data_GO8 # _chem_comp.id GO8 _chem_comp.name "8-propan-2-ylsulfanyl-7~{H}-purin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-29 _chem_comp.pdbx_modified_date 2019-02-22 _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 209.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GO8 _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 6HRX _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 GO8 C4 C1 C 0 1 N N N -26.128 -16.386 12.262 4.734 -0.178 -0.386 C4 GO8 1 GO8 C5 C2 C 0 1 Y N N -21.388 -16.207 12.657 -1.522 0.446 0.006 C5 GO8 2 GO8 C6 C3 C 0 1 Y N N -20.863 -14.934 12.614 -1.008 -0.854 -0.133 C6 GO8 3 GO8 C7 C4 C 0 1 Y N N -18.721 -15.813 13.122 -3.162 -1.671 -0.138 C7 GO8 4 GO8 C8 C5 C 0 1 Y N N -20.538 -17.270 12.921 -2.904 0.615 0.068 C8 GO8 5 GO8 N1 N1 N 0 1 Y N N -22.718 -16.119 12.417 -0.428 1.293 0.054 N1 GO8 6 GO8 N2 N2 N 0 1 Y N N -19.530 -14.771 12.840 -1.865 -1.879 -0.201 N2 GO8 7 GO8 C3 C6 C 0 1 N N N -27.080 -14.647 10.790 3.002 -1.326 1.002 C3 GO8 8 GO8 N3 N3 N 0 1 Y N N -19.217 -17.045 13.163 -3.681 -0.464 -0.007 N3 GO8 9 GO8 C1 C7 C 0 1 Y N N -23.024 -14.819 12.238 0.685 0.512 -0.060 C1 GO8 10 GO8 S1 S1 S 0 1 N N N -24.610 -14.152 11.914 2.344 1.105 -0.058 S1 GO8 11 GO8 C2 C8 C 0 1 N N N -25.776 -15.316 11.235 3.237 -0.459 -0.237 C2 GO8 12 GO8 N4 N4 N 0 1 N N N -21.059 -18.511 12.960 -3.457 1.879 0.206 N4 GO8 13 GO8 N5 N5 N 0 1 Y N N -21.889 -14.111 12.348 0.333 -0.749 -0.168 N5 GO8 14 GO8 H1 H1 H 0 1 N N N -25.209 -16.886 12.601 5.272 -1.120 -0.493 H1 GO8 15 GO8 H2 H2 H 0 1 N N N -26.630 -15.918 13.122 4.902 0.440 -1.268 H2 GO8 16 GO8 H3 H3 H 0 1 N N N -26.800 -17.127 11.804 5.095 0.347 0.499 H3 GO8 17 GO8 H4 H4 H 0 1 N N N -17.671 -15.646 13.314 -3.828 -2.519 -0.195 H4 GO8 18 GO8 H5 H5 H 0 1 N N N -23.360 -16.885 12.379 -0.449 2.258 0.150 H5 GO8 19 GO8 H6 H6 H 0 1 N N N -27.761 -15.407 10.380 3.363 -0.800 1.887 H6 GO8 20 GO8 H7 H7 H 0 1 N N N -27.554 -14.157 11.653 1.936 -1.526 1.108 H7 GO8 21 GO8 H8 H8 H 0 1 N N N -26.861 -13.896 10.017 3.540 -2.267 0.894 H8 GO8 22 GO8 H9 H9 H 0 1 N N N -25.287 -15.783 10.367 2.877 -0.984 -1.121 H9 GO8 23 GO8 H10 H10 H 0 1 N N N -20.339 -19.168 13.183 -2.881 2.657 0.261 H10 GO8 24 GO8 H11 H11 H 0 1 N N N -21.774 -18.550 13.658 -4.420 1.984 0.249 H11 GO8 25 # # 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 GO8 C3 C2 SING N N 1 GO8 C2 S1 SING N N 2 GO8 C2 C4 SING N N 3 GO8 S1 C1 SING N N 4 GO8 C1 N5 DOUB Y N 5 GO8 C1 N1 SING Y N 6 GO8 N5 C6 SING Y N 7 GO8 N1 C5 SING Y N 8 GO8 C6 C5 DOUB Y N 9 GO8 C6 N2 SING Y N 10 GO8 C5 C8 SING Y N 11 GO8 N2 C7 DOUB Y N 12 GO8 C8 N4 SING N N 13 GO8 C8 N3 DOUB Y N 14 GO8 C7 N3 SING Y N 15 GO8 C4 H1 SING N N 16 GO8 C4 H2 SING N N 17 GO8 C4 H3 SING N N 18 GO8 C7 H4 SING N N 19 GO8 N1 H5 SING N N 20 GO8 C3 H6 SING N N 21 GO8 C3 H7 SING N N 22 GO8 C3 H8 SING N N 23 GO8 C2 H9 SING N N 24 GO8 N4 H10 SING N N 25 GO8 N4 H11 SING N N 26 # # 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 GO8 InChI InChI 1.03 "InChI=1S/C8H11N5S/c1-4(2)14-8-12-5-6(9)10-3-11-7(5)13-8/h3-4H,1-2H3,(H3,9,10,11,12,13)" GO8 InChIKey InChI 1.03 BIJOQOVJTJOJCF-UHFFFAOYSA-N GO8 SMILES_CANONICAL CACTVS 3.385 "CC(C)Sc1[nH]c2c(N)ncnc2n1" GO8 SMILES CACTVS 3.385 "CC(C)Sc1[nH]c2c(N)ncnc2n1" GO8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Sc1[nH]c2c(ncnc2n1)N" GO8 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Sc1[nH]c2c(ncnc2n1)N" # _pdbx_chem_comp_identifier.comp_id GO8 _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 "8-propan-2-ylsulfanyl-7~{H}-purin-6-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GO8 "Create component" 2018-09-29 EBI GO8 "Initial release" 2019-02-27 RCSB ##