data_NWQ # _chem_comp.id NWQ _chem_comp.name "(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 N6 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 294.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NWQ _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 6TTT _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 NWQ C13 C1 C 0 1 N N S 43.190 -34.235 25.983 -2.566 0.135 0.572 C13 NWQ 1 NWQ C26 C2 C 0 1 Y N N 41.272 -38.293 26.175 2.234 0.166 0.278 C26 NWQ 2 NWQ C28 C3 C 0 1 Y N N 39.877 -39.340 27.770 4.050 1.509 0.701 C28 NWQ 3 NWQ C02 C4 C 0 1 Y N N 39.844 -40.146 25.595 4.481 -0.588 -0.161 C02 NWQ 4 NWQ C03 C5 C 0 1 Y N N 40.808 -39.162 25.219 3.099 -0.843 -0.177 C03 NWQ 5 NWQ C05 C6 C 0 1 Y N N 42.277 -37.810 24.291 1.075 -1.600 -0.354 C05 NWQ 6 NWQ C07 C7 C 0 1 N N R 42.884 -36.457 26.146 -0.282 0.349 0.498 C07 NWQ 7 NWQ C08 C8 C 0 1 N N R 44.343 -36.219 25.627 -0.777 1.201 -0.692 C08 NWQ 8 NWQ C09 C9 C 0 1 N N S 44.617 -35.091 26.080 -2.315 1.057 -0.642 C09 NWQ 9 NWQ C14 C10 C 0 1 N N N 43.194 -33.297 24.768 -3.714 -0.799 0.293 C14 NWQ 10 NWQ C16 C11 C 0 1 N N N 43.152 -31.113 23.585 -6.073 -1.216 -0.153 C16 NWQ 11 NWQ N01 N1 N 0 1 N N N 39.303 -41.092 24.635 5.382 -1.544 -0.597 N01 NWQ 12 NWQ N04 N2 N 0 1 Y N N 41.448 -38.834 24.061 2.328 -1.893 -0.547 N04 NWQ 13 NWQ N06 N3 N 0 1 Y N N 42.212 -37.447 25.561 0.964 -0.338 0.150 N06 NWQ 14 NWQ N15 N4 N 0 1 N N N 43.155 -31.855 24.874 -4.957 -0.307 0.119 N15 NWQ 15 NWQ N27 N5 N 0 1 Y N N 40.792 -38.405 27.452 2.748 1.315 0.704 N27 NWQ 16 NWQ N29 N6 N 0 1 Y N N 39.419 -40.174 26.870 4.903 0.591 0.283 N29 NWQ 17 NWQ O10 O1 O 0 1 N N N 44.995 -35.218 27.480 -2.930 2.330 -0.440 O10 NWQ 18 NWQ O11 O2 O 0 1 N N N 45.304 -37.278 26.123 -0.396 2.568 -0.523 O11 NWQ 19 NWQ O12 O3 O 0 1 N N N 42.261 -35.088 25.840 -1.338 -0.607 0.733 O12 NWQ 20 NWQ O25 O4 O 0 1 N N N 43.229 -33.758 23.689 -3.520 -1.995 0.224 O25 NWQ 21 NWQ H1 H1 H 0 1 N N N 43.097 -33.637 26.902 -2.770 0.729 1.464 H1 NWQ 22 NWQ H2 H2 H 0 1 N N N 39.514 -39.403 28.785 4.435 2.455 1.053 H2 NWQ 23 NWQ H3 H3 H 0 1 N N N 42.908 -37.347 23.547 0.245 -2.260 -0.562 H3 NWQ 24 NWQ H4 H4 H 0 1 N N N 42.925 -36.587 27.238 -0.135 0.976 1.378 H4 NWQ 25 NWQ H5 H5 H 0 1 N N N 44.323 -36.247 24.528 -0.387 0.810 -1.632 H5 NWQ 26 NWQ H6 H6 H 0 1 N N N 45.385 -34.543 25.514 -2.685 0.593 -1.556 H6 NWQ 27 NWQ H7 H7 H 0 1 N N N 43.121 -30.032 23.784 -5.877 -1.768 -1.073 H7 NWQ 28 NWQ H8 H8 H 0 1 N N N 44.064 -31.356 23.020 -6.181 -1.917 0.675 H8 NWQ 29 NWQ H9 H9 H 0 1 N N N 42.269 -31.403 22.997 -6.992 -0.640 -0.264 H9 NWQ 30 NWQ H10 H10 H 0 1 N N N 38.635 -41.682 25.088 6.334 -1.356 -0.581 H10 NWQ 31 NWQ H11 H11 H 0 1 N N N 38.857 -40.594 23.891 5.062 -2.401 -0.919 H11 NWQ 32 NWQ H12 H12 H 0 1 N N N 43.132 -31.387 25.757 -5.112 0.649 0.174 H12 NWQ 33 NWQ H13 H13 H 0 1 N N N 45.205 -34.361 27.831 -3.891 2.291 -0.341 H13 NWQ 34 NWQ H14 H14 H 0 1 N N N 45.063 -38.121 25.757 -0.733 3.158 -1.211 H14 NWQ 35 # # 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 NWQ C16 N15 SING N N 1 NWQ O25 C14 DOUB N N 2 NWQ N04 C05 DOUB Y N 3 NWQ N04 C03 SING Y N 4 NWQ C05 N06 SING Y N 5 NWQ N01 C02 SING N N 6 NWQ C14 N15 SING N N 7 NWQ C14 C13 SING N N 8 NWQ C03 C02 DOUB Y N 9 NWQ C03 C26 SING Y N 10 NWQ N06 C07 SING N N 11 NWQ N06 C26 SING Y N 12 NWQ C02 N29 SING Y N 13 NWQ C08 C09 SING N N 14 NWQ C08 O11 SING N N 15 NWQ C08 C07 SING N N 16 NWQ O12 C13 SING N N 17 NWQ O12 C07 SING N N 18 NWQ C13 C09 SING N N 19 NWQ C09 O10 SING N N 20 NWQ C26 N27 DOUB Y N 21 NWQ N29 C28 DOUB Y N 22 NWQ N27 C28 SING Y N 23 NWQ C13 H1 SING N N 24 NWQ C28 H2 SING N N 25 NWQ C05 H3 SING N N 26 NWQ C07 H4 SING N N 27 NWQ C08 H5 SING N N 28 NWQ C09 H6 SING N N 29 NWQ C16 H7 SING N N 30 NWQ C16 H8 SING N N 31 NWQ C16 H9 SING N N 32 NWQ N01 H10 SING N N 33 NWQ N01 H11 SING N N 34 NWQ N15 H12 SING N N 35 NWQ O10 H13 SING N N 36 NWQ O11 H14 SING N N 37 # # 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 NWQ InChI InChI 1.03 "InChI=1S/C11H14N6O4/c1-13-10(20)7-5(18)6(19)11(21-7)17-3-16-4-8(12)14-2-15-9(4)17/h2-3,5-7,11,18-19H,1H3,(H,13,20)(H2,12,14,15)/t5-,6+,7-,11+/m0/s1" NWQ InChIKey InChI 1.03 PLYRYAHDNXANEG-QMWPFBOUSA-N NWQ SMILES_CANONICAL CACTVS 3.385 "CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" NWQ SMILES CACTVS 3.385 "CNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" NWQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O" NWQ SMILES "OpenEye OEToolkits" 2.0.7 "CNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3N)O)O" # _pdbx_chem_comp_identifier.comp_id NWQ _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)-~{N}-methyl-3,4-bis(oxidanyl)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 NWQ "Create component" 2020-01-02 PDBE NWQ "Initial release" 2020-03-04 RCSB ##