data_DTW # _chem_comp.id DTW _chem_comp.name "[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H21 N10 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-01-29 _chem_comp.pdbx_modified_date 2019-02-01 _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 425.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DTW _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 6FLV _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 DTW C4 C1 C 0 1 Y N N -16.512 14.368 41.392 2.631 1.872 -0.302 C4 DTW 1 DTW C5 C2 C 0 1 Y N N -16.129 13.196 40.835 1.706 2.923 -0.417 C5 DTW 2 DTW C6 C3 C 0 1 Y N N -17.066 12.216 40.702 2.199 4.220 -0.632 C6 DTW 3 DTW C8 C4 C 0 1 Y N N -14.442 14.470 40.885 0.571 1.094 -0.093 C8 DTW 4 DTW N1 N1 N 0 1 Y N N -18.298 12.444 41.125 3.514 4.392 -0.717 N1 DTW 5 DTW N3 N2 N 0 1 Y N N -17.775 14.523 41.780 3.928 2.141 -0.396 N3 DTW 6 DTW C2 C5 C 0 1 Y N N -18.634 13.579 41.645 4.345 3.373 -0.603 C2 DTW 7 DTW CAC C6 C 0 1 N N N -10.775 16.100 43.853 -5.950 0.649 0.266 CAC DTW 8 DTW CAE C7 C 0 1 N N N -10.425 14.654 43.559 -4.649 1.391 0.098 CAE DTW 9 DTW CAF C8 C 0 1 N N N -10.524 14.337 42.088 -3.483 0.404 0.192 CAF DTW 10 DTW CAG C9 C 0 1 N N N -11.926 13.893 41.738 -2.162 1.157 0.020 CAG DTW 11 DTW CAS C10 C 0 1 N N R -15.419 16.480 41.929 2.418 -0.624 0.085 CAS DTW 12 DTW CAU C11 C 0 1 N N R -14.605 18.500 41.885 1.843 -2.866 0.018 CAU DTW 13 DTW CAV C12 C 0 1 N N N -13.388 19.311 41.592 0.564 -3.707 0.022 CAV DTW 14 DTW CAZ C13 C 0 1 N N S -14.523 18.048 43.334 2.296 -2.594 1.466 CAZ DTW 15 DTW CBB C14 C 0 1 N N R -14.648 16.559 43.235 2.321 -1.050 1.572 CBB DTW 16 DTW N6 N3 N 0 1 N N N -16.737 11.067 40.172 1.334 5.296 -0.754 N6 DTW 17 DTW N7 N4 N 0 1 Y N N -14.863 13.294 40.532 0.467 2.386 -0.281 N7 DTW 18 DTW N9 N5 N 0 1 Y N N -15.444 15.137 41.419 1.890 0.730 -0.099 N9 DTW 19 DTW NAA N6 N 0 1 N N N -12.640 15.298 45.017 -8.297 0.647 0.372 NAA DTW 20 DTW NAB N7 N 0 1 N N N -11.859 16.290 44.584 -7.118 1.319 0.219 NAB DTW 21 DTW NAW N8 N 0 1 N N N -12.967 19.072 40.221 0.208 -4.060 -1.354 NAW DTW 22 DTW NAX N9 N 1 1 N N N -11.762 18.724 40.094 0.144 -5.140 -1.658 NAX DTW 23 DTW NAY N10 N 0 1 N N N -10.528 18.382 40.032 0.079 -6.220 -1.962 NAY DTW 24 DTW OAD O1 O 0 1 N N N -10.066 17.014 43.457 -5.945 -0.550 0.444 OAD DTW 25 DTW OAT O2 O 0 1 N N N -14.621 17.307 41.143 1.592 -1.592 -0.597 OAT DTW 26 DTW OBA O3 O 0 1 N N N -15.698 18.476 43.945 3.601 -3.132 1.691 OBA DTW 27 DTW OBC O4 O 0 1 N N N -15.450 16.146 44.319 3.465 -0.608 2.305 OBC DTW 28 DTW SAH S1 S 0 1 N N N -12.806 15.049 40.667 -0.784 -0.010 0.132 SAH DTW 29 DTW H1 H1 H 0 1 N N N -19.652 13.735 41.970 5.407 3.557 -0.678 H1 DTW 30 DTW H2 H2 H 0 1 N N N -11.118 14.002 44.110 -4.633 1.880 -0.876 H2 DTW 31 DTW H3 H3 H 0 1 N N N -9.395 14.462 43.895 -4.554 2.141 0.882 H3 DTW 32 DTW H4 H4 H 0 1 N N N -9.817 13.531 41.842 -3.499 -0.085 1.166 H4 DTW 33 DTW H5 H5 H 0 1 N N N -10.272 15.236 41.506 -3.578 -0.346 -0.593 H5 DTW 34 DTW H6 H6 H 0 1 N N N -12.498 13.780 42.671 -2.147 1.646 -0.954 H6 DTW 35 DTW H7 H7 H 0 1 N N N -11.865 12.922 41.225 -2.067 1.907 0.805 H7 DTW 36 DTW H8 H8 H 0 1 N N N -16.435 16.882 42.060 3.448 -0.684 -0.265 H8 DTW 37 DTW H9 H9 H 0 1 N N N -15.515 19.096 41.724 2.630 -3.391 -0.524 H9 DTW 38 DTW H10 H10 H 0 1 N N N -12.580 19.022 42.280 0.729 -4.616 0.600 H10 DTW 39 DTW H11 H11 H 0 1 N N N -13.618 20.379 41.725 -0.246 -3.133 0.472 H11 DTW 40 DTW H12 H12 H 0 1 N N N -13.596 18.372 43.830 1.583 -3.016 2.174 H12 DTW 41 DTW H13 H13 H 0 1 N N N -13.673 16.054 43.177 1.403 -0.677 2.025 H13 DTW 42 DTW H14 H14 H 0 1 N N N -17.535 10.465 40.159 0.376 5.157 -0.690 H14 DTW 43 DTW H15 H15 H 0 1 N N N -16.413 11.212 39.237 1.686 6.187 -0.902 H15 DTW 44 DTW H16 H16 H 0 1 N N N -13.398 15.677 45.548 -8.310 0.132 1.240 H16 DTW 45 DTW H17 H17 H 0 1 N N N -13.002 14.793 44.234 -9.083 1.277 0.314 H17 DTW 46 DTW H18 H18 H 0 1 N N N -12.108 17.228 44.826 -7.122 2.279 0.077 H18 DTW 47 DTW H19 H19 H 0 1 N N N -10.076 18.449 40.921 0.864 -6.675 -2.307 H19 DTW 48 DTW H20 H20 H 0 1 N N N -15.694 18.215 44.858 3.655 -4.091 1.579 H20 DTW 49 DTW H21 H21 H 0 1 N N N -14.949 16.203 45.124 3.451 -0.851 3.241 H21 DTW 50 # 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 DTW NAY NAX DOUB N N 1 DTW NAX NAW DOUB N N 2 DTW N6 C6 SING N N 3 DTW NAW CAV SING N N 4 DTW N7 C5 SING Y N 5 DTW N7 C8 DOUB Y N 6 DTW SAH C8 SING N N 7 DTW SAH CAG SING N N 8 DTW C6 C5 DOUB Y N 9 DTW C6 N1 SING Y N 10 DTW C5 C4 SING Y N 11 DTW C8 N9 SING Y N 12 DTW N1 C2 DOUB Y N 13 DTW OAT CAU SING N N 14 DTW OAT CAS SING N N 15 DTW C4 N9 SING Y N 16 DTW C4 N3 DOUB Y N 17 DTW N9 CAS SING N N 18 DTW CAV CAU SING N N 19 DTW C2 N3 SING Y N 20 DTW CAG CAF SING N N 21 DTW CAU CAZ SING N N 22 DTW CAS CBB SING N N 23 DTW CAF CAE SING N N 24 DTW CBB CAZ SING N N 25 DTW CBB OBC SING N N 26 DTW CAZ OBA SING N N 27 DTW OAD CAC DOUB N N 28 DTW CAE CAC SING N N 29 DTW CAC NAB SING N N 30 DTW NAB NAA SING N N 31 DTW C2 H1 SING N N 32 DTW CAE H2 SING N N 33 DTW CAE H3 SING N N 34 DTW CAF H4 SING N N 35 DTW CAF H5 SING N N 36 DTW CAG H6 SING N N 37 DTW CAG H7 SING N N 38 DTW CAS H8 SING N N 39 DTW CAU H9 SING N N 40 DTW CAV H10 SING N N 41 DTW CAV H11 SING N N 42 DTW CAZ H12 SING N N 43 DTW CBB H13 SING N N 44 DTW N6 H14 SING N N 45 DTW N6 H15 SING N N 46 DTW NAA H16 SING N N 47 DTW NAA H17 SING N N 48 DTW NAB H18 SING N N 49 DTW NAY H19 SING N N 50 DTW OBA H20 SING N N 51 DTW OBC H21 SING N N 52 # 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 DTW InChI InChI 1.03 "InChI=1S/C14H20N10O4S/c15-11-8-12(19-5-18-11)24(14(21-8)29-3-1-2-7(25)22-16)13-10(27)9(26)6(28-13)4-20-23-17/h5-6,9-10,13,16,26-27H,1-4H2,(H4,15,17,18,19,20)/p+1/t6-,9-,10-,13-/m1/s1" DTW InChIKey InChI 1.03 PSBUMRASHOCLGO-ZRFIDHNTSA-O DTW SMILES_CANONICAL CACTVS 3.385 "NNC(=O)CCCSc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O" DTW SMILES CACTVS 3.385 "NNC(=O)CCCSc1nc2c(N)ncnc2n1[CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O" DTW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(c(n2)SCCCC(=O)NN)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N" DTW SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(c(n2)SCCCC(=O)NN)C3C(C(C(O3)CN=[N+]=N)O)O)N" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier DTW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DTW "Create component" 2018-01-29 RCSB DTW "Initial release" 2019-02-06 RCSB #