N N R 6.346 12.334 -10.959 -1.208 -2.324 -0.038 C4 JPE 13 JPE O5 O6 O 0 1 N N N 5.790 11.034 -10.696 -0.673 -1.046 -0.423 O5 JPE 14 JPE C7 C6 C 0 1 N N R 5.705 10.302 -11.903 0.706 -1.021 0.004 C7 JPE 15 JPE C6 C7 C 0 1 N N R 6.078 11.250 -13.048 0.668 -1.709 1.392 C6 JPE 16 JPE O6 O7 O 0 1 N N N 7.406 11.002 -13.477 1.938 -2.282 1.712 O6 JPE 17 JPE C5 C8 C 0 1 N N S 5.950 12.622 -12.394 -0.396 -2.813 1.178 C5 JPE 18 JPE O7 O8 O 0 1 N N N 6.831 13.554 -13.000 0.231 -4.064 0.890 O7 JPE 19 JPE N2 N3 N 0 1 Y N N 4.366 9.742 -12.008 1.185 0.359 0.121 N2 JPE 20 JPE C10 C9 C 0 1 Y N N 3.178 10.351 -11.708 0.414 1.466 0.319 C10 JPE 21 JPE N3 N4 N 0 1 Y N N 2.128 9.593 -11.898 1.166 2.527 0.375 N3 JPE 22 JPE C9 C10 C 0 1 Y N N 2.665 8.399 -12.352 2.463 2.170 0.218 C9 JPE 23 JPE C11 C11 C 0 1 Y N N 2.090 7.168 -12.712 3.683 2.869 0.191 C11 JPE 24 JPE N4 N5 N 0 1 N N N 0.789 6.899 -12.624 3.713 4.244 0.348 N4 JPE 25 JPE N5 N6 N 0 1 Y N N 2.909 6.180 -13.113 4.805 2.183 0.012 N5 JPE 26 JPE C12 C12 C 0 1 Y N N 4.236 6.374 -13.129 4.785 0.863 -0.140 C12 JPE 27 JPE N6 N7 N 0 1 Y N N 4.867 7.509 -12.807 3.659 0.166 -0.121 N6 JPE 28 JPE C8 C13 C 0 1 Y N N 4.039 8.479 -12.428 2.492 0.773 0.059 C8 JPE 29 JPE C13 C14 C 0 1 Y N N 5.080 5.220 -13.472 6.068 0.146 -0.337 C13 JPE 30 JPE C17 C15 C 0 1 Y N N 4.563 3.978 -13.799 6.087 -1.238 -0.500 C17 JPE 31 JPE N7 N8 N 0 1 Y N N 5.306 2.917 -14.120 7.226 -1.876 -0.675 N7 JPE 32 JPE C16 C16 C 0 1 Y N N 6.629 3.072 -14.119 8.382 -1.242 -0.705 C16 JPE 33 JPE C15 C17 C 0 1 Y N N 7.245 4.254 -13.812 8.446 0.131 -0.552 C15 JPE 34 JPE C14 C18 C 0 1 Y N N 6.460 5.340 -13.488 7.277 0.848 -0.369 C14 JPE 35 JPE H1 H1 H 0 1 N N N 4.821 15.359 -4.256 -4.465 3.415 -1.293 H1 JPE 36 JPE H2 H2 H 0 1 N N N 3.432 14.666 -4.764 -4.233 4.174 0.169 H2 JPE 37 JPE H4 H4 H 0 1 N N N 3.981 16.541 -6.171 -4.672 2.163 1.368 H4 JPE 38 JPE H5 H5 H 0 1 N N N 7.545 14.658 -6.833 -7.566 4.179 1.097 H5 JPE 39 JPE H6 H6 H 0 1 N N N 4.171 16.162 -8.738 -5.449 -0.186 1.156 H6 JPE 40 JPE H7 H7 H 0 1 N N N 6.422 16.414 -5.847 -6.768 2.868 -0.733 H7 JPE 41 JPE H8 H8 H 0 1 N N N 6.032 16.224 -7.591 -7.078 1.873 0.709 H8 JPE 42 JPE H9 H9 H 0 1 N N N 6.272 13.118 -8.961 -2.784 -1.398 1.102 H9 JPE 43 JPE H10 H10 H 0 1 N N N 6.046 14.341 -10.257 -3.050 -3.121 0.745 H10 JPE 44 JPE H11 H11 H 0 1 N N N 7.443 12.297 -10.890 -1.108 -3.031 -0.861 H11 JPE 45 JPE H12 H12 H 0 1 N N N 6.437 9.481 -11.889 1.332 -1.586 -0.688 H12 JPE 46 JPE H13 H13 H 0 1 N N N 5.356 11.152 -13.872 0.353 -1.009 2.165 H13 JPE 47 JPE H14 H14 H 0 1 N N N 7.454 10.143 -13.879 1.941 -2.800 2.529 H14 JPE 48 JPE H15 H15 H 0 1 N N N 4.906 12.964 -12.438 -1.038 -2.899 2.055 H15 JPE 49 JPE H16 H16 H 0 1 N N N 6.736 14.400 -12.579 0.801 -4.391 1.599 H16 JPE 50 JPE H17 H17 H 0 1 N N N 3.113 11.367 -11.347 -0.661 1.463 0.413 H17 JPE 51 JPE H18 H18 H 0 1 N N N 0.626 5.948 -12.887 2.887 4.736 0.479 H18 JPE 52 JPE H19 H19 H 0 1 N N N 0.482 7.042 -11.683 4.560 4.716 0.328 H19 JPE 53 JPE H20 H20 H 0 1 N N N 3.489 3.860 -13.794 5.160 -1.792 -0.481 H20 JPE 54 JPE H21 H21 H 0 1 N N N 7.246 2.223 -14.373 9.293 -1.804 -0.851 H21 JPE 55 JPE H22 H22 H 0 1 N N N 8.322 4.335 -13.823 9.399 0.639 -0.578 H22 JPE 56 JPE H23 H23 H 0 1 N N N 6.922 6.286 -13.246 7.297 1.920 -0.247 H23 JPE 57 # # 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 JPE N7 C16 DOUB Y N 1 JPE N7 C17 SING Y N 2 JPE C16 C15 SING Y N 3 JPE C15 C14 DOUB Y N 4 JPE C17 C13 DOUB Y N 5 JPE C14 C13 SING Y N 6 JPE O6 C6 SING N N 7 JPE C13 C12 SING N N 8 JPE C12 N5 DOUB Y N 9 JPE C12 N6 SING Y N 10 JPE N5 C11 SING Y N 11 JPE C6 C5 SING N N 12 JPE C6 C7 SING N N 13 JPE O7 C5 SING N N 14 JPE N6 C8 DOUB Y N 15 JPE C11 N4 SING N N 16 JPE C11 C9 DOUB Y N 17 JPE C8 C9 SING Y N 18 JPE C8 N2 SING Y N 19 JPE C5 C4 SING N N 20 JPE C9 N3 SING Y N 21 JPE N2 C7 SING N N 22 JPE N2 C10 SING Y N 23 JPE C7 O5 SING N N 24 JPE N3 C10 DOUB Y N 25 JPE O3 S DOUB N N 26 JPE C4 O5 SING N N 27 JPE C4 C3 SING N N 28 JPE C3 O4 SING N N 29 JPE S O4 SING N N 30 JPE S O2 DOUB N N 31 JPE S N1 SING N N 32 JPE N1 C2 SING N N 33 JPE C2 O1 DOUB N N 34 JPE C2 C SING N N 35 JPE O C1 SING N N 36 JPE C1 C SING N N 37 JPE C N SING N N 38 JPE N H1 SING N N 39 JPE N H2 SING N N 40 JPE C H4 SING N N 41 JPE O H5 SING N N 42 JPE N1 H6 SING N N 43 JPE C1 H7 SING N N 44 JPE C1 H8 SING N N 45 JPE C3 H9 SING N N 46 JPE C3 H10 SING N N 47 JPE C4 H11 SING N N 48 JPE C7 H12 SING N N 49 JPE C6 H13 SING N N 50 JPE O6 H14 SING N N 51 JPE C5 H15 SING N N 52 JPE O7 H16 SING N N 53 JPE C10 H17 SING N N 54 JPE N4 H18 SING N N 55 JPE N4 H19 SING N N 56 JPE C17 H20 SING N N 57 JPE C16 H21 SING N N 58 JPE C15 H22 SING N N 59 JPE C14 H23 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 JPE InChI InChI 1.03 "InChI=1S/C18H22N8O8S/c19-9(5-27)17(30)25-35(31,32)33-6-10-12(28)13(29)18(34-10)26-7-22-11-14(20)23-15(24-16(11)26)8-2-1-3-21-4-8/h1-4,7,9-10,12-13,18,27-29H,5-6,19H2,(H,25,30)(H2,20,23,24)/t9-,10+,12+,13+,18+/m0/s1" JPE InChIKey InChI 1.03 AJLUWRJYNKUFKX-OBXKABKQSA-N JPE SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(nc23)c4cccnc4" JPE SMILES CACTVS 3.385 "N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(nc23)c4cccnc4" JPE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)c2nc(c3c(n2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COS(=O)(=O)NC(=O)[C@H](CO)N)O)O)N" JPE SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)c2nc(c3c(n2)n(cn3)C4C(C(C(O4)COS(=O)(=O)NC(=O)C(CO)N)O)O)N" # _pdbx_chem_comp_identifier.comp_id JPE _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~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-pyridin-3-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JPE "Create component" 2019-03-14 EBI JPE "Initial release" 2020-01-22 RCSB ##