data_KBN # _chem_comp.id KBN _chem_comp.name "2-(trifluoromethyl)-9~{H}-purine-6-thiol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H3 F3 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-10 _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 220.175 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KBN _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 6RNR _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 KBN N12 N1 N 0 1 Y N N -23.052 4.197 22.059 -1.848 -2.411 -0.009 N12 KBN 1 KBN C13 C1 C 0 1 Y N N -23.386 2.947 21.438 -0.947 -1.376 -0.002 C13 KBN 2 KBN F01 F1 F 0 1 N N N -26.009 -0.469 19.606 2.930 0.308 -1.274 F01 KBN 3 KBN C02 C2 C 0 1 N N N -26.109 0.326 20.669 2.480 -0.061 -0.001 C02 KBN 4 KBN F03 F2 F 0 1 N N N -26.371 -0.381 21.776 2.990 -1.321 0.327 F03 KBN 5 KBN F04 F3 F 0 1 N N N -27.073 1.221 20.449 2.917 0.879 0.938 F04 KBN 6 KBN C05 C3 C 0 1 Y N N -24.795 1.031 20.747 0.974 -0.112 0.003 C05 KBN 7 KBN N06 N2 N 0 1 Y N N -23.623 0.429 20.087 0.299 1.023 0.015 N06 KBN 8 KBN C07 C4 C 0 1 Y N N -22.326 1.066 20.109 -1.031 1.034 0.019 C07 KBN 9 KBN S08 S1 S 0 1 N N N -21.021 0.335 19.332 -1.920 2.555 0.034 S08 KBN 10 KBN C09 C5 C 0 1 Y N N -22.224 2.365 20.830 -1.710 -0.197 0.010 C09 KBN 11 KBN N10 N3 N 0 1 Y N N -21.149 3.295 21.043 -3.013 -0.565 0.011 N10 KBN 12 KBN C11 C6 C 0 1 Y N N -21.650 4.418 21.813 -3.097 -1.864 -0.005 C11 KBN 13 KBN N14 N4 N 0 1 Y N N -24.687 2.309 21.427 0.380 -1.287 -0.005 N14 KBN 14 KBN H1 H1 H 0 1 N N N -23.672 4.798 22.564 -1.635 -3.357 -0.018 H1 KBN 15 KBN H4 H4 H 0 1 N N N -21.074 5.269 22.143 -4.019 -2.426 -0.009 H4 KBN 16 KBN H2 H2 H 0 1 N N N -21.563 -0.744 18.850 -2.047 2.778 -1.352 H2 KBN 17 # # 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 KBN S08 C07 SING N N 1 KBN F01 C02 SING N N 2 KBN N06 C07 DOUB Y N 3 KBN N06 C05 SING Y N 4 KBN C07 C09 SING Y N 5 KBN F04 C02 SING N N 6 KBN C02 C05 SING N N 7 KBN C02 F03 SING N N 8 KBN C05 N14 DOUB Y N 9 KBN C09 N10 SING Y N 10 KBN C09 C13 DOUB Y N 11 KBN N10 C11 DOUB Y N 12 KBN N14 C13 SING Y N 13 KBN C13 N12 SING Y N 14 KBN C11 N12 SING Y N 15 KBN N12 H1 SING N N 16 KBN C11 H4 SING N N 17 KBN S08 H2 SING N N 18 # # 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 KBN InChI InChI 1.03 "InChI=1S/C6H3F3N4S/c7-6(8,9)5-12-3-2(4(14)13-5)10-1-11-3/h1H,(H2,10,11,12,13,14)" KBN InChIKey InChI 1.03 NVRHELPZQYUXMX-UHFFFAOYSA-N KBN SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1nc(S)c2nc[nH]c2n1" KBN SMILES CACTVS 3.385 "FC(F)(F)c1nc(S)c2nc[nH]c2n1" KBN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1[nH]c2c(n1)c(nc(n2)C(F)(F)F)S" KBN SMILES "OpenEye OEToolkits" 2.0.7 "c1[nH]c2c(n1)c(nc(n2)C(F)(F)F)S" # _pdbx_chem_comp_identifier.comp_id KBN _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 "2-(trifluoromethyl)-9~{H}-purine-6-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 KBN "Create component" 2019-05-10 EBI KBN "Initial release" 2020-04-15 RCSB ##