data_ZNB # _chem_comp.id ZNB _chem_comp.name "2-[6-azanyl-9-[(2R,3R,4S,5R)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-[[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H26 Br N14 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2012-01-06 _chem_comp.pdbx_modified_date 2012-03-09 _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 710.500 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZNB _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 Y _chem_comp.pdbx_model_coordinates_db_code 3V8P _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 ZNB N53 N53 N 0 1 N N N 15.068 5.644 11.321 ? ? ? N53 ZNB 1 ZNB N52 N52 N 1 1 N N N 15.974 6.304 11.950 ? ? ? N52 ZNB 2 ZNB N51 N51 N 0 1 N N N 16.866 6.997 12.529 ? ? ? N51 ZNB 3 ZNB C5 C5 C 0 1 N N N 17.460 6.610 13.808 ? ? ? C5 ZNB 4 ZNB C4 C4 C 0 1 N N R 18.613 7.523 14.092 ? ? ? C4 ZNB 5 ZNB O4 O4 O 0 1 N N N 18.307 8.649 13.363 ? ? ? O4 ZNB 6 ZNB C2 C2 C 0 1 N N S 18.498 7.973 15.535 ? ? ? C2 ZNB 7 ZNB O2 O2 O 0 1 N N N 19.677 7.569 16.188 ? ? ? O2 ZNB 8 ZNB C3 C3 C 0 1 N N R 18.506 9.488 15.482 ? ? ? C3 ZNB 9 ZNB O3 O3 O 0 1 N N N 19.536 9.918 16.349 ? ? ? O3 ZNB 10 ZNB C1 C1 C 0 1 N N R 18.979 9.667 14.071 ? ? ? C1 ZNB 11 ZNB N9A N9A N 0 1 Y N N 19.005 10.967 13.377 ? ? ? N9A ZNB 12 ZNB C4A C4A C 0 1 Y N N 20.176 11.386 12.967 ? ? ? C4A ZNB 13 ZNB N3A N3A N 0 1 Y N N 21.391 10.854 13.080 ? ? ? N3A ZNB 14 ZNB C2A C2A C 0 1 Y N N 22.423 11.473 12.584 ? ? ? C2A ZNB 15 ZNB N1A N1A N 0 1 Y N N 22.302 12.618 11.965 ? ? ? N1A ZNB 16 ZNB C6A C6A C 0 1 Y N N 21.130 13.218 11.829 ? ? ? C6A ZNB 17 ZNB N6A N6A N 0 1 N N N 21.066 14.358 11.205 ? ? ? N6A ZNB 18 ZNB C5A C5A C 0 1 Y N N 19.999 12.589 12.343 ? ? ? C5A ZNB 19 ZNB N7A N7A N 0 1 Y N N 18.719 12.860 12.387 ? ? ? N7A ZNB 20 ZNB C8A C8A C 0 1 Y N N 18.102 11.871 12.987 ? ? ? C8A ZNB 21 ZNB S81 S81 S 0 1 N N N 16.358 12.005 13.223 ? ? ? S81 ZNB 22 ZNB C82 C82 C 0 1 N N N 15.638 10.489 13.945 ? ? ? C82 ZNB 23 ZNB C83 C83 C 0 1 N N N 14.531 9.999 13.010 ? ? ? C83 ZNB 24 ZNB O83 O83 O 0 1 N N N 13.461 9.557 13.387 ? ? ? O83 ZNB 25 ZNB "N5'" "N5'" N 0 1 N N N 14.891 10.219 11.776 ? ? ? "N5'" ZNB 26 ZNB "C5'" "C5'" C 0 1 N N N 14.286 9.872 10.511 ? ? ? "C5'" ZNB 27 ZNB "C4'" "C4'" C 0 1 N N R 15.598 9.718 9.726 ? ? ? "C4'" ZNB 28 ZNB "O4'" "O4'" O 0 1 N N N 16.035 8.387 9.721 ? ? ? "O4'" ZNB 29 ZNB "C3'" "C3'" C 0 1 N N S 15.518 10.070 8.271 ? ? ? "C3'" ZNB 30 ZNB "O3'" "O3'" O 0 1 N N N 15.420 11.484 8.135 ? ? ? "O3'" ZNB 31 ZNB "C2'" "C2'" C 0 1 N N R 16.868 9.506 7.846 ? ? ? "C2'" ZNB 32 ZNB "O2'" "O2'" O 0 1 N N N 17.888 10.408 8.138 ? ? ? "O2'" ZNB 33 ZNB "C1'" "C1'" C 0 1 N N R 17.067 8.316 8.761 ? ? ? "C1'" ZNB 34 ZNB N9N N9N N 0 1 Y N N 17.059 6.999 8.065 ? ? ? N9N ZNB 35 ZNB C8N C8N C 0 1 Y N N 16.133 6.450 7.279 ? ? ? C8N ZNB 36 ZNB BR8 BR8 BR 0 0 N N N 14.461 7.142 6.690 ? ? ? BR8 ZNB 37 ZNB N7N N7N N 0 1 Y N N 16.528 5.263 6.882 ? ? ? N7N ZNB 38 ZNB C5N C5N C 0 1 Y N N 17.708 5.033 7.409 ? ? ? C5N ZNB 39 ZNB C4N C4N C 0 1 Y N N 18.042 6.134 8.159 ? ? ? C4N ZNB 40 ZNB N3N N3N N 0 1 Y N N 19.199 6.163 8.798 ? ? ? N3N ZNB 41 ZNB C2N C2N C 0 1 Y N N 19.997 5.141 8.705 ? ? ? C2N ZNB 42 ZNB N1N N1N N 0 1 Y N N 19.719 4.074 7.997 ? ? ? N1N ZNB 43 ZNB C6N C6N C 0 1 Y N N 18.597 3.973 7.331 ? ? ? C6N ZNB 44 ZNB N6N N6N N 0 1 N N N 18.348 2.892 6.636 ? ? ? N6N ZNB 45 ZNB H1 H1 H 0 1 N N N 14.777 6.110 10.486 ? ? ? H1 ZNB 46 ZNB H2 H2 H 0 1 N N N 16.710 6.700 14.608 ? ? ? H2 ZNB 47 ZNB H3 H3 H 0 1 N N N 17.815 5.570 13.753 ? ? ? H3 ZNB 48 ZNB H4 H4 H 0 1 N N N 19.588 7.068 13.865 ? ? ? H4 ZNB 49 ZNB H5 H5 H 0 1 N N N 17.582 7.588 16.008 ? ? ? H5 ZNB 50 ZNB H6 H6 H 0 1 N N N 19.642 7.835 17.099 ? ? ? H6 ZNB 51 ZNB H7 H7 H 0 1 N N N 17.519 9.934 15.674 ? ? ? H7 ZNB 52 ZNB H8 H8 H 0 1 N N N 19.256 9.813 17.251 ? ? ? H8 ZNB 53 ZNB H9 H9 H 0 1 N N N 20.032 9.350 14.098 ? ? ? H9 ZNB 54 ZNB H10 H10 H 0 1 N N N 23.403 11.030 12.686 ? ? ? H10 ZNB 55 ZNB H11 H11 H 0 1 N N N 21.981 14.624 10.902 ? ? ? H11 ZNB 56 ZNB H12 H12 H 0 1 N N N 20.464 14.270 10.411 ? ? ? H12 ZNB 57 ZNB H13 H13 H 0 1 N N N 15.217 10.711 14.937 ? ? ? H13 ZNB 58 ZNB H14 H14 H 0 1 N N N 16.415 9.716 14.041 ? ? ? H14 ZNB 59 ZNB H15 H15 H 0 1 N N N 15.750 10.724 11.689 ? ? ? H15 ZNB 60 ZNB H16 H16 H 0 1 N N N 13.647 10.675 10.114 ? ? ? H16 ZNB 61 ZNB H17 H17 H 0 1 N N N 13.710 8.936 10.560 ? ? ? H17 ZNB 62 ZNB H18 H18 H 0 1 N N N 16.356 10.359 10.200 ? ? ? H18 ZNB 63 ZNB H19 H19 H 0 1 N N N 14.693 9.539 7.774 ? ? ? H19 ZNB 64 ZNB H20 H20 H 0 1 N N N 14.559 11.771 8.415 ? ? ? H20 ZNB 65 ZNB H21 H21 H 0 1 N N N 16.853 9.198 6.790 ? ? ? H21 ZNB 66 ZNB H22 H22 H 0 1 N N N 18.722 10.042 7.867 ? ? ? H22 ZNB 67 ZNB H23 H23 H 0 1 N N N 18.039 8.434 9.263 ? ? ? H23 ZNB 68 ZNB H24 H24 H 0 1 N N N 20.936 5.173 9.238 ? ? ? H24 ZNB 69 ZNB H25 H25 H 0 1 N N N 19.113 2.254 6.725 ? ? ? H25 ZNB 70 ZNB H26 H26 H 0 1 N N N 17.513 2.461 6.978 ? ? ? H26 ZNB 71 # # 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 ZNB N6N C6N SING N N 1 ZNB BR8 C8N SING N N 2 ZNB N7N C8N DOUB Y N 3 ZNB N7N C5N SING Y N 4 ZNB C8N N9N SING Y N 5 ZNB C6N C5N DOUB Y N 6 ZNB C6N N1N SING Y N 7 ZNB C5N C4N SING Y N 8 ZNB "C2'" "O2'" SING N N 9 ZNB "C2'" "C3'" SING N N 10 ZNB "C2'" "C1'" SING N N 11 ZNB N1N C2N DOUB Y N 12 ZNB N9N C4N SING Y N 13 ZNB N9N "C1'" SING N N 14 ZNB "O3'" "C3'" SING N N 15 ZNB C4N N3N DOUB Y N 16 ZNB "C3'" "C4'" SING N N 17 ZNB C2N N3N SING Y N 18 ZNB "C1'" "O4'" SING N N 19 ZNB "O4'" "C4'" SING N N 20 ZNB "C4'" "C5'" SING N N 21 ZNB "C5'" "N5'" SING N N 22 ZNB N6A C6A SING N N 23 ZNB N53 N52 DOUB N N 24 ZNB "N5'" C83 SING N N 25 ZNB C6A N1A DOUB Y N 26 ZNB C6A C5A SING Y N 27 ZNB N52 N51 DOUB N N 28 ZNB N1A C2A SING Y N 29 ZNB C5A N7A SING Y N 30 ZNB C5A C4A DOUB Y N 31 ZNB N7A C8A DOUB Y N 32 ZNB N51 C5 SING N N 33 ZNB C2A N3A DOUB Y N 34 ZNB C4A N3A SING Y N 35 ZNB C4A N9A SING Y N 36 ZNB C8A S81 SING N N 37 ZNB C8A N9A SING Y N 38 ZNB C83 O83 DOUB N N 39 ZNB C83 C82 SING N N 40 ZNB S81 C82 SING N N 41 ZNB O4 C1 SING N N 42 ZNB O4 C4 SING N N 43 ZNB N9A C1 SING N N 44 ZNB C5 C4 SING N N 45 ZNB C1 C3 SING N N 46 ZNB C4 C2 SING N N 47 ZNB C3 C2 SING N N 48 ZNB C3 O3 SING N N 49 ZNB C2 O2 SING N N 50 ZNB N53 H1 SING N N 51 ZNB C5 H2 SING N N 52 ZNB C5 H3 SING N N 53 ZNB C4 H4 SING N N 54 ZNB C2 H5 SING N N 55 ZNB O2 H6 SING N N 56 ZNB C3 H7 SING N N 57 ZNB O3 H8 SING N N 58 ZNB C1 H9 SING N N 59 ZNB C2A H10 SING N N 60 ZNB N6A H11 SING N N 61 ZNB N6A H12 SING N N 62 ZNB C82 H13 SING N N 63 ZNB C82 H14 SING N N 64 ZNB "N5'" H15 SING N N 65 ZNB "C5'" H16 SING N N 66 ZNB "C5'" H17 SING N N 67 ZNB "C4'" H18 SING N N 68 ZNB "C3'" H19 SING N N 69 ZNB "O3'" H20 SING N N 70 ZNB "C2'" H21 SING N N 71 ZNB "O2'" H22 SING N N 72 ZNB "C1'" H23 SING N N 73 ZNB C2N H24 SING N N 74 ZNB N6N H25 SING N N 75 ZNB N6N H26 SING N N 76 # # 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 ZNB InChI InChI 1.03 "InChI=1S/C22H26BrN14O7S/c23-21-33-9-15(24)28-4-30-17(9)36(21)19-13(41)11(39)6(43-19)1-27-8(38)3-45-22-34-10-16(25)29-5-31-18(10)37(22)20-14(42)12(40)7(44-20)2-32-35-26/h4-7,11-14,19-20,26,39-42H,1-3H2,(H,27,38)(H2,24,28,30)(H2,25,29,31)/t6-,7-,11-,12-,13-,14-,19-,20-/m1/s1" ZNB InChIKey InChI 1.03 ZRLAJWSFRAMZBX-ZOUOOXKVSA-N ZNB SMILES_CANONICAL CACTVS 3.370 "Nc1ncnc2n([C@@H]3O[C@H](CNC(=O)CSc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CN=[N]=N)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O)c(Br)nc12" ZNB SMILES CACTVS 3.370 "Nc1ncnc2n([CH]3O[CH](CNC(=O)CSc4nc5c(N)ncnc5n4[CH]6O[CH](CN=[N]=N)[CH](O)[CH]6O)[CH](O)[CH]3O)c(Br)nc12" ZNB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(c(n2)SCC(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)n4c5c(c(ncn5)N)nc4Br)O)O)[C@H]6[C@@H]([C@@H]([C@H](O6)CN=[N]=N)O)O)N" ZNB SMILES "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(c(n2)SCC(=O)NCC3C(C(C(O3)n4c5c(c(ncn5)N)nc4Br)O)O)C6C(C(C(O6)CN=[N]=N)O)O)N" # _pdbx_chem_comp_identifier.comp_id ZNB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "2-[6-azanyl-9-[(2R,3R,4S,5R)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-[[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]ethanamide" # _pdbx_chem_comp_audit.comp_id ZNB _pdbx_chem_comp_audit.action_type "Create component" _pdbx_chem_comp_audit.date 2012-01-06 _pdbx_chem_comp_audit.processing_site RCSB ##