data_6RE # _chem_comp.id 6RE _chem_comp.name "[[2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethylamino]-azanyl-methylidene]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2016-06-02 _chem_comp.pdbx_modified_date 2016-11-04 _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 323.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6RE _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 5K8V _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 6RE N1 N1 N 0 1 Y N N 51.034 42.150 126.319 -5.463 0.622 0.447 N1 6RE 1 6RE C2 C1 C 0 1 Y N N 50.843 42.055 127.639 -4.920 -0.495 0.894 C2 6RE 2 6RE N3 N2 N 0 1 Y N N 50.623 40.964 128.378 -3.627 -0.733 0.817 N3 6RE 3 6RE C4 C2 C 0 1 Y N N 50.604 39.865 127.616 -2.805 0.161 0.277 C4 6RE 4 6RE C5 C3 C 0 1 Y N N 50.789 39.804 126.244 -3.334 1.366 -0.213 C5 6RE 5 6RE C6 C4 C 0 1 Y N N 51.015 41.022 125.577 -4.720 1.574 -0.109 C6 6RE 6 6RE N6 N3 N 0 1 N N N 51.214 41.124 124.260 -5.298 2.742 -0.575 N6 6RE 7 6RE N7 N4 N 0 1 Y N N 50.706 38.495 125.795 -2.297 2.087 -0.703 N7 6RE 8 6RE C8 C5 C 0 1 Y N N 50.476 37.806 126.887 -1.192 1.417 -0.549 C8 6RE 9 6RE N9 N5 N 0 1 Y N N 50.399 38.568 128.023 -1.453 0.221 0.052 N9 6RE 10 6RE "C1'" C6 C 0 1 N N R 50.139 38.102 129.381 -0.470 -0.809 0.394 "C1'" 6RE 11 6RE "C2'" C7 C 0 1 N N R 48.861 37.275 129.535 -0.384 -1.876 -0.728 "C2'" 6RE 12 6RE "O2'" O1 O 0 1 N N N 47.734 38.107 129.789 -1.370 -2.893 -0.540 "O2'" 6RE 13 6RE "C3'" C8 C 0 1 N N S 49.229 36.413 130.740 1.041 -2.444 -0.527 "C3'" 6RE 14 6RE "O3'" O2 O 0 1 N N N 49.066 37.107 131.972 0.995 -3.655 0.231 "O3'" 6RE 15 6RE "C4'" C9 C 0 1 N N R 50.695 36.100 130.468 1.779 -1.343 0.260 "C4'" 6RE 16 6RE "O4'" O3 O 0 1 N N N 51.209 37.263 129.780 0.861 -0.251 0.430 "O4'" 6RE 17 6RE "C5'" C10 C 0 1 N N N 50.959 34.902 129.582 3.007 -0.877 -0.524 "C5'" 6RE 18 6RE "C6'" C11 C 0 1 N N N 51.337 33.690 130.408 3.801 0.123 0.318 "C6'" 6RE 19 6RE "N7'" N6 N 0 1 N N N 51.498 32.496 129.586 4.977 0.570 -0.433 "N7'" 6RE 20 6RE "C8'" C12 C 0 1 N N N 52.635 31.860 129.340 5.842 1.472 0.123 "C8'" 6RE 21 6RE "N9'" N7 N 1 1 N N N 52.641 30.796 128.558 6.911 1.878 -0.560 "N9'" 6RE 22 6RE N10 N8 N 0 1 N N N 53.770 32.289 129.866 5.614 1.945 1.347 N10 6RE 23 6RE H2 H1 H 0 1 N N N 50.870 42.988 128.182 -5.560 -1.243 1.339 H2 6RE 24 6RE HN6 H2 H 0 1 N N N 51.355 42.084 124.017 -4.746 3.429 -0.979 HN6 6RE 25 6RE HN6A H3 H 0 0 N N N 52.022 40.593 124.003 -6.256 2.873 -0.497 HN6A 6RE 26 6RE H8 H4 H 0 1 N N N 50.358 36.733 126.890 -0.213 1.758 -0.851 H8 6RE 27 6RE "H1'" H5 H 0 1 N N N 50.073 38.969 130.055 -0.720 -1.275 1.348 "H1'" 6RE 28 6RE "H2'" H6 H 0 1 N N N 48.709 36.643 128.648 -0.486 -1.415 -1.710 "H2'" 6RE 29 6RE "HO2'" H7 H 0 0 N N N 46.957 37.569 129.880 -1.356 -3.583 -1.217 "HO2'" 6RE 30 6RE "H3'" H8 H 0 1 N N N 48.641 35.484 130.725 1.523 -2.615 -1.490 "H3'" 6RE 31 6RE "HO3'" H9 H 0 0 N N N 49.305 36.535 132.692 0.492 -4.364 -0.192 "HO3'" 6RE 32 6RE "H4'" H10 H 0 1 N N N 51.218 35.964 131.426 2.085 -1.725 1.234 "H4'" 6RE 33 6RE "H5'" H11 H 0 1 N N N 51.783 35.139 128.893 3.637 -1.736 -0.757 "H5'" 6RE 34 6RE "H5'A" H12 H 0 0 N N N 50.051 34.675 129.004 2.688 -0.400 -1.450 "H5'A" 6RE 35 6RE "H6'A" H13 H 0 0 N N N 52.286 33.895 130.926 3.171 0.982 0.551 "H6'A" 6RE 36 6RE "H6'" H14 H 0 1 N N N 50.547 33.506 131.150 4.121 -0.354 1.244 "H6'" 6RE 37 6RE "HN7'" H15 H 0 0 N N N 50.671 32.121 129.168 5.143 0.225 -1.325 "HN7'" 6RE 38 6RE "HN9'" H16 H 0 0 N N N 53.500 30.321 128.367 7.077 1.533 -1.452 "HN9'" 6RE 39 6RE HN9A H17 H 0 0 N N N 53.774 33.098 130.454 4.836 1.650 1.844 HN9A 6RE 40 6RE HN9B H18 H 0 0 N N N 54.624 31.804 129.676 6.227 2.585 1.741 HN9+ 6RE 41 6RE HN9C H19 H 0 0 N N N 51.787 30.466 128.157 7.524 2.518 -0.166 H1 6RE 42 # 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 6RE N6 C6 SING N N 1 6RE C6 C5 DOUB Y N 2 6RE C6 N1 SING Y N 3 6RE N7 C5 SING Y N 4 6RE N7 C8 DOUB Y N 5 6RE C5 C4 SING Y N 6 6RE N1 C2 DOUB Y N 7 6RE C8 N9 SING Y N 8 6RE C4 N9 SING Y N 9 6RE C4 N3 DOUB Y N 10 6RE C2 N3 SING Y N 11 6RE N9 "C1'" SING N N 12 6RE "N9'" "C8'" DOUB N N 13 6RE "C8'" "N7'" SING N N 14 6RE "C8'" N10 SING N N 15 6RE "C1'" "C2'" SING N N 16 6RE "C1'" "O4'" SING N N 17 6RE "C2'" "O2'" SING N N 18 6RE "C2'" "C3'" SING N N 19 6RE "C5'" "C6'" SING N N 20 6RE "C5'" "C4'" SING N N 21 6RE "N7'" "C6'" SING N N 22 6RE "O4'" "C4'" SING N N 23 6RE "C4'" "C3'" SING N N 24 6RE "C3'" "O3'" SING N N 25 6RE C2 H2 SING N N 26 6RE N6 HN6 SING N N 27 6RE N6 HN6A SING N N 28 6RE C8 H8 SING N N 29 6RE "C1'" "H1'" SING N N 30 6RE "C2'" "H2'" SING N N 31 6RE "O2'" "HO2'" SING N N 32 6RE "C3'" "H3'" SING N N 33 6RE "O3'" "HO3'" SING N N 34 6RE "C4'" "H4'" SING N N 35 6RE "C5'" "H5'" SING N N 36 6RE "C5'" "H5'A" SING N N 37 6RE "C6'" "H6'A" SING N N 38 6RE "C6'" "H6'" SING N N 39 6RE "N7'" "HN7'" SING N N 40 6RE "N9'" "HN9'" SING N N 41 6RE N10 HN9A SING N N 42 6RE N10 HN9B SING N N 43 6RE "N9'" HN9C SING N N 44 # 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 6RE InChI InChI 1.03 "InChI=1S/C12H18N8O3/c13-9-6-10(18-3-17-9)20(4-19-6)11-8(22)7(21)5(23-11)1-2-16-12(14)15/h3-5,7-8,11,21-22H,1-2H2,(H2,13,17,18)(H4,14,15,16)/p+1/t5-,7-,8-,11-/m1/s1" 6RE InChIKey InChI 1.03 OIGRVZYOOMUALG-IOSLPCCCSA-O 6RE SMILES_CANONICAL CACTVS 3.385 "NC(=[NH2+])NCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" 6RE SMILES CACTVS 3.385 "NC(=[NH2+])NCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" 6RE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CCNC(=[NH2+])N)O)O)N" 6RE SMILES "OpenEye OEToolkits" 2.0.5 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCNC(=[NH2+])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 6RE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[[2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethylamino]-azanyl-methylidene]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 6RE "Create component" 2016-06-02 EBI 6RE "Initial release" 2016-11-09 RCSB #