data_DXK # _chem_comp.id DXK _chem_comp.name "1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-05 _chem_comp.pdbx_modified_date 2018-08-03 _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 226.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DXK _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 6FNH _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 DXK CAC C1 C 0 1 Y N N 87.002 135.116 72.767 -2.878 1.069 -0.001 CAC DXK 1 DXK CAE C2 C 0 1 Y N N 88.082 135.138 73.650 -4.233 0.784 -0.001 CAE DXK 2 DXK CAF C3 C 0 1 Y N N 88.467 136.336 74.233 -4.647 -0.535 0.001 CAF DXK 3 DXK NAD N1 N 0 1 Y N N 87.769 137.518 73.936 -3.773 -1.523 0.003 NAD DXK 4 DXK CAB C4 C 0 1 Y N N 86.680 137.490 73.034 -2.474 -1.302 0.004 CAB DXK 5 DXK CAA C5 C 0 1 Y N N 86.294 136.278 72.469 -1.976 0.000 -0.004 CAA DXK 6 DXK C2 C6 C 0 1 Y N N 85.223 136.215 71.574 -0.515 0.248 -0.004 C2 DXK 7 DXK N1 N2 N 0 1 Y N N 85.034 135.076 70.891 -0.078 1.504 -0.001 N1 DXK 8 DXK N3 N3 N 0 1 Y N N 84.404 137.267 71.379 0.307 -0.789 -0.002 N3 DXK 9 DXK C4 C7 C 0 1 Y N N 83.385 137.174 70.503 1.625 -0.609 -0.002 C4 DXK 10 DXK NAM N4 N 0 1 Y N N 82.448 138.060 70.131 2.705 -1.443 0.001 NAM DXK 11 DXK CAQ C8 C 0 1 N N N 82.352 139.423 70.699 2.658 -2.907 0.002 CAQ DXK 12 DXK NAN N5 N 0 1 Y N N 81.677 137.519 69.230 3.865 -0.658 0.001 NAN DXK 13 DXK CAO C9 C 0 1 Y N N 82.105 136.257 69.036 3.542 0.604 -0.002 CAO DXK 14 DXK C5 C10 C 0 1 Y N N 83.188 136.047 69.813 2.134 0.706 -0.003 C5 DXK 15 DXK C6 C11 C 0 1 Y N N 84.016 135.001 70.016 1.220 1.778 0.000 C6 DXK 16 DXK NAP N6 N 0 1 N N N 83.812 133.866 69.336 1.665 3.086 0.006 NAP DXK 17 DXK H1 H1 H 0 1 N N N 86.710 134.183 72.307 -2.527 2.090 -0.002 H1 DXK 18 DXK H2 H2 H 0 1 N N N 88.615 134.227 73.878 -4.958 1.584 -0.002 H2 DXK 19 DXK H3 H3 H 0 1 N N N 89.304 136.360 74.915 -5.703 -0.761 0.001 H3 DXK 20 DXK H4 H4 H 0 1 N N N 86.153 138.400 72.786 -1.789 -2.137 0.006 H4 DXK 21 DXK H5 H5 H 0 1 N N N 81.503 139.952 70.242 2.648 -3.271 -1.025 H5 DXK 22 DXK H6 H6 H 0 1 N N N 82.200 139.357 71.786 3.536 -3.298 0.517 H6 DXK 23 DXK H7 H7 H 0 1 N N N 83.282 139.973 70.491 1.757 -3.241 0.515 H7 DXK 24 DXK H8 H8 H 0 1 N N N 81.657 135.534 68.370 4.234 1.433 -0.002 H8 DXK 25 DXK H9 H9 H 0 1 N N N 84.500 133.190 69.600 2.617 3.274 0.008 H9 DXK 26 DXK H10 H10 H 0 1 N N N 82.900 133.512 69.544 1.026 3.816 0.008 H10 DXK 27 # 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 DXK CAO NAN DOUB Y N 1 DXK CAO C5 SING Y N 2 DXK NAN NAM SING Y N 3 DXK NAP C6 SING N N 4 DXK C5 C6 DOUB Y N 5 DXK C5 C4 SING Y N 6 DXK C6 N1 SING Y N 7 DXK NAM C4 SING Y N 8 DXK NAM CAQ SING N N 9 DXK C4 N3 DOUB Y N 10 DXK N1 C2 DOUB Y N 11 DXK N3 C2 SING Y N 12 DXK C2 CAA SING N N 13 DXK CAA CAC DOUB Y N 14 DXK CAA CAB SING Y N 15 DXK CAC CAE SING Y N 16 DXK CAB NAD DOUB Y N 17 DXK CAE CAF DOUB Y N 18 DXK NAD CAF SING Y N 19 DXK CAC H1 SING N N 20 DXK CAE H2 SING N N 21 DXK CAF H3 SING N N 22 DXK CAB H4 SING N N 23 DXK CAQ H5 SING N N 24 DXK CAQ H6 SING N N 25 DXK CAQ H7 SING N N 26 DXK CAO H8 SING N N 27 DXK NAP H9 SING N N 28 DXK NAP H10 SING N N 29 # 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 DXK InChI InChI 1.03 "InChI=1S/C11H10N6/c1-17-11-8(6-14-17)9(12)15-10(16-11)7-3-2-4-13-5-7/h2-6H,1H3,(H2,12,15,16)" DXK InChIKey InChI 1.03 RWOFPWSZGRSDPB-UHFFFAOYSA-N DXK SMILES_CANONICAL CACTVS 3.385 "Cn1ncc2c(N)nc(nc12)c3cccnc3" DXK SMILES CACTVS 3.385 "Cn1ncc2c(N)nc(nc12)c3cccnc3" DXK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c2c(cn1)c(nc(n2)c3cccnc3)N" DXK SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c2c(cn1)c(nc(n2)c3cccnc3)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 DXK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-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 DXK "Create component" 2018-02-05 EBI DXK "Initial release" 2018-08-08 RCSB #