data_KB5 # _chem_comp.id KB5 _chem_comp.name "6-azanyl-9~{H}-purine-8-thiol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H5 N5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-09 _chem_comp.pdbx_modified_date 2020-04-10 _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 167.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KB5 _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 6RNM _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 KB5 C4 C1 C 0 1 Y N N 89.092 69.455 57.111 0.494 0.383 0.009 C4 KB5 1 KB5 N3 N1 N 0 1 Y N N 91.088 68.701 56.427 -1.022 -1.242 0.019 N3 KB5 2 KB5 C2 C2 C 0 1 Y N N 89.973 68.314 57.132 0.334 -1.012 0.007 C2 KB5 3 KB5 N1 N2 N 0 1 Y N N 87.617 68.155 58.474 2.819 0.050 -0.012 N1 KB5 4 KB5 S S1 S 0 1 N N N 91.967 70.888 55.115 -3.389 0.224 0.028 S KB5 5 KB5 C3 C3 C 0 1 Y N N 90.846 70.036 56.032 -1.645 -0.024 0.019 C3 KB5 6 KB5 N4 N3 N 0 1 Y N N 89.670 70.518 56.420 -0.747 0.932 0.016 N4 KB5 7 KB5 C C4 C 0 1 Y N N 87.882 69.336 57.794 1.799 0.902 -0.001 C KB5 8 KB5 N N4 N 0 1 N N N 86.945 70.353 57.776 2.018 2.270 -0.000 N KB5 9 KB5 N2 N5 N 0 1 Y N N 89.735 67.124 57.758 1.414 -1.785 -0.005 N2 KB5 10 KB5 C1 C5 C 0 1 Y N N 88.556 67.147 58.410 2.620 -1.255 -0.015 C1 KB5 11 KB5 H1 H1 H 0 1 N N N 91.901 68.152 56.234 -1.457 -2.109 0.020 H1 KB5 12 KB5 H3 H3 H 0 1 N N N 86.139 70.074 58.299 1.265 2.882 0.008 H3 KB5 13 KB5 H4 H4 H 0 1 N N N 87.339 71.176 58.185 2.924 2.616 -0.008 H4 KB5 14 KB5 H5 H5 H 0 1 N N N 88.312 66.250 58.960 3.477 -1.912 -0.025 H5 KB5 15 KB5 H6 H6 H 0 1 N N N 91.365 72.027 54.942 -3.638 0.261 -1.359 H6 KB5 16 # # 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 KB5 S C3 SING N N 1 KB5 C3 N4 DOUB Y N 2 KB5 C3 N3 SING Y N 3 KB5 N4 C4 SING Y N 4 KB5 N3 C2 SING Y N 5 KB5 C4 C2 DOUB Y N 6 KB5 C4 C SING Y N 7 KB5 C2 N2 SING Y N 8 KB5 N2 C1 DOUB Y N 9 KB5 N C SING N N 10 KB5 C N1 DOUB Y N 11 KB5 C1 N1 SING Y N 12 KB5 N3 H1 SING N N 13 KB5 N H3 SING N N 14 KB5 N H4 SING N N 15 KB5 C1 H5 SING N N 16 KB5 S H6 SING N N 17 # # 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 KB5 InChI InChI 1.03 "InChI=1S/C5H5N5S/c6-3-2-4(8-1-7-3)10-5(11)9-2/h1H,(H4,6,7,8,9,10,11)" KB5 InChIKey InChI 1.03 BHVOFCPOXNYVCE-UHFFFAOYSA-N KB5 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2[nH]c(S)nc12" KB5 SMILES CACTVS 3.385 "Nc1ncnc2[nH]c(S)nc12" KB5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)[nH]c(n2)S)N" KB5 SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)[nH]c(n2)S)N" # _pdbx_chem_comp_identifier.comp_id KB5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "6-azanyl-9~{H}-purine-8-thiol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KB5 "Create component" 2019-05-09 EBI KB5 "Initial release" 2020-04-15 RCSB ##