data_8PZ # _chem_comp.id 8PZ _chem_comp.name "[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-phenyl-propanoyl]sulfamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N7 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-22 _chem_comp.pdbx_modified_date 2017-12-08 _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 493.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8PZ _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 5N82 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 8PZ C1 C4 C 0 1 Y N N 21.548 43.494 48.588 -3.857 -1.412 -0.327 C1 8PZ 1 8PZ C2 C5 C 0 1 Y N N 21.570 44.571 47.784 -3.307 -2.703 -0.261 C2 8PZ 2 8PZ C3 C6 C 0 1 Y N N 20.475 44.895 47.068 -4.181 -3.801 -0.343 C3 8PZ 3 8PZ C4 C8 C 0 1 Y N N 23.501 44.371 48.755 -1.668 -1.293 -0.099 C4 8PZ 4 8PZ N1 N1 N 0 1 Y N N 19.353 44.170 47.141 -5.482 -3.567 -0.480 N1 8PZ 5 8PZ N2 N3 N 0 1 Y N N 20.448 42.724 48.697 -5.173 -1.276 -0.464 N2 8PZ 6 8PZ C5 CAC C 0 1 Y N N 27.817 49.567 47.821 3.786 -3.172 0.859 C5 8PZ 7 8PZ C6 CAB C 0 1 Y N N 27.581 50.578 46.875 4.455 -4.238 1.432 C6 8PZ 8 8PZ C7 CAA C 0 1 Y N N 26.588 50.429 45.908 5.793 -4.444 1.156 C7 8PZ 9 8PZ C8 CAF C 0 1 Y N N 25.833 49.258 45.889 6.464 -3.584 0.307 C8 8PZ 10 8PZ C9 CAE C 0 1 Y N N 26.063 48.271 46.847 5.796 -2.518 -0.267 C9 8PZ 11 8PZ C10 CAD C 0 1 Y N N 27.057 48.394 47.808 4.456 -2.316 0.005 C10 8PZ 12 8PZ C11 CAG C 0 1 N N S 27.255 47.357 48.757 3.727 -1.153 -0.620 C11 8PZ 13 8PZ N3 NBH N 0 1 N N N 28.678 47.034 48.992 2.381 -1.579 -1.024 N3 8PZ 14 8PZ C12 CAH C 0 1 N N N 26.546 47.729 50.088 3.619 -0.014 0.396 C12 8PZ 15 8PZ C13 CAI C 0 1 N N N 26.466 46.554 51.081 3.001 1.191 -0.266 C13 8PZ 16 8PZ O1 OAK O 0 1 N N N 25.413 46.307 51.656 2.679 1.143 -1.434 O1 8PZ 17 8PZ N4 NAJ N 0 1 N N N 27.598 45.875 51.285 2.806 2.322 0.442 N4 8PZ 18 8PZ S1 SAL S 0 1 N N N 27.590 44.676 52.443 2.127 3.646 -0.285 S1 8PZ 19 8PZ O2 OAN O 0 1 N N N 28.951 43.990 52.408 2.026 4.646 0.719 O2 8PZ 20 8PZ O3 OAO O 0 1 N N N 27.275 45.256 53.800 2.829 3.838 -1.506 O3 8PZ 21 8PZ O4 O5* O 0 1 N N N 26.487 43.655 52.160 0.701 3.271 -0.663 O4 8PZ 22 8PZ C14 C5* C 0 1 N N N 26.490 42.944 50.926 -0.201 3.227 0.444 C14 8PZ 23 8PZ C15 C4* C 0 1 N N R 25.292 42.046 50.826 -1.597 2.842 -0.051 C15 8PZ 24 8PZ O5 O4* O 0 1 N N N 24.070 42.805 50.992 -1.586 1.491 -0.542 O5 8PZ 25 8PZ C16 C3* C 0 1 N N S 25.112 41.346 49.490 -2.600 2.896 1.118 C16 8PZ 26 8PZ O6 O3* O 0 1 N N N 25.972 40.225 49.342 -3.637 3.841 0.843 O6 8PZ 27 8PZ C17 C2* C 0 1 N N R 23.628 41.018 49.495 -3.178 1.462 1.188 C17 8PZ 28 8PZ O7 O2* O 0 1 N N N 23.373 39.906 50.362 -4.586 1.491 1.433 O7 8PZ 29 8PZ C18 C1* C 0 1 N N R 23.068 42.294 50.143 -2.874 0.919 -0.231 C18 8PZ 30 8PZ N5 N9 N 0 1 Y N N 22.734 43.361 49.170 -2.800 -0.544 -0.219 N5 8PZ 31 8PZ N6 N7 N 0 1 Y N N 22.792 45.109 47.895 -1.967 -2.559 -0.123 N6 8PZ 32 8PZ C19 C2 C 0 1 Y N N 19.313 43.049 47.967 -5.952 -2.334 -0.538 C19 8PZ 33 8PZ N7 N6 N 0 1 N N N 20.508 45.959 46.265 -3.697 -5.096 -0.284 N7 8PZ 34 8PZ H1 H1 H 0 1 N N N 24.519 44.560 49.061 -0.669 -0.895 0.004 H1 8PZ 35 8PZ H2 H2 H 0 1 N N N 28.591 49.697 48.563 2.741 -3.011 1.075 H2 8PZ 36 8PZ H3 H3 H 0 1 N N N 28.175 51.480 46.897 3.931 -4.910 2.095 H3 8PZ 37 8PZ H4 H4 H 0 1 N N N 26.407 51.210 45.184 6.315 -5.276 1.604 H4 8PZ 38 8PZ H5 H5 H 0 1 N N N 25.073 49.115 45.135 7.510 -3.744 0.092 H5 8PZ 39 8PZ H6 H6 H 0 1 N N N 25.448 47.383 46.841 6.320 -1.846 -0.930 H6 8PZ 40 8PZ H7 H7 H 0 1 N N N 26.765 46.446 48.382 4.277 -0.809 -1.496 H7 8PZ 41 8PZ H8 H8 H 0 1 N N N 28.746 46.300 49.667 2.425 -2.287 -1.742 H8 8PZ 42 8PZ H9 H9 H 0 1 N N N 29.099 46.738 48.134 1.851 -1.904 -0.229 H9 8PZ 43 8PZ H11 H11 H 0 1 N N N 27.102 48.551 50.563 2.994 -0.331 1.231 H11 8PZ 44 8PZ H12 H12 H 0 1 N N N 25.523 48.063 49.858 4.613 0.242 0.762 H12 8PZ 45 8PZ H13 H13 H 0 1 N N N 28.424 46.079 50.760 3.064 2.360 1.376 H13 8PZ 46 8PZ H14 H14 H 0 1 N N N 27.404 42.335 50.863 0.145 2.487 1.166 H14 8PZ 47 8PZ H15 H15 H 0 1 N N N 26.471 43.664 50.095 -0.242 4.207 0.919 H15 8PZ 48 8PZ H16 H16 H 0 1 N N N 25.357 41.281 51.614 -1.910 3.522 -0.843 H16 8PZ 49 8PZ H17 H17 H 0 1 N N N 25.305 42.073 48.687 -2.090 3.148 2.047 H17 8PZ 50 8PZ H18 H18 H 0 1 N N N 26.876 40.516 49.349 -4.328 3.874 1.519 H18 8PZ 51 8PZ H19 H19 H 0 1 N N N 23.236 40.875 48.477 -2.665 0.873 1.948 H19 8PZ 52 8PZ H20 H20 H 0 1 N N N 22.444 39.708 50.359 -4.831 1.905 2.271 H20 8PZ 53 8PZ H21 H21 H 0 1 N N N 22.170 42.032 50.721 -3.627 1.260 -0.942 H21 8PZ 54 8PZ H22 H22 H 0 1 N N N 18.419 42.447 48.038 -7.016 -2.189 -0.649 H22 8PZ 55 8PZ H23 H23 H 0 1 N N N 19.625 46.059 45.807 -4.310 -5.846 -0.342 H23 8PZ 56 8PZ H24 H24 H 0 1 N N N 20.698 46.779 46.806 -2.745 -5.254 -0.184 H24 8PZ 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 8PZ C8 C7 DOUB Y N 1 8PZ C8 C9 SING Y N 2 8PZ C7 C6 SING Y N 3 8PZ N7 C3 SING N N 4 8PZ C9 C10 DOUB Y N 5 8PZ C6 C5 DOUB Y N 6 8PZ C3 N1 DOUB Y N 7 8PZ C3 C2 SING Y N 8 8PZ N1 C19 SING Y N 9 8PZ C2 N6 SING Y N 10 8PZ C2 C1 DOUB Y N 11 8PZ C10 C5 SING Y N 12 8PZ C10 C11 SING N N 13 8PZ N6 C4 DOUB Y N 14 8PZ C19 N2 DOUB Y N 15 8PZ C1 N2 SING Y N 16 8PZ C1 N5 SING Y N 17 8PZ C4 N5 SING Y N 18 8PZ C11 N3 SING N N 19 8PZ C11 C12 SING N N 20 8PZ N5 C18 SING N N 21 8PZ O6 C16 SING N N 22 8PZ C16 C17 SING N N 23 8PZ C16 C15 SING N N 24 8PZ C17 C18 SING N N 25 8PZ C17 O7 SING N N 26 8PZ C12 C13 SING N N 27 8PZ C18 O5 SING N N 28 8PZ C15 C14 SING N N 29 8PZ C15 O5 SING N N 30 8PZ C14 O4 SING N N 31 8PZ C13 N4 SING N N 32 8PZ C13 O1 DOUB N N 33 8PZ N4 S1 SING N N 34 8PZ O4 S1 SING N N 35 8PZ O2 S1 DOUB N N 36 8PZ S1 O3 DOUB N N 37 8PZ C4 H1 SING N N 38 8PZ C5 H2 SING N N 39 8PZ C6 H3 SING N N 40 8PZ C7 H4 SING N N 41 8PZ C8 H5 SING N N 42 8PZ C9 H6 SING N N 43 8PZ C11 H7 SING N N 44 8PZ N3 H8 SING N N 45 8PZ N3 H9 SING N N 46 8PZ C12 H11 SING N N 47 8PZ C12 H12 SING N N 48 8PZ N4 H13 SING N N 49 8PZ C14 H14 SING N N 50 8PZ C14 H15 SING N N 51 8PZ C15 H16 SING N N 52 8PZ C16 H17 SING N N 53 8PZ O6 H18 SING N N 54 8PZ C17 H19 SING N N 55 8PZ O7 H20 SING N N 56 8PZ C18 H21 SING N N 57 8PZ C19 H22 SING N N 58 8PZ N7 H23 SING N N 59 8PZ N7 H24 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 8PZ InChI InChI 1.03 "InChI=1S/C19H23N7O7S/c20-11(10-4-2-1-3-5-10)6-13(27)25-34(30,31)32-7-12-15(28)16(29)19(33-12)26-9-24-14-17(21)22-8-23-18(14)26/h1-5,8-9,11-12,15-16,19,28-29H,6-7,20H2,(H,25,27)(H2,21,22,23)/t11-,12+,15+,16+,19+/m0/s1" 8PZ InChIKey InChI 1.03 MIRKCZIXJWNLOB-NSDPQSHHSA-N 8PZ SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4ccccc4" 8PZ SMILES CACTVS 3.385 "N[CH](CC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4ccccc4" 8PZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[C@H](CC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N" 8PZ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(CC(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)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 8PZ "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 ~{N}-[(3~{S})-3-azanyl-3-phenyl-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 8PZ "Create component" 2017-02-22 RCSB 8PZ "Initial release" 2017-12-13 RCSB #