data_NWW # _chem_comp.id NWW _chem_comp.name "(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolane-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 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 280.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NWW _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 6TTV _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 NWW C4 C1 C 0 1 Y N N 10.142 -16.453 -11.385 1.914 -0.198 -0.280 C4 NWW 1 NWW C5 C2 C 0 1 Y N N 9.627 -15.587 -12.348 2.834 0.765 0.167 C5 NWW 2 NWW C6 C3 C 0 1 Y N N 9.325 -14.237 -11.968 4.200 0.434 0.155 C6 NWW 3 NWW C8 C4 C 0 1 Y N N 9.952 -17.550 -13.261 0.855 1.635 0.336 C8 NWW 4 NWW N1 N1 N 0 1 Y N N 9.563 -13.862 -10.710 4.555 -0.771 -0.279 N1 NWW 5 NWW N3 N2 N 0 1 Y N N 10.345 -15.996 -10.114 2.364 -1.377 -0.696 N3 NWW 6 NWW C2 C5 C 0 1 Y N N 10.057 -14.749 -9.802 3.653 -1.644 -0.690 C2 NWW 7 NWW CAW C6 C 0 1 N N N 13.361 -20.709 -12.764 -3.978 1.072 -0.232 CAW NWW 8 NWW CBB C7 C 0 1 N N S 11.344 -20.950 -11.198 -2.660 -0.868 0.651 CBB NWW 9 NWW CBC C8 C 0 1 N N R 10.347 -19.977 -11.759 -1.131 -1.088 0.680 CBC NWW 10 NWW CBD C9 C 0 1 N N S 12.728 -20.220 -11.464 -2.882 0.085 -0.544 CBD NWW 11 NWW CBE C10 C 0 1 N N R 10.853 -18.813 -11.305 -0.607 -0.243 -0.502 CBE NWW 12 NWW N6 N3 N 0 1 N N N 8.795 -13.270 -12.935 5.152 1.341 0.584 N6 NWW 13 NWW N7 N4 N 0 1 Y N N 9.533 -16.297 -13.495 2.122 1.859 0.529 N7 NWW 14 NWW N9 N5 N 0 1 Y N N 10.322 -17.657 -11.973 0.674 0.377 -0.157 N9 NWW 15 NWW NAT N6 N 0 1 N N N 14.573 -21.524 -12.729 -5.241 0.640 -0.047 NAT NWW 16 NWW OAC O1 O 0 1 N N N 12.841 -20.410 -13.831 -3.723 2.254 -0.147 OAC NWW 17 NWW OAD O2 O 0 1 N N N 11.182 -21.059 -9.888 -3.340 -2.106 0.437 OAD NWW 18 NWW OAE O3 O 0 1 N N N 8.973 -20.206 -11.196 -0.820 -2.469 0.486 OAE NWW 19 NWW OAU O4 O 0 1 N N N 12.437 -18.958 -11.577 -1.622 0.770 -0.710 OAU NWW 20 NWW H1 H1 H 0 1 N N N 9.986 -18.345 -13.991 0.063 2.339 0.543 H1 NWW 21 NWW H2 H2 H 0 1 N N N 10.219 -14.417 -8.787 3.986 -2.612 -1.035 H2 NWW 22 NWW H3 H3 H 0 1 N N N 11.313 -21.908 -11.738 -2.997 -0.404 1.578 H3 NWW 23 NWW H4 H4 H 0 1 N N N 10.327 -20.036 -12.857 -0.712 -0.730 1.621 H4 NWW 24 NWW H5 H5 H 0 1 N N N 13.406 -20.432 -10.624 -3.128 -0.482 -1.442 H5 NWW 25 NWW H6 H6 H 0 1 N N N 10.710 -18.714 -10.219 -0.501 -0.862 -1.393 H6 NWW 26 NWW H7 H7 H 0 1 N N N 8.672 -12.384 -12.488 4.880 2.218 0.898 H7 NWW 27 NWW H8 H8 H 0 1 N N N 9.437 -13.173 -13.695 6.092 1.101 0.570 H8 NWW 28 NWW H9 H9 H 0 1 N N N 14.986 -21.843 -13.582 -5.445 -0.306 -0.115 H9 NWW 29 NWW H10 H10 H 0 1 N N N 14.990 -21.763 -11.852 -5.946 1.275 0.154 H10 NWW 30 NWW H11 H11 H 0 1 N N N 11.816 -21.676 -9.540 -4.302 -2.023 0.380 H11 NWW 31 NWW H12 H12 H 0 1 N N N 8.629 -21.029 -11.524 -1.126 -3.046 1.199 H12 NWW 32 # # 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 NWW OAC CAW DOUB N N 1 NWW N7 C8 DOUB Y N 2 NWW N7 C5 SING Y N 3 NWW C8 N9 SING Y N 4 NWW N6 C6 SING N N 5 NWW CAW NAT SING N N 6 NWW CAW CBD SING N N 7 NWW C5 C6 DOUB Y N 8 NWW C5 C4 SING Y N 9 NWW N9 C4 SING Y N 10 NWW N9 CBE SING N N 11 NWW C6 N1 SING Y N 12 NWW CBC CBE SING N N 13 NWW CBC CBB SING N N 14 NWW CBC OAE SING N N 15 NWW OAU CBD SING N N 16 NWW OAU CBE SING N N 17 NWW CBD CBB SING N N 18 NWW C4 N3 DOUB Y N 19 NWW CBB OAD SING N N 20 NWW N1 C2 DOUB Y N 21 NWW N3 C2 SING Y N 22 NWW C8 H1 SING N N 23 NWW C2 H2 SING N N 24 NWW CBB H3 SING N N 25 NWW CBC H4 SING N N 26 NWW CBD H5 SING N N 27 NWW CBE H6 SING N N 28 NWW N6 H7 SING N N 29 NWW N6 H8 SING N N 30 NWW NAT H9 SING N N 31 NWW NAT H10 SING N N 32 NWW OAD H11 SING N N 33 NWW OAE H12 SING N N 34 # # 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 NWW InChI InChI 1.03 "InChI=1S/C10H12N6O4/c11-7-3-9(14-1-13-7)16(2-15-3)10-5(18)4(17)6(20-10)8(12)19/h1-2,4-6,10,17-18H,(H2,12,19)(H2,11,13,14)/t4-,5+,6-,10+/m0/s1" NWW InChIKey InChI 1.03 BLMHAOGGJQDPLX-LKCKTBJASA-N NWW SMILES_CANONICAL CACTVS 3.385 "NC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" NWW SMILES CACTVS 3.385 "NC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" NWW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)N)O)O)N" NWW SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)N)O)O)N" # _pdbx_chem_comp_identifier.comp_id NWW _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)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 NWW "Create component" 2020-01-02 PDBE NWW "Initial release" 2020-03-04 RCSB ##