data_KS4 # _chem_comp.id KS4 _chem_comp.name "1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-26 _chem_comp.pdbx_modified_date 2011-06-04 _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 325.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KS4 _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 3EN5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 KS4 CAI CAI C 0 1 N N N 2.951 -21.297 -29.982 -4.145 -1.908 1.508 CAI KS4 1 KS4 CAH CAH C 0 1 N N N 3.617 -21.131 -28.615 -4.817 -3.054 0.733 CAH KS4 2 KS4 CAJ CAJ C 0 1 N N N 3.301 -22.595 -28.300 -4.024 -2.582 -0.497 CAJ KS4 3 KS4 CAW CAW C 0 1 N N N 2.351 -22.622 -29.505 -3.989 -1.191 0.157 CAW KS4 4 KS4 NAX NAX N 0 1 Y N N 2.706 -23.742 -30.405 -2.706 -0.502 0.002 NAX KS4 5 KS4 NAM NAM N 0 1 Y N N 3.866 -24.056 -30.716 -1.449 -1.115 0.048 NAM KS4 6 KS4 C4 C4 C 0 1 Y N N 1.804 -24.545 -30.967 -2.550 0.835 -0.214 C4 KS4 7 KS4 N3 N3 N 0 1 Y N N 0.460 -24.601 -30.929 -3.389 1.863 -0.346 N3 KS4 8 KS4 C2 C2 C 0 1 Y N N -0.195 -25.530 -31.610 -2.932 3.079 -0.554 C2 KS4 9 KS4 N1 N1 N 0 1 Y N N 0.444 -26.433 -32.341 -1.642 3.351 -0.643 N1 KS4 10 KS4 C6 C6 C 0 1 Y N N 1.788 -26.438 -32.424 -0.728 2.393 -0.525 C6 KS4 11 KS4 NAC NAC N 0 1 N N N 2.377 -27.367 -33.173 0.619 2.684 -0.620 NAC KS4 12 KS4 C5 C5 C 0 1 Y N N 2.516 -25.465 -31.722 -1.167 1.077 -0.302 C5 KS4 13 KS4 CAT CAT C 0 1 Y N N 3.857 -25.113 -31.526 -0.508 -0.217 -0.126 CAT KS4 14 KS4 CAP CAP C 0 1 Y N N 4.965 -25.750 -32.093 0.953 -0.468 -0.143 CAP KS4 15 KS4 CAG CAG C 0 1 Y N N 5.033 -25.886 -33.473 1.815 0.379 0.551 CAG KS4 16 KS4 CAD CAD C 0 1 Y N N 6.020 -26.230 -31.312 1.466 -1.556 -0.849 CAD KS4 17 KS4 CAE CAE C 0 1 Y N N 7.118 -26.857 -31.921 2.826 -1.789 -0.863 CAE KS4 18 KS4 CAR CAR C 0 1 Y N N 7.173 -26.998 -33.318 3.685 -0.944 -0.177 CAR KS4 19 KS4 OAN OAN O 0 1 N N N 8.219 -27.619 -33.972 5.024 -1.178 -0.194 OAN KS4 20 KS4 CAA CAA C 0 1 N N N 9.529 -27.476 -33.392 5.476 -2.312 -0.938 CAA KS4 21 KS4 CAS CAS C 0 1 Y N N 6.115 -26.511 -34.090 3.178 0.141 0.533 CAS KS4 22 KS4 OAO OAO O 0 1 N N N 6.161 -26.646 -35.455 4.021 0.966 1.209 OAO KS4 23 KS4 CAB CAB C 0 1 N N N 4.973 -26.204 -36.155 3.432 2.058 1.917 CAB KS4 24 KS4 HAI HAI H 0 1 N N N 2.244 -20.513 -30.289 -4.814 -1.397 2.200 HAI KS4 25 KS4 HAIA HAIA H 0 0 N N N 3.548 -21.253 -30.905 -3.196 -2.188 1.965 HAIA KS4 26 KS4 HAH HAH H 0 1 N N N 4.678 -20.841 -28.612 -4.530 -4.045 1.084 HAH KS4 27 KS4 HAHA HAHA H 0 0 N N N 3.295 -20.332 -27.931 -5.896 -2.936 0.629 HAHA KS4 28 KS4 HAJ HAJ H 0 1 N N N 4.144 -23.301 -28.314 -3.042 -3.047 -0.588 HAJ KS4 29 KS4 HAJA HAJA H 0 0 N N N 2.949 -22.891 -27.301 -4.596 -2.615 -1.424 HAJA KS4 30 KS4 HAW HAW H 0 1 N N N 1.263 -22.732 -29.388 -4.841 -0.564 -0.105 HAW KS4 31 KS4 H2 H2 H 0 1 N N N -1.274 -25.552 -31.569 -3.640 3.887 -0.656 H2 KS4 32 KS4 HNAC HNAC H 0 0 N N N 2.525 -27.008 -34.095 0.924 3.600 -0.533 HNAC KS4 33 KS4 HNAA HNAA H 0 0 N N N 3.257 -27.614 -32.767 1.259 1.971 -0.774 HNAA KS4 34 KS4 HAG HAG H 0 1 N N N 4.229 -25.499 -34.082 1.420 1.220 1.102 HAG KS4 35 KS4 HAD HAD H 0 1 N N N 5.990 -26.118 -30.238 0.799 -2.215 -1.383 HAD KS4 36 KS4 HAE HAE H 0 1 N N N 7.926 -27.234 -31.312 3.222 -2.632 -1.410 HAE KS4 37 KS4 HAA HAA H 0 1 N N N 10.283 -27.440 -34.192 5.185 -2.200 -1.983 HAA KS4 38 KS4 HAAA HAAA H 0 0 N N N 9.571 -26.546 -32.806 6.561 -2.383 -0.869 HAAA KS4 39 KS4 HAAB HAAB H 0 0 N N N 9.734 -28.334 -32.734 5.025 -3.217 -0.530 HAAB KS4 40 KS4 HAB HAB H 0 1 N N N 4.145 -26.092 -35.439 2.896 2.698 1.216 HAB KS4 41 KS4 HABA HABA H 0 0 N N N 5.172 -25.237 -36.640 2.737 1.675 2.664 HABA KS4 42 KS4 HABB HABB H 0 0 N N N 4.699 -26.948 -36.918 4.214 2.635 2.411 HABB KS4 43 # 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 KS4 CAI CAH SING N N 1 KS4 CAI CAW SING N N 2 KS4 CAH CAJ SING N N 3 KS4 CAJ CAW SING N N 4 KS4 CAW NAX SING N N 5 KS4 NAX NAM SING Y N 6 KS4 NAX C4 SING Y N 7 KS4 NAM CAT DOUB Y N 8 KS4 C4 N3 DOUB Y N 9 KS4 C4 C5 SING Y N 10 KS4 N3 C2 SING Y N 11 KS4 C2 N1 DOUB Y N 12 KS4 N1 C6 SING Y N 13 KS4 C6 NAC SING N N 14 KS4 C6 C5 DOUB Y N 15 KS4 C5 CAT SING Y N 16 KS4 CAT CAP SING Y N 17 KS4 CAP CAG DOUB Y N 18 KS4 CAP CAD SING Y N 19 KS4 CAG CAS SING Y N 20 KS4 CAD CAE DOUB Y N 21 KS4 CAE CAR SING Y N 22 KS4 CAR OAN SING N N 23 KS4 CAR CAS DOUB Y N 24 KS4 OAN CAA SING N N 25 KS4 CAS OAO SING N N 26 KS4 OAO CAB SING N N 27 KS4 CAI HAI SING N N 28 KS4 CAI HAIA SING N N 29 KS4 CAH HAH SING N N 30 KS4 CAH HAHA SING N N 31 KS4 CAJ HAJ SING N N 32 KS4 CAJ HAJA SING N N 33 KS4 CAW HAW SING N N 34 KS4 C2 H2 SING N N 35 KS4 NAC HNAC SING N N 36 KS4 NAC HNAA SING N N 37 KS4 CAG HAG SING N N 38 KS4 CAD HAD SING N N 39 KS4 CAE HAE SING N N 40 KS4 CAA HAA SING N N 41 KS4 CAA HAAA SING N N 42 KS4 CAA HAAB SING N N 43 KS4 CAB HAB SING N N 44 KS4 CAB HABA SING N N 45 KS4 CAB HABB SING N N 46 # 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 KS4 SMILES ACDLabs 10.04 "n1c(c2c(nc1)n(nc2c3ccc(OC)c(OC)c3)C4CCC4)N" KS4 SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1OC)c2nn(C3CCC3)c4ncnc(N)c24" KS4 SMILES CACTVS 3.341 "COc1ccc(cc1OC)c2nn(C3CCC3)c4ncnc(N)c24" KS4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1OC)c2c3c(ncnc3n(n2)C4CCC4)N" KS4 SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1OC)c2c3c(ncnc3n(n2)C4CCC4)N" KS4 InChI InChI 1.03 "InChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)" KS4 InChIKey InChI 1.03 ITOYZJGFTNTKKR-UHFFFAOYSA-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 KS4 "SYSTEMATIC NAME" ACDLabs 10.04 "1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" KS4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[4,5-e]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 KS4 "Create component" 2008-09-26 RCSB KS4 "Modify aromatic_flag" 2011-06-04 RCSB KS4 "Modify descriptor" 2011-06-04 RCSB #