data_NWZ # _chem_comp.id NWZ _chem_comp.name "(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-piperidin-4-yl-oxolane-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-02 _chem_comp.pdbx_modified_date 2020-02-28 _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 363.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NWZ _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 6TTW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NWZ C13 C1 C 0 1 N N S -43.745 34.443 25.777 -1.004 0.672 0.736 C13 NWZ 1 NWZ C17 C2 C 0 1 N N N -42.711 31.403 22.359 -5.878 0.524 0.786 C17 NWZ 2 NWZ C20 C3 C 0 1 N N N -44.869 29.473 22.069 -6.189 -1.619 -1.137 C20 NWZ 3 NWZ C21 C4 C 0 1 N N N -44.649 30.261 23.376 -4.876 -0.838 -1.049 C21 NWZ 4 NWZ C02 C5 C 0 1 Y N N -40.091 40.219 25.554 5.857 -0.996 -0.196 C02 NWZ 5 NWZ C03 C6 C 0 1 Y N N -41.057 39.367 25.116 4.457 -1.082 -0.109 C03 NWZ 6 NWZ C05 C7 C 0 1 Y N N -42.617 38.108 24.030 2.354 -1.609 -0.071 C05 NWZ 7 NWZ C07 C8 C 0 1 N N R -43.251 36.747 25.991 1.281 0.595 0.528 C07 NWZ 8 NWZ C08 C9 C 0 1 N N R -44.627 36.572 25.493 0.811 1.313 -0.756 C08 NWZ 9 NWZ C09 C10 C 0 1 N N S -44.975 35.231 25.981 -0.727 1.365 -0.616 C09 NWZ 10 NWZ C14 C11 C 0 1 N N N -43.873 33.806 24.448 -2.266 -0.149 0.656 C14 NWZ 11 NWZ C16 C12 C 0 1 N N N -44.034 31.614 23.078 -4.680 -0.340 0.386 C16 NWZ 12 NWZ C18 C13 C 0 1 N N N -42.958 30.480 21.105 -7.162 -0.297 0.645 C18 NWZ 13 NWZ C23 C14 C 0 1 Y N N -41.599 38.465 26.061 3.740 0.081 0.219 C23 NWZ 14 NWZ C25 C15 C 0 1 Y N N -40.224 39.342 27.731 5.718 1.245 0.339 C25 NWZ 15 NWZ N01 N1 N 0 1 N N N -39.492 41.135 24.636 6.616 -2.107 -0.521 N01 NWZ 16 NWZ N04 N2 N 0 1 Y N N -41.719 39.093 23.831 3.552 -2.076 -0.272 N04 NWZ 17 NWZ N06 N3 N 0 1 Y N N -42.513 37.772 25.348 2.417 -0.282 0.235 N06 NWZ 18 NWZ N15 N4 N 0 1 N N N -43.867 32.319 24.370 -3.453 0.458 0.463 N15 NWZ 19 NWZ N19 N5 N 0 1 N N N -43.606 29.216 21.449 -7.305 -0.749 -0.745 N19 NWZ 20 NWZ N24 N6 N 0 1 Y N N -41.190 38.462 27.346 4.406 1.211 0.432 N24 NWZ 21 NWZ N26 N7 N 0 1 Y N N -39.687 40.197 26.848 6.435 0.178 0.035 N26 NWZ 22 NWZ O10 O1 O 0 1 N N N -45.213 35.245 27.420 -1.182 2.719 -0.587 O10 NWZ 23 NWZ O11 O2 O 0 1 N N N -45.441 37.622 26.072 1.353 2.634 -0.818 O11 NWZ 24 NWZ O12 O3 O 0 1 N N N -42.586 35.411 25.733 0.140 -0.181 0.955 O12 NWZ 25 NWZ O22 O4 O 0 1 N N N -44.001 34.488 23.491 -2.212 -1.356 0.765 O22 NWZ 26 NWZ H1 H1 H 0 1 N N N -43.606 33.695 26.572 -1.084 1.412 1.533 H1 NWZ 27 NWZ H2 H2 H 0 1 N N N -41.994 30.920 23.039 -5.765 0.847 1.821 H2 NWZ 28 NWZ H3 H3 H 0 1 N N N -42.309 32.373 22.031 -5.931 1.398 0.136 H3 NWZ 29 NWZ H4 H4 H 0 1 N N N -45.499 30.063 21.387 -6.339 -1.963 -2.161 H4 NWZ 30 NWZ H5 H5 H 0 1 N N N -45.367 28.519 22.296 -6.146 -2.478 -0.468 H5 NWZ 31 NWZ H6 H6 H 0 1 N N N -45.616 30.405 23.880 -4.046 -1.489 -1.325 H6 NWZ 32 NWZ H7 H7 H 0 1 N N N -43.974 29.693 24.033 -4.912 0.013 -1.729 H7 NWZ 33 NWZ H8 H8 H 0 1 N N N -43.282 37.674 23.297 1.444 -2.187 -0.136 H8 NWZ 34 NWZ H9 H9 H 0 1 N N N -43.277 36.925 27.076 1.552 1.323 1.293 H9 NWZ 35 NWZ H10 H10 H 0 1 N N N -44.653 36.609 24.394 1.095 0.741 -1.640 H10 NWZ 36 NWZ H11 H11 H 0 1 N N N -45.826 34.805 25.429 -1.203 0.818 -1.430 H11 NWZ 37 NWZ H12 H12 H 0 1 N N N -44.712 32.186 22.428 -4.604 -1.193 1.060 H12 NWZ 38 NWZ H13 H13 H 0 1 N N N -41.988 30.261 20.634 -7.115 -1.162 1.305 H13 NWZ 39 NWZ H14 H14 H 0 1 N N N -43.598 31.020 20.392 -8.019 0.320 0.915 H14 NWZ 40 NWZ H15 H15 H 0 1 N N N -39.887 39.351 28.757 6.228 2.180 0.518 H15 NWZ 41 NWZ H16 H16 H 0 1 N N N -38.800 41.679 25.111 7.581 -2.034 -0.582 H16 NWZ 42 NWZ H17 H17 H 0 1 N N N -39.061 40.626 23.891 6.182 -2.959 -0.687 H17 NWZ 43 NWZ H18 H18 H 0 1 N N N -43.748 31.785 25.207 -3.496 1.423 0.376 H18 NWZ 44 NWZ H19 H19 H 0 1 N N N -43.747 28.678 20.618 -8.191 -1.212 -0.886 H19 NWZ 45 NWZ H21 H21 H 0 1 N N N -45.436 34.369 27.713 -2.133 2.811 -0.441 H21 NWZ 46 NWZ H22 H22 H 0 1 N N N -45.171 38.462 25.721 1.043 3.151 -1.574 H22 NWZ 47 # # 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 NWZ C18 N19 SING N N 1 NWZ C18 C17 SING N N 2 NWZ N19 C20 SING N N 3 NWZ C20 C21 SING N N 4 NWZ C17 C16 SING N N 5 NWZ C16 C21 SING N N 6 NWZ C16 N15 SING N N 7 NWZ O22 C14 DOUB N N 8 NWZ N04 C05 DOUB Y N 9 NWZ N04 C03 SING Y N 10 NWZ C05 N06 SING Y N 11 NWZ N15 C14 SING N N 12 NWZ C14 C13 SING N N 13 NWZ N01 C02 SING N N 14 NWZ C03 C02 DOUB Y N 15 NWZ C03 C23 SING Y N 16 NWZ N06 C07 SING N N 17 NWZ N06 C23 SING Y N 18 NWZ C08 C09 SING N N 19 NWZ C08 C07 SING N N 20 NWZ C08 O11 SING N N 21 NWZ C02 N26 SING Y N 22 NWZ O12 C13 SING N N 23 NWZ O12 C07 SING N N 24 NWZ C13 C09 SING N N 25 NWZ C09 O10 SING N N 26 NWZ C23 N24 DOUB Y N 27 NWZ N26 C25 DOUB Y N 28 NWZ N24 C25 SING Y N 29 NWZ C13 H1 SING N N 30 NWZ C17 H2 SING N N 31 NWZ C17 H3 SING N N 32 NWZ C20 H4 SING N N 33 NWZ C20 H5 SING N N 34 NWZ C21 H6 SING N N 35 NWZ C21 H7 SING N N 36 NWZ C05 H8 SING N N 37 NWZ C07 H9 SING N N 38 NWZ C08 H10 SING N N 39 NWZ C09 H11 SING N N 40 NWZ C16 H12 SING N N 41 NWZ C18 H13 SING N N 42 NWZ C18 H14 SING N N 43 NWZ C25 H15 SING N N 44 NWZ N01 H16 SING N N 45 NWZ N01 H17 SING N N 46 NWZ N15 H18 SING N N 47 NWZ N19 H19 SING N N 48 NWZ O10 H21 SING N N 49 NWZ O11 H22 SING N N 50 # # 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 NWZ InChI InChI 1.03 "InChI=1S/C15H21N7O4/c16-12-8-13(19-5-18-12)22(6-20-8)15-10(24)9(23)11(26-15)14(25)21-7-1-3-17-4-2-7/h5-7,9-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/t9-,10+,11-,15+/m0/s1" NWZ InChIKey InChI 1.03 MPKBIMHULNDLPU-BQVMBELUSA-N NWZ SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NC4CCNCC4" NWZ SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)NC4CCNCC4" NWZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NC4CCNCC4)O)O)N" NWZ SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NC4CCNCC4)O)O)N" # _pdbx_chem_comp_identifier.comp_id NWZ _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},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-piperidin-4-yl-oxolane-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NWZ "Create component" 2020-01-02 PDBE NWZ "Initial release" 2020-03-04 RCSB ##