data_DVZ # _chem_comp.id DVZ _chem_comp.name "[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(2-hydroxy-2-oxoethylsulfanyl)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 "C12 H15 N8 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-02-02 _chem_comp.pdbx_modified_date 2019-03-08 _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 383.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DVZ _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 6FN5 _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 DVZ C2 C1 C 0 1 Y N N -18.836 12.891 41.320 4.253 2.386 0.775 C2 DVZ 1 DVZ C4 C2 C 0 1 Y N N -16.669 13.516 41.068 2.365 1.140 0.366 C4 DVZ 2 DVZ C5 C3 C 0 1 Y N N -16.367 12.332 40.500 3.143 -0.029 0.399 C5 DVZ 3 DVZ C6 C4 C 0 1 Y N N -17.391 11.426 40.350 4.520 0.097 0.646 C6 DVZ 4 DVZ C8 C5 C 0 1 Y N N -14.627 13.523 40.587 1.087 -0.630 0.014 C8 DVZ 5 DVZ N1 N1 N 0 1 Y N N -18.591 11.749 40.780 5.023 1.315 0.820 N1 DVZ 6 DVZ "C1'" C6 C 0 1 N N R -15.504 15.535 41.630 -0.100 1.602 0.000 "C1'" DVZ 7 DVZ "C2'" C7 C 0 1 N N R -14.663 15.782 42.852 -0.529 1.737 -1.484 "C2'" DVZ 8 DVZ "C3'" C8 C 0 1 N N S -14.424 17.269 42.689 -2.029 2.098 -1.357 "C3'" DVZ 9 DVZ "C4'" C9 C 0 1 N N R -14.783 17.498 41.225 -2.415 1.615 0.055 "C4'" DVZ 10 DVZ "C5'" C10 C 0 1 N N N -13.904 18.440 40.357 -3.554 0.597 -0.038 "C5'" DVZ 11 DVZ C82 C11 C 0 1 N N N -12.102 12.564 40.157 0.449 -3.272 -0.304 C82 DVZ 12 DVZ C83 C12 C 0 1 N N N -10.625 12.847 39.983 -0.600 -4.324 -0.560 C83 DVZ 13 DVZ N3 N2 N 0 1 Y N N -17.899 13.759 41.457 2.956 2.315 0.557 N3 DVZ 14 DVZ N51 N3 N 0 1 N N N -12.495 18.088 40.418 -3.995 0.234 1.311 N51 DVZ 15 DVZ N52 N4 N 1 1 N N N -11.941 17.335 39.552 -5.057 0.423 1.625 N52 DVZ 16 DVZ N53 N5 N 0 1 N N N -11.318 16.560 38.672 -6.120 0.612 1.939 N53 DVZ 17 DVZ N6 N6 N 0 1 N N N -17.224 10.255 39.821 5.337 -1.020 0.690 N6 DVZ 18 DVZ N7 N7 N 0 1 Y N N -15.091 12.368 40.218 2.309 -1.075 0.178 N7 DVZ 19 DVZ N9 N8 N 0 1 Y N N -15.587 14.221 41.118 1.074 0.734 0.122 N9 DVZ 20 DVZ "O2'" O1 O 0 1 N N N -15.499 15.582 43.932 0.196 2.785 -2.131 "O2'" DVZ 21 DVZ "O3'" O2 O 0 1 N N N -15.394 17.940 43.437 -2.214 3.510 -1.470 "O3'" DVZ 22 DVZ O31 O3 O 0 1 N N N -10.131 13.666 40.768 -0.253 -5.619 -0.608 O31 DVZ 23 DVZ O32 O4 O 0 1 N N N -10.025 12.223 39.086 -1.753 -4.000 -0.723 O32 DVZ 24 DVZ "O4'" O5 O 0 1 N N N -14.779 16.218 40.711 -1.251 0.999 0.629 "O4'" DVZ 25 DVZ S81 S1 S 0 1 N N N -12.993 14.088 40.454 -0.326 -1.636 -0.299 S81 DVZ 26 DVZ H1 H1 H 0 1 N N N -19.835 13.121 41.660 4.702 3.357 0.927 H1 DVZ 27 DVZ H2 H2 H 0 1 N N N -16.505 15.969 41.773 0.103 2.583 0.431 H2 DVZ 28 DVZ H3 H3 H 0 1 N N N -13.732 15.196 42.862 -0.399 0.793 -2.013 H3 DVZ 29 DVZ H4 H4 H 0 1 N N N -13.388 17.558 42.918 -2.612 1.575 -2.114 H4 DVZ 30 DVZ H5 H5 H 0 1 N N N -15.808 17.897 41.197 -2.725 2.463 0.665 H5 DVZ 31 DVZ H6 H6 H 0 1 N N N -14.027 19.472 40.718 -4.388 1.034 -0.587 H6 DVZ 32 DVZ H7 H7 H 0 1 N N N -14.240 18.375 39.312 -3.204 -0.294 -0.558 H7 DVZ 33 DVZ H8 H8 H 0 1 N N N -12.491 12.088 39.245 0.918 -3.455 0.663 H8 DVZ 34 DVZ H9 H9 H 0 1 N N N -12.244 11.888 41.013 1.205 -3.314 -1.088 H9 DVZ 35 DVZ H10 H10 H 0 1 N N N -10.332 16.524 38.836 -6.361 1.456 2.352 H10 DVZ 36 DVZ H11 H11 H 0 1 N N N -18.092 9.759 39.828 4.960 -1.903 0.549 H11 DVZ 37 DVZ H12 H12 H 0 1 N N N -16.906 10.357 38.878 6.287 -0.921 0.861 H12 DVZ 38 DVZ H13 H13 H 0 1 N N N -15.016 15.726 44.738 -0.038 2.908 -3.061 H13 DVZ 39 DVZ H14 H14 H 0 1 N N N -15.214 17.828 44.363 -3.136 3.793 -1.398 H14 DVZ 40 DVZ H15 H15 H 0 1 N N N -9.203 13.757 40.588 -0.961 -6.257 -0.775 H15 DVZ 41 # # 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 DVZ N53 N52 DOUB N N 1 DVZ O32 C83 DOUB N N 2 DVZ N52 N51 DOUB N N 3 DVZ N6 C6 SING N N 4 DVZ C83 C82 SING N N 5 DVZ C83 O31 SING N N 6 DVZ C82 S81 SING N N 7 DVZ N7 C5 SING Y N 8 DVZ N7 C8 DOUB Y N 9 DVZ C6 C5 DOUB Y N 10 DVZ C6 N1 SING Y N 11 DVZ "C5'" N51 SING N N 12 DVZ "C5'" "C4'" SING N N 13 DVZ S81 C8 SING N N 14 DVZ C5 C4 SING Y N 15 DVZ C8 N9 SING Y N 16 DVZ "O4'" "C4'" SING N N 17 DVZ "O4'" "C1'" SING N N 18 DVZ N1 C2 DOUB Y N 19 DVZ C4 N9 SING Y N 20 DVZ C4 N3 DOUB Y N 21 DVZ N9 "C1'" SING N N 22 DVZ "C4'" "C3'" SING N N 23 DVZ C2 N3 SING Y N 24 DVZ "C1'" "C2'" SING N N 25 DVZ "C3'" "C2'" SING N N 26 DVZ "C3'" "O3'" SING N N 27 DVZ "C2'" "O2'" SING N N 28 DVZ C2 H1 SING N N 29 DVZ "C1'" H2 SING N N 30 DVZ "C2'" H3 SING N N 31 DVZ "C3'" H4 SING N N 32 DVZ "C4'" H5 SING N N 33 DVZ "C5'" H6 SING N N 34 DVZ "C5'" H7 SING N N 35 DVZ C82 H8 SING N N 36 DVZ C82 H9 SING N N 37 DVZ N53 H10 SING N N 38 DVZ N6 H11 SING N N 39 DVZ N6 H12 SING N N 40 DVZ "O2'" H13 SING N N 41 DVZ "O3'" H14 SING N N 42 DVZ O31 H15 SING N N 43 # # 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 DVZ InChI InChI 1.03 "InChI=1S/C12H14N8O5S/c13-9-6-10(16-3-15-9)20(12(18-6)26-2-5(21)22)11-8(24)7(23)4(25-11)1-17-19-14/h3-4,7-8,11,14,23-24H,1-2H2,(H2-,13,15,16,21,22)/p+1/t4-,7-,8-,11-/m1/s1" DVZ InChIKey InChI 1.03 RRIQOKBBNNBIPL-TZQXKBMNSA-O DVZ SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O)c(SCC(O)=O)nc12" DVZ SMILES CACTVS 3.385 "Nc1ncnc2n([CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O)c(SCC(O)=O)nc12" DVZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(c(n2)SCC(=O)O)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N" DVZ SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(c(n2)SCC(=O)O)C3C(C(C(O3)CN=[N+]=N)O)O)N" # _pdbx_chem_comp_identifier.comp_id DVZ _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-[6-azanyl-8-(2-hydroxy-2-oxoethylsulfanyl)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 DVZ "Create component" 2018-02-02 EBI DVZ "Initial release" 2019-03-13 RCSB ##