data_DQ2 # _chem_comp.id DQ2 _chem_comp.name "[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[3-(2-azanylethylamino)-3-oxidanylidene-propyl]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 "C15 H23 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 2018-01-26 _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 439.473 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DQ2 _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 6FLE _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 DQ2 C2 C1 C 0 1 N N N -7.693 16.299 44.211 -6.963 -0.128 -0.206 C2 DQ2 1 DQ2 C3 C2 C 0 1 N N N -9.235 14.966 42.825 -4.527 -0.164 -0.156 C3 DQ2 2 DQ2 C4 C3 C 0 1 N N N -9.889 13.599 42.646 -3.192 0.529 -0.248 C4 DQ2 3 DQ2 C5 C4 C 0 1 N N N -11.404 13.720 42.678 -2.071 -0.495 -0.056 C5 DQ2 4 DQ2 C6 C5 C 0 1 Y N N -13.803 13.856 41.239 0.607 -1.037 0.083 C6 DQ2 5 DQ2 C7 C6 C 0 1 Y N N -15.536 12.588 41.089 1.307 -3.070 0.425 C7 DQ2 6 DQ2 N8 N1 N 0 1 N N N -12.262 18.865 40.878 1.377 4.076 1.317 N8 DQ2 7 DQ2 N9 N2 N 1 1 N N N -11.531 18.310 40.230 1.549 5.145 1.617 N9 DQ2 8 DQ2 C10 C7 C 0 1 Y N N -15.902 13.790 41.570 2.442 -2.251 0.312 C10 DQ2 9 DQ2 C11 C8 C 0 1 N N R -14.953 15.966 42.164 2.790 0.229 -0.085 C11 DQ2 10 DQ2 C12 C9 C 0 1 N N R -14.089 18.081 42.247 2.723 2.543 -0.032 C12 DQ2 11 DQ2 C14 C10 C 0 1 N N S -14.524 17.599 43.630 3.121 2.170 -1.473 C14 DQ2 12 DQ2 C1 C11 C 0 1 N N N -6.217 15.959 44.437 -8.083 0.896 -0.398 C1 DQ2 13 DQ2 C13 C12 C 0 1 N N N -12.580 18.260 42.180 1.661 3.645 -0.054 C13 DQ2 14 DQ2 C15 C13 C 0 1 N N R -14.215 16.158 43.481 2.806 0.658 -1.574 C15 DQ2 15 DQ2 C8 C14 C 0 1 Y N N -16.477 11.630 40.927 1.499 -4.442 0.651 C8 DQ2 16 DQ2 C9 C15 C 0 1 Y N N -18.134 13.097 41.717 3.780 -4.091 0.635 C9 DQ2 17 DQ2 N1 N3 N 0 1 N N N -5.711 15.044 43.400 -9.384 0.221 -0.308 N1 DQ2 18 DQ2 N10 N4 N 0 1 N N N -10.790 17.757 39.575 1.721 6.214 1.918 N10 DQ2 19 DQ2 N2 N5 N 0 1 N N N -8.432 15.066 43.895 -5.665 0.545 -0.295 N2 DQ2 20 DQ2 N3 N6 N 0 1 Y N N -14.210 12.637 40.887 0.219 -2.274 0.277 N3 DQ2 21 DQ2 N4 N7 N 0 1 N N N -16.128 10.425 40.466 0.417 -5.299 0.771 N4 DQ2 22 DQ2 N5 N8 N 0 1 Y N N -17.750 11.857 41.236 2.743 -4.901 0.748 N5 DQ2 23 DQ2 N6 N9 N 0 1 Y N N -17.174 14.066 41.882 3.648 -2.799 0.423 N6 DQ2 24 DQ2 N7 N10 N 0 1 Y N N -14.835 14.577 41.652 1.974 -0.975 0.097 N7 DQ2 25 DQ2 O1 O1 O 0 1 N N N -9.427 15.875 42.020 -4.577 -1.359 0.043 O1 DQ2 26 DQ2 O2 O2 O 0 1 N N N -14.352 16.973 41.334 2.190 1.359 0.585 O2 DQ2 27 DQ2 O3 O3 O 0 1 N N N -15.941 17.711 43.766 4.515 2.406 -1.684 O3 DQ2 28 DQ2 O4 O4 O 0 1 N N N -14.852 15.422 44.536 3.832 -0.030 -2.292 O4 DQ2 29 DQ2 S1 S1 S 0 1 N N N -12.129 14.451 41.162 -0.468 0.336 -0.167 S1 DQ2 30 DQ2 H1 H1 H 0 1 N N N -7.783 17.007 43.374 -7.062 -0.597 0.773 H1 DQ2 31 DQ2 H2 H2 H 0 1 N N N -8.109 16.754 45.122 -7.031 -0.891 -0.982 H2 DQ2 32 DQ2 H3 H3 H 0 1 N N N -9.563 12.933 43.459 -3.092 0.998 -1.227 H3 DQ2 33 DQ2 H4 H4 H 0 1 N N N -9.581 13.175 41.679 -3.124 1.291 0.528 H4 DQ2 34 DQ2 H5 H5 H 0 1 N N N -11.682 14.353 43.534 -2.171 -0.964 0.923 H5 DQ2 35 DQ2 H6 H6 H 0 1 N N N -11.828 12.714 42.813 -2.139 -1.258 -0.833 H6 DQ2 36 DQ2 H7 H7 H 0 1 N N N -16.016 16.201 42.321 3.804 0.062 0.278 H7 DQ2 37 DQ2 H8 H8 H 0 1 N N N -14.618 19.001 41.957 3.600 2.884 0.519 H8 DQ2 38 DQ2 H9 H9 H 0 1 N N N -13.956 18.081 44.439 2.526 2.735 -2.191 H9 DQ2 39 DQ2 H10 H10 H 0 1 N N N -6.107 15.480 45.421 -8.015 1.658 0.379 H10 DQ2 40 DQ2 H11 H11 H 0 1 N N N -5.628 16.888 44.413 -7.983 1.365 -1.377 H11 DQ2 41 DQ2 H12 H12 H 0 1 N N N -12.082 17.284 42.272 0.749 3.261 -0.511 H12 DQ2 42 DQ2 H13 H13 H 0 1 N N N -12.244 18.921 42.993 2.029 4.492 -0.632 H13 DQ2 43 DQ2 H14 H14 H 0 1 N N N -13.137 15.957 43.389 1.832 0.493 -2.037 H14 DQ2 44 DQ2 H15 H15 H 0 1 N N N -19.167 13.299 41.958 4.774 -4.505 0.720 H15 DQ2 45 DQ2 H16 H16 H 0 1 N N N -4.747 14.842 43.575 -9.475 -0.276 0.566 H16 DQ2 46 DQ2 H17 H17 H 0 1 N N N -6.239 14.195 43.419 -10.141 0.876 -0.431 H17 DQ2 47 DQ2 H19 H19 H 0 1 N N N -10.103 18.371 39.186 2.582 6.486 2.270 H19 DQ2 48 DQ2 H20 H20 H 0 1 N N N -8.332 14.275 44.499 -5.624 1.501 -0.454 H20 DQ2 49 DQ2 H21 H21 H 0 1 N N N -16.936 9.838 40.421 -0.486 -4.953 0.698 H21 DQ2 50 DQ2 H22 H22 H 0 1 N N N -15.734 10.519 39.552 0.562 -6.246 0.927 H22 DQ2 51 DQ2 H23 H23 H 0 1 N N N -16.202 17.409 44.628 4.778 3.330 -1.574 H23 DQ2 52 DQ2 H24 H24 H 0 1 N N N -14.377 15.555 45.348 3.882 0.205 -3.229 H24 DQ2 53 # 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 DQ2 N10 N9 DOUB N N 1 DQ2 N9 N8 DOUB N N 2 DQ2 N4 C8 SING N N 3 DQ2 N8 C13 SING N N 4 DQ2 N3 C7 SING Y N 5 DQ2 N3 C6 DOUB Y N 6 DQ2 C8 C7 DOUB Y N 7 DQ2 C8 N5 SING Y N 8 DQ2 C7 C10 SING Y N 9 DQ2 S1 C6 SING N N 10 DQ2 S1 C5 SING N N 11 DQ2 N5 C9 DOUB Y N 12 DQ2 C6 N7 SING Y N 13 DQ2 O2 C11 SING N N 14 DQ2 O2 C12 SING N N 15 DQ2 C10 N7 SING Y N 16 DQ2 C10 N6 DOUB Y N 17 DQ2 N7 C11 SING N N 18 DQ2 C9 N6 SING Y N 19 DQ2 O1 C3 DOUB N N 20 DQ2 C11 C15 SING N N 21 DQ2 C13 C12 SING N N 22 DQ2 C12 C14 SING N N 23 DQ2 C4 C5 SING N N 24 DQ2 C4 C3 SING N N 25 DQ2 C3 N2 SING N N 26 DQ2 N1 C1 SING N N 27 DQ2 C15 C14 SING N N 28 DQ2 C15 O4 SING N N 29 DQ2 C14 O3 SING N N 30 DQ2 N2 C2 SING N N 31 DQ2 C2 C1 SING N N 32 DQ2 C2 H1 SING N N 33 DQ2 C2 H2 SING N N 34 DQ2 C4 H3 SING N N 35 DQ2 C4 H4 SING N N 36 DQ2 C5 H5 SING N N 37 DQ2 C5 H6 SING N N 38 DQ2 C11 H7 SING N N 39 DQ2 C12 H8 SING N N 40 DQ2 C14 H9 SING N N 41 DQ2 C1 H10 SING N N 42 DQ2 C1 H11 SING N N 43 DQ2 C13 H12 SING N N 44 DQ2 C13 H13 SING N N 45 DQ2 C15 H14 SING N N 46 DQ2 C9 H15 SING N N 47 DQ2 N1 H16 SING N N 48 DQ2 N1 H17 SING N N 49 DQ2 N10 H19 SING N N 50 DQ2 N2 H20 SING N N 51 DQ2 N4 H21 SING N N 52 DQ2 N4 H22 SING N N 53 DQ2 O3 H23 SING N N 54 DQ2 O4 H24 SING N N 55 # 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 DQ2 InChI InChI 1.03 "InChI=1S/C15H22N10O4S/c16-2-3-19-8(26)1-4-30-15-23-9-12(17)20-6-21-13(9)25(15)14-11(28)10(27)7(29-14)5-22-24-18/h6-7,10-11,14,18,27-28H,1-5,16H2,(H2-,17,19,20,21,26)/p+1/t7-,10-,11-,14-/m1/s1" DQ2 InChIKey InChI 1.03 ZYNCEGIGUGPQHM-FRJWGUMJSA-O DQ2 SMILES_CANONICAL CACTVS 3.385 "NCCNC(=O)CCSc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O" DQ2 SMILES CACTVS 3.385 "NCCNC(=O)CCSc1nc2c(N)ncnc2n1[CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O" DQ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(c(n2)SCCC(=O)NCCN)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N" DQ2 SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(c(n2)SCCC(=O)NCCN)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 DQ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[3-(2-azanylethylamino)-3-oxidanylidene-propyl]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 DQ2 "Create component" 2018-01-26 RCSB DQ2 "Initial release" 2019-02-06 RCSB #