data_KS1 # _chem_comp.id KS1 _chem_comp.name "1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N7" _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 319.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KS1 _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 3EN4 _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 KS1 CAI CAI C 0 1 N N N 3.300 -41.267 30.041 -3.809 -1.443 1.398 CAI KS1 1 KS1 CAG CAG C 0 1 N N N 3.582 -41.868 28.664 -4.704 -2.640 1.031 CAG KS1 2 KS1 CAH CAH C 0 1 N N N 3.696 -40.629 27.785 -5.048 -2.491 -0.465 CAH KS1 3 KS1 CAJ CAJ C 0 1 N N N 2.536 -39.757 28.271 -3.901 -1.618 -1.033 CAJ KS1 4 KS1 CAW CAW C 0 1 N N N 2.296 -40.145 29.744 -3.641 -0.608 0.111 CAW KS1 5 KS1 NAX NAX N 0 1 Y N N 2.569 -38.973 30.595 -2.280 -0.072 0.022 NAX KS1 6 KS1 NAN NAN N 0 1 Y N N 3.707 -38.617 30.933 -1.111 -0.839 -0.020 NAN KS1 7 KS1 C4 C4 C 0 1 Y N N 1.622 -38.174 31.090 -1.958 1.251 -0.038 C4 KS1 8 KS1 N3 N3 N 0 1 Y N N 0.283 -38.153 31.002 -2.659 2.384 -0.038 N3 KS1 9 KS1 C2 C2 C 0 1 Y N N -0.427 -37.212 31.612 -2.053 3.549 -0.108 C2 KS1 10 KS1 N1 N1 N 0 1 Y N N 0.173 -36.262 32.318 -0.739 3.666 -0.181 N1 KS1 11 KS1 C6 C6 C 0 1 Y N N 1.509 -36.223 32.455 0.047 2.593 -0.187 C6 KS1 12 KS1 NAA NAA N 0 1 N N N 2.056 -35.256 33.178 1.420 2.723 -0.263 NAA KS1 13 KS1 C5 C5 C 0 1 Y N N 2.281 -37.205 31.831 -0.554 1.326 -0.114 C5 KS1 14 KS1 CAR CAR C 0 1 Y N N 3.633 -37.536 31.703 -0.064 -0.052 -0.099 CAR KS1 15 KS1 CAP CAP C 0 1 Y N N 4.721 -36.874 32.252 1.354 -0.480 -0.164 CAP KS1 16 KS1 CAF CAF C 0 1 Y N N 4.939 -36.823 33.628 2.321 0.160 0.608 CAF KS1 17 KS1 CAS CAS C 0 1 Y N N 6.078 -36.154 34.075 3.640 -0.285 0.506 CAS KS1 18 KS1 CAD CAD C 0 1 Y N N 6.570 -35.905 35.286 4.903 0.113 1.131 CAD KS1 19 KS1 CAB CAB C 0 1 Y N N 7.705 -35.206 35.144 5.854 -0.693 0.634 CAB KS1 20 KS1 NAO NAO N 0 1 Y N N 7.942 -34.997 33.844 5.301 -1.573 -0.257 NAO KS1 21 KS1 CAT CAT C 0 1 Y N N 6.956 -35.572 33.157 3.948 -1.352 -0.360 CAT KS1 22 KS1 NAM NAM N 0 1 Y N N 6.716 -35.656 31.840 2.989 -1.928 -1.074 NAM KS1 23 KS1 CAE CAE C 0 1 Y N N 5.644 -36.287 31.384 1.737 -1.536 -0.997 CAE KS1 24 KS1 HAI HAI H 0 1 N N N 2.878 -42.015 30.728 -4.287 -0.843 2.172 HAI KS1 25 KS1 HAIA HAIA H 0 0 N N N 4.210 -40.903 30.541 -2.837 -1.795 1.744 HAIA KS1 26 KS1 HAG HAG H 0 1 N N N 4.507 -42.463 28.657 -4.166 -3.573 1.200 HAG KS1 27 KS1 HAGA HAGA H 0 0 N N N 2.807 -42.573 28.328 -5.616 -2.621 1.628 HAGA KS1 28 KS1 HAH HAH H 0 1 N N N 4.666 -40.126 27.914 -5.062 -3.466 -0.952 HAH KS1 29 KS1 HAHA HAHA H 0 0 N N N 3.644 -40.856 26.710 -6.007 -1.988 -0.588 HAHA KS1 30 KS1 HAJ HAJ H 0 1 N N N 2.793 -38.691 28.189 -3.014 -2.223 -1.225 HAJ KS1 31 KS1 HAJA HAJA H 0 0 N N N 1.633 -39.917 27.663 -4.221 -1.102 -1.939 HAJA KS1 32 KS1 HAW HAW H 0 1 N N N 1.263 -40.473 29.935 -4.372 0.199 0.082 HAW KS1 33 KS1 H2 H2 H 0 1 N N N -1.504 -37.220 31.533 -2.653 4.446 -0.106 H2 KS1 34 KS1 HNAA HNAA H 0 0 N N N 2.194 -35.577 34.115 1.838 3.577 -0.075 HNAA KS1 35 KS1 HNAB HNAB H 0 0 N N N 2.937 -35.001 32.780 1.967 1.958 -0.505 HNAB KS1 36 KS1 HAF HAF H 0 1 N N N 4.252 -37.284 34.322 2.059 0.977 1.264 HAF KS1 37 KS1 HAD HAD H 0 1 N N N 6.130 -36.213 36.223 5.042 0.903 1.854 HAD KS1 38 KS1 HAB HAB H 0 1 N N N 8.332 -34.864 35.954 6.900 -0.653 0.897 HAB KS1 39 KS1 HNAO HNAO H 0 0 N N N 8.719 -34.499 33.458 5.792 -2.253 -0.745 HNAO KS1 40 KS1 HAE HAE H 0 1 N N N 5.481 -36.349 30.318 0.989 -2.037 -1.593 HAE KS1 41 # 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 KS1 CAI CAG SING N N 1 KS1 CAI CAW SING N N 2 KS1 CAG CAH SING N N 3 KS1 CAH CAJ SING N N 4 KS1 CAJ CAW SING N N 5 KS1 CAW NAX SING N N 6 KS1 NAX NAN SING Y N 7 KS1 NAX C4 SING Y N 8 KS1 NAN CAR DOUB Y N 9 KS1 C4 N3 DOUB Y N 10 KS1 C4 C5 SING Y N 11 KS1 N3 C2 SING Y N 12 KS1 C2 N1 DOUB Y N 13 KS1 N1 C6 SING Y N 14 KS1 C6 NAA SING N N 15 KS1 C6 C5 DOUB Y N 16 KS1 C5 CAR SING Y N 17 KS1 CAR CAP SING Y N 18 KS1 CAP CAF DOUB Y N 19 KS1 CAP CAE SING Y N 20 KS1 CAF CAS SING Y N 21 KS1 CAS CAD SING Y N 22 KS1 CAS CAT DOUB Y N 23 KS1 CAD CAB DOUB Y N 24 KS1 CAB NAO SING Y N 25 KS1 NAO CAT SING Y N 26 KS1 CAT NAM SING Y N 27 KS1 NAM CAE DOUB Y N 28 KS1 CAI HAI SING N N 29 KS1 CAI HAIA SING N N 30 KS1 CAG HAG SING N N 31 KS1 CAG HAGA SING N N 32 KS1 CAH HAH SING N N 33 KS1 CAH HAHA SING N N 34 KS1 CAJ HAJ SING N N 35 KS1 CAJ HAJA SING N N 36 KS1 CAW HAW SING N N 37 KS1 C2 H2 SING N N 38 KS1 NAA HNAA SING N N 39 KS1 NAA HNAB SING N N 40 KS1 CAF HAF SING N N 41 KS1 CAD HAD SING N N 42 KS1 CAB HAB SING N N 43 KS1 NAO HNAO SING N N 44 KS1 CAE HAE SING N N 45 # 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 KS1 SMILES ACDLabs 10.04 "n1c(c2c(nc1)n(nc2c3cc4ccnc4nc3)C5CCCC5)N" KS1 SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5" KS1 SMILES CACTVS 3.341 "Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5" KS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c[nH]c2c1cc(cn2)c3c4c(ncnc4n(n3)C5CCCC5)N" KS1 SMILES "OpenEye OEToolkits" 1.5.0 "c1c[nH]c2c1cc(cn2)c3c4c(ncnc4n(n3)C5CCCC5)N" KS1 InChI InChI 1.03 "InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)" KS1 InChIKey InChI 1.03 NVRXTLZYXZNATH-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 KS1 "SYSTEMATIC NAME" ACDLabs 10.04 "1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" KS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-cyclopentyl-3-(1H-pyrrolo[3,2-e]pyridin-5-yl)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 KS1 "Create component" 2008-09-26 RCSB KS1 "Modify aromatic_flag" 2011-06-04 RCSB KS1 "Modify descriptor" 2011-06-04 RCSB #