data_NYW # _chem_comp.id NYW _chem_comp.name "[[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H18 N6 O9 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-13 _chem_comp.pdbx_modified_date 2020-02-14 _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 440.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NYW _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 6TVX _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 NYW C6 C1 C 0 1 Y N N -13.067 23.967 -35.950 -5.748 -2.248 0.251 C6 NYW 1 NYW C4 C2 C 0 1 Y N N -14.563 22.130 -35.789 -4.140 -0.504 -0.190 C4 NYW 2 NYW C2 C3 C 0 1 Y N N -14.382 23.239 -37.737 -6.355 -0.268 -0.777 C2 NYW 3 NYW PB P1 P 0 1 N N N -17.281 20.122 -28.919 6.158 -1.208 -0.415 PB NYW 4 NYW O1B O1 O 0 1 N N N -16.238 20.209 -27.854 6.043 -1.948 1.010 O1B NYW 5 NYW O2B O2 O 0 1 N N N -16.759 20.588 -30.291 7.000 0.001 -0.277 O2B NYW 6 NYW O3B O3 O 0 1 N N N -18.495 21.010 -28.578 6.826 -2.208 -1.487 O3B NYW 7 NYW PA P2 P 0 1 N N N -19.093 18.187 -30.481 3.739 0.404 0.226 PA NYW 8 NYW O1A O4 O 0 1 N N N -20.496 18.748 -30.382 4.655 1.719 0.376 O1A NYW 9 NYW O2A O5 O 0 1 N N N -19.230 16.639 -30.582 3.633 -0.276 1.536 O2A NYW 10 NYW C3A C4 C 0 1 N N N -17.895 18.451 -29.168 4.495 -0.728 -0.987 C3A NYW 11 NYW "O5'" O6 O 0 1 N N N -18.323 18.731 -31.742 2.270 0.828 -0.278 "O5'" NYW 12 NYW "C5'" C5 C 0 1 N N N -17.139 18.083 -32.256 1.379 1.626 0.503 "C5'" NYW 13 NYW "C4'" C6 C 0 1 N N R -16.863 18.484 -33.685 0.076 1.841 -0.269 "C4'" NYW 14 NYW "O4'" O7 O 0 1 N N N -16.638 19.903 -33.801 -0.621 0.591 -0.410 "O4'" NYW 15 NYW "C3'" C7 C 0 1 N N S -15.596 17.875 -34.261 -0.846 2.797 0.513 "C3'" NYW 16 NYW "O3'" O8 O 0 1 N N N -15.791 16.510 -34.618 -1.128 3.964 -0.261 "O3'" NYW 17 NYW "C2'" C8 C 0 1 N N R -15.271 18.818 -35.428 -2.136 1.974 0.747 "C2'" NYW 18 NYW "O2'" O9 O 0 1 N N N -15.799 18.388 -36.676 -3.299 2.782 0.561 "O2'" NYW 19 NYW "C1'" C9 C 0 1 N N R -15.934 20.140 -35.010 -2.033 0.887 -0.360 "C1'" NYW 20 NYW N9 N1 N 0 1 Y N N -14.986 21.238 -34.830 -2.799 -0.305 0.014 N9 NYW 21 NYW C8 C10 C 0 1 Y N N -14.289 21.558 -33.694 -2.308 -1.419 0.629 C8 NYW 22 NYW N7 N2 N 0 1 Y N N -13.464 22.567 -33.840 -3.264 -2.283 0.812 N7 NYW 23 NYW C5 C11 C 0 1 Y N N -13.633 22.941 -35.165 -4.425 -1.779 0.328 C5 NYW 24 NYW N6 N3 N 0 1 N N N -12.140 24.820 -35.497 -6.085 -3.496 0.745 N6 NYW 25 NYW N1 N4 N 0 1 Y N N -13.453 24.111 -37.243 -6.669 -1.466 -0.301 N1 NYW 26 NYW N3 N5 N 0 1 Y N N -14.977 22.222 -37.057 -5.122 0.210 -0.730 N3 NYW 27 NYW N2 N6 N 0 1 N N N -14.758 23.413 -39.007 -7.353 0.509 -1.343 N2 NYW 28 NYW H1 H1 H 0 1 N N N -15.430 20.542 -28.227 5.504 -2.750 0.994 H1 NYW 29 NYW H2 H2 H 0 1 N N N -18.641 21.632 -29.281 7.714 -2.505 -1.247 H2 NYW 30 NYW H3 H3 H 0 1 N N N -21.125 18.036 -30.404 4.768 2.216 -0.446 H3 NYW 31 NYW H3A2 H4 H 0 0 N N N -18.364 18.130 -28.226 4.572 -0.227 -1.952 H3A2 NYW 32 NYW H3A1 H5 H 0 0 N N N -17.027 17.811 -29.382 3.874 -1.619 -1.088 H3A1 NYW 33 NYW "H5'2" H6 H 0 0 N N N -17.281 16.993 -32.212 1.165 1.117 1.443 "H5'2" NYW 34 NYW "H5'1" H7 H 0 0 N N N -16.278 18.366 -31.633 1.842 2.591 0.710 "H5'1" NYW 35 NYW "H4'" H8 H 0 1 N N N -17.717 18.187 -34.312 0.292 2.257 -1.253 "H4'" NYW 36 NYW "H3'" H9 H 0 1 N N N -14.794 17.957 -33.513 -0.391 3.071 1.465 "H3'" NYW 37 NYW "HO3'" H10 H 0 0 N N N -15.986 16.003 -33.839 -1.704 4.601 0.184 "HO3'" NYW 38 NYW "H2'" H11 H 0 1 N N N -14.182 18.960 -35.489 -2.133 1.520 1.738 "H2'" NYW 39 NYW "HO2'" H12 H 0 0 N N N -15.386 17.571 -36.930 -3.408 3.475 1.227 "HO2'" NYW 40 NYW "H1'" H13 H 0 1 N N N -16.650 20.419 -35.797 -2.378 1.279 -1.316 "H1'" NYW 41 NYW H8 H14 H 0 1 N N N -14.409 21.026 -32.761 -1.278 -1.564 0.921 H8 NYW 42 NYW HN61 H15 H 0 0 N N N -11.879 25.449 -36.229 -5.405 -4.057 1.149 HN61 NYW 43 NYW HN62 H16 H 0 0 N N N -12.513 25.340 -34.728 -7.001 -3.810 0.686 HN62 NYW 44 NYW H22 H17 H 0 1 N N N -14.268 24.193 -39.396 -8.262 0.174 -1.387 H22 NYW 45 NYW H21 H18 H 0 1 N N N -14.546 22.590 -39.533 -7.142 1.387 -1.696 H21 NYW 46 # # 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 NYW N2 C2 SING N N 1 NYW C2 N1 DOUB Y N 2 NYW C2 N3 SING Y N 3 NYW N1 C6 SING Y N 4 NYW N3 C4 DOUB Y N 5 NYW "O2'" "C2'" SING N N 6 NYW C6 N6 SING N N 7 NYW C6 C5 DOUB Y N 8 NYW C4 C5 SING Y N 9 NYW C4 N9 SING Y N 10 NYW "C2'" "C1'" SING N N 11 NYW "C2'" "C3'" SING N N 12 NYW C5 N7 SING Y N 13 NYW "C1'" N9 SING N N 14 NYW "C1'" "O4'" SING N N 15 NYW N9 C8 SING Y N 16 NYW "O3'" "C3'" SING N N 17 NYW "C3'" "C4'" SING N N 18 NYW N7 C8 DOUB Y N 19 NYW "O4'" "C4'" SING N N 20 NYW "C4'" "C5'" SING N N 21 NYW "C5'" "O5'" SING N N 22 NYW "O5'" PA SING N N 23 NYW O2A PA DOUB N N 24 NYW PA O1A SING N N 25 NYW PA C3A SING N N 26 NYW O2B PB DOUB N N 27 NYW C3A PB SING N N 28 NYW PB O3B SING N N 29 NYW PB O1B SING N N 30 NYW O1B H1 SING N N 31 NYW O3B H2 SING N N 32 NYW O1A H3 SING N N 33 NYW C3A H3A2 SING N N 34 NYW C3A H3A1 SING N N 35 NYW "C5'" "H5'2" SING N N 36 NYW "C5'" "H5'1" SING N N 37 NYW "C4'" "H4'" SING N N 38 NYW "C3'" "H3'" SING N N 39 NYW "O3'" "HO3'" SING N N 40 NYW "C2'" "H2'" SING N N 41 NYW "O2'" "HO2'" SING N N 42 NYW "C1'" "H1'" SING N N 43 NYW C8 H8 SING N N 44 NYW N6 HN61 SING N N 45 NYW N6 HN62 SING N N 46 NYW N2 H22 SING N N 47 NYW N2 H21 SING N N 48 # # 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 NYW InChI InChI 1.03 "InChI=1S/C11H18N6O9P2/c12-8-5-9(16-11(13)15-8)17(2-14-5)10-7(19)6(18)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,18-19H,1,3H2,(H,23,24)(H2,20,21,22)(H4,12,13,15,16)/t4-,6-,7-,10-/m1/s1" NYW InChIKey InChI 1.03 YUBQMXICWXUXRX-KQYNXXCUSA-N NYW SMILES_CANONICAL CACTVS 3.385 "Nc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1" NYW SMILES CACTVS 3.385 "Nc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)c2n1" NYW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)N)N" NYW SMILES "OpenEye OEToolkits" 2.0.7 "c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)N)N" # _pdbx_chem_comp_identifier.comp_id NYW _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-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NYW "Create component" 2020-01-13 EBI NYW "Initial release" 2020-02-19 RCSB ##