data_AWU # _chem_comp.id AWU _chem_comp.name "[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H24 N2 O16 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-04 _chem_comp.pdbx_modified_date 2019-09-13 _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 550.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AWU _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 6IJA _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 AWU PA P1 P 0 1 N N N -16.912 -19.576 -48.327 -0.097 1.991 -0.820 PA AWU 1 AWU O1A O1 O 0 1 N N N -18.443 -19.533 -48.429 -0.308 3.456 -0.840 O1A AWU 2 AWU O2A O2 O 0 1 N N N -16.391 -19.714 -46.886 0.076 1.453 -2.328 O2A AWU 3 AWU O3A O3 O 0 1 N N N -16.541 -18.116 -49.007 -1.366 1.275 -0.137 O3A AWU 4 AWU PB P2 P 0 1 N N N -15.134 -17.308 -48.713 -2.960 1.445 -0.285 PB AWU 5 AWU O1B O4 O 0 1 N N N -14.133 -17.675 -49.809 -3.316 1.534 -1.719 O1B AWU 6 AWU O2B O5 O 0 1 N N N -14.536 -17.693 -47.359 -3.428 2.789 0.468 O2B AWU 7 AWU O3B O6 O 0 1 N N N -15.574 -15.699 -48.793 -3.699 0.176 0.375 O3B AWU 8 AWU "C5'" C1 C 0 1 N N S -19.092 -15.584 -49.749 -6.839 -1.001 -1.033 "C5'" AWU 9 AWU "O5'" O7 O 0 1 N N N -18.008 -15.532 -48.827 -5.440 -0.770 -0.860 "O5'" AWU 10 AWU "C4'" C2 C 0 1 N N R -19.111 -14.247 -50.473 -7.372 -1.809 0.153 "C4'" AWU 11 AWU "O4'" O8 O 0 1 N N N -20.250 -14.167 -51.319 -8.782 -1.993 0.010 "O4'" AWU 12 AWU "C3'" C3 C 0 1 N N R -17.844 -14.104 -51.300 -7.084 -1.047 1.450 "C3'" AWU 13 AWU "O3'" O9 O 0 1 N N N -17.827 -12.838 -51.938 -7.512 -1.827 2.568 "O3'" AWU 14 AWU "C2'" C4 C 0 1 N N R -16.629 -14.238 -50.392 -5.577 -0.788 1.553 "C2'" AWU 15 AWU "C1'" C5 C 0 1 N N R -16.750 -15.475 -49.499 -5.114 -0.020 0.312 "C1'" AWU 16 AWU N1 N1 N 0 1 N N N -11.280 -23.480 -48.189 5.549 -1.237 0.147 N1 AWU 17 AWU C2 C6 C 0 1 N N N -10.560 -24.589 -48.096 6.208 -2.171 0.857 C2 AWU 18 AWU O2 O10 O 0 1 N N N -10.950 -25.611 -48.554 6.453 -1.969 2.030 O2 AWU 19 AWU N3 N2 N 0 1 N N N -9.398 -24.622 -47.500 6.600 -3.325 0.287 N3 AWU 20 AWU C4 C7 C 0 1 N N N -8.887 -23.531 -46.968 6.335 -3.565 -1.014 C4 AWU 21 AWU O4 O11 O 0 1 N N N -7.640 -23.609 -46.341 6.689 -4.609 -1.531 O4 AWU 22 AWU C5 C8 C 0 1 N N N -9.608 -22.341 -47.062 5.642 -2.591 -1.773 C5 AWU 23 AWU C6 C9 C 0 1 N N N -10.823 -22.345 -47.699 5.261 -1.442 -1.175 C6 AWU 24 AWU C1C C10 C 0 1 N N R -12.586 -23.509 -48.924 5.129 0.007 0.797 C1C AWU 25 AWU C2C C11 C 0 1 N N R -13.694 -23.677 -48.238 5.872 1.221 0.182 C2C AWU 26 AWU C3C C12 C 0 1 N N S -14.638 -23.057 -49.219 4.899 2.385 0.489 C3C AWU 27 AWU C4C C13 C 0 1 N N R -14.346 -22.138 -49.990 3.543 1.693 0.726 C4C AWU 28 AWU C5C C14 C 0 1 N N N -14.927 -20.708 -49.775 2.507 2.226 -0.265 C5C AWU 29 AWU "C6'" C15 C 0 1 N N N -20.396 -15.764 -48.974 -7.070 -1.783 -2.328 "C6'" AWU 30 AWU "O2'" O12 O 0 1 N N N -16.509 -13.074 -49.580 -4.883 -2.035 1.630 "O2'" AWU 31 AWU O2C O13 O 0 1 N N N -13.931 -25.076 -47.998 7.132 1.426 0.823 O2C AWU 32 AWU O3C O14 O 0 1 N N N -14.719 -23.835 -50.415 5.316 3.089 1.661 O3C AWU 33 AWU O4C O15 O 0 1 N N N -12.773 -22.171 -49.643 3.741 0.284 0.517 O4C AWU 34 AWU O5C O16 O 0 1 N N N -16.233 -20.857 -49.223 1.230 1.652 0.026 O5C AWU 35 AWU H1 H1 H 0 1 N N N -17.126 -19.750 -46.285 0.219 0.499 -2.391 H1 AWU 36 AWU H2 H2 H 0 1 N N N -13.676 -18.075 -47.489 -3.226 2.801 1.414 H2 AWU 37 AWU H3 H3 H 0 1 N N N -18.968 -16.404 -50.472 -7.362 -0.046 -1.088 H3 AWU 38 AWU H4 H4 H 0 1 N N N -19.138 -13.441 -49.725 -6.879 -2.780 0.184 H4 AWU 39 AWU H5 H5 H 0 1 N N N -21.039 -14.257 -50.798 -9.037 -2.466 -0.794 H5 AWU 40 AWU H6 H6 H 0 1 N N N -17.817 -14.908 -52.050 -7.617 -0.096 1.441 H6 AWU 41 AWU H7 H7 H 0 1 N N N -17.034 -12.753 -52.454 -7.360 -1.404 3.424 H7 AWU 42 AWU H8 H8 H 0 1 N N N -15.733 -14.349 -51.021 -5.369 -0.199 2.446 H8 AWU 43 AWU H9 H9 H 0 1 N N N -16.797 -16.301 -50.223 -5.614 0.948 0.276 H9 AWU 44 AWU H10 H10 H 0 1 N N N -8.892 -25.483 -47.447 7.074 -3.987 0.813 H10 AWU 45 AWU H11 H11 H 0 1 N N N -9.215 -21.428 -46.639 5.421 -2.765 -2.815 H11 AWU 46 AWU H12 H12 H 0 1 N N N -11.395 -21.434 -47.797 4.731 -0.688 -1.738 H12 AWU 47 AWU H13 H13 H 0 1 N N N -12.507 -24.283 -49.702 5.304 -0.045 1.871 H13 AWU 48 AWU H14 H14 H 0 1 N N N -13.705 -23.111 -47.295 6.000 1.094 -0.893 H14 AWU 49 AWU H15 H15 H 0 1 N N N -15.632 -22.954 -48.759 4.837 3.065 -0.361 H15 AWU 50 AWU H16 H16 H 0 1 N N N -14.461 -22.403 -51.051 3.206 1.872 1.747 H16 AWU 51 AWU H17 H17 H 0 1 N N N -14.288 -20.143 -49.081 2.446 3.311 -0.179 H17 AWU 52 AWU H18 H18 H 0 1 N N N -14.984 -20.177 -50.737 2.802 1.958 -1.280 H18 AWU 53 AWU H19 H19 H 0 1 N N N -20.382 -16.731 -48.451 -6.548 -2.739 -2.273 H19 AWU 54 AWU H20 H20 H 0 1 N N N -20.501 -14.952 -48.240 -8.137 -1.960 -2.460 H20 AWU 55 AWU H21 H21 H 0 1 N N N -21.245 -15.738 -49.673 -6.689 -1.209 -3.172 H21 AWU 56 AWU H22 H22 H 0 1 N N N -15.751 -13.159 -49.014 -3.922 -1.946 1.697 H22 AWU 57 AWU H23 H23 H 0 1 N N N -13.298 -25.401 -47.369 7.634 2.175 0.472 H23 AWU 58 AWU H24 H24 H 0 1 N N N -14.955 -24.729 -50.196 6.190 3.496 1.585 H24 AWU 59 # # 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 AWU "O3'" "C3'" SING N N 1 AWU "O4'" "C4'" SING N N 2 AWU "C3'" "C4'" SING N N 3 AWU "C3'" "C2'" SING N N 4 AWU "C4'" "C5'" SING N N 5 AWU O3C C3C SING N N 6 AWU "C2'" "O2'" SING N N 7 AWU "C2'" "C1'" SING N N 8 AWU C4C C5C SING N N 9 AWU C4C O4C SING N N 10 AWU C4C C3C SING N N 11 AWU O1B PB DOUB N N 12 AWU C5C O5C SING N N 13 AWU "C5'" "C6'" SING N N 14 AWU "C5'" "O5'" SING N N 15 AWU O4C C1C SING N N 16 AWU "C1'" "O5'" SING N N 17 AWU "C1'" O3B SING N N 18 AWU O5C PA SING N N 19 AWU C3C C2C SING N N 20 AWU O3A PB SING N N 21 AWU O3A PA SING N N 22 AWU C1C C2C SING N N 23 AWU C1C N1 SING N N 24 AWU O3B PB SING N N 25 AWU PB O2B SING N N 26 AWU O2 C2 DOUB N N 27 AWU O1A PA DOUB N N 28 AWU PA O2A SING N N 29 AWU C2C O2C SING N N 30 AWU N1 C2 SING N N 31 AWU N1 C6 SING N N 32 AWU C2 N3 SING N N 33 AWU C6 C5 DOUB N N 34 AWU N3 C4 SING N N 35 AWU C5 C4 SING N N 36 AWU C4 O4 DOUB N N 37 AWU O2A H1 SING N N 38 AWU O2B H2 SING N N 39 AWU "C5'" H3 SING N N 40 AWU "C4'" H4 SING N N 41 AWU "O4'" H5 SING N N 42 AWU "C3'" H6 SING N N 43 AWU "O3'" H7 SING N N 44 AWU "C2'" H8 SING N N 45 AWU "C1'" H9 SING N N 46 AWU N3 H10 SING N N 47 AWU C5 H11 SING N N 48 AWU C6 H12 SING N N 49 AWU C1C H13 SING N N 50 AWU C2C H14 SING N N 51 AWU C3C H15 SING N N 52 AWU C4C H16 SING N N 53 AWU C5C H17 SING N N 54 AWU C5C H18 SING N N 55 AWU "C6'" H19 SING N N 56 AWU "C6'" H20 SING N N 57 AWU "C6'" H21 SING N N 58 AWU "O2'" H22 SING N N 59 AWU O2C H23 SING N N 60 AWU O3C H24 SING N N 61 # # 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 AWU InChI InChI 1.03 "InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,8-,9+,10+,11+,12+,13+,14+/m0/s1" AWU InChIKey InChI 1.03 DRDCJEIZVLVWNC-SLBWPEPYSA-N AWU SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@H](O)[C@H]1O" AWU SMILES CACTVS 3.385 "C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O" AWU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O" AWU SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id AWU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AWU "Create component" 2018-12-04 RCSB AWU "Initial release" 2019-09-18 RCSB ##