data_NZU # _chem_comp.id NZU _chem_comp.name "6-(2H-indazol-4-yl)-1-methyl-N-[3-(methylsulfonyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N7 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-21 _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 385.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NZU _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 3NZU _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 NZU C1 C1 C 0 1 N N N 21.542 11.597 24.542 4.668 3.997 -0.002 C1 NZU 1 NZU N2 N2 N 0 1 Y N N 20.714 12.642 24.013 3.239 3.677 -0.002 N2 NZU 2 NZU C3 C3 C 0 1 Y N N 21.097 13.541 23.119 2.700 2.424 -0.001 C3 NZU 3 NZU C4 C4 C 0 1 Y N N 20.021 14.356 22.879 1.300 2.589 -0.001 C4 NZU 4 NZU C5 C5 C 0 1 Y N N 18.994 13.883 23.688 1.048 3.977 -0.002 C5 NZU 5 NZU N6 N6 N 0 1 Y N N 19.409 12.870 24.337 2.190 4.605 0.004 N6 NZU 6 NZU C7 C7 C 0 1 Y N N 20.175 15.393 21.968 0.488 1.436 -0.001 C7 NZU 7 NZU N8 N8 N 0 1 Y N N 21.319 15.533 21.387 1.076 0.248 -0.000 N8 NZU 8 NZU C9 C9 C 0 1 Y N N 22.296 14.729 21.654 2.402 0.137 -0.000 C9 NZU 9 NZU N10 N10 N 0 1 Y N N 22.203 13.760 22.487 3.203 1.192 -0.001 N10 NZU 10 NZU C11 C11 C 0 1 Y N N 23.560 14.903 20.970 3.005 -1.214 0.001 C11 NZU 11 NZU C12 C12 C 0 1 Y N N 23.650 15.767 19.920 4.377 -1.375 0.007 C12 NZU 12 NZU C13 C13 C 0 1 Y N N 24.834 15.931 19.258 4.957 -2.640 0.007 C13 NZU 13 NZU C14 C14 C 0 1 Y N N 25.934 15.230 19.626 4.224 -3.781 0.001 C14 NZU 14 NZU C15 C15 C 0 1 Y N N 25.859 14.343 20.669 2.815 -3.727 -0.004 C15 NZU 15 NZU C16 C16 C 0 1 Y N N 24.672 14.166 21.351 2.160 -2.410 0.001 C16 NZU 16 NZU C17 C17 C 0 1 Y N N 24.904 13.220 22.340 0.803 -2.645 0.000 C17 NZU 17 NZU N18 N18 N 0 1 Y N N 26.125 12.847 22.266 0.614 -3.973 0.001 N18 NZU 18 NZU N19 N19 N 0 1 Y N N 26.750 13.524 21.247 1.850 -4.630 -0.011 N19 NZU 19 NZU N21 N21 N 0 1 N N N 19.162 16.259 21.695 -0.889 1.543 -0.001 N21 NZU 20 NZU C22 C22 C 0 1 N N N 19.191 17.166 20.562 -1.717 0.334 -0.000 C22 NZU 21 NZU C23 C23 C 0 1 N N N 18.269 18.350 20.866 -3.195 0.728 0.000 C23 NZU 22 NZU C24 C24 C 0 1 N N N 19.034 19.477 21.564 -4.060 -0.534 0.000 C24 NZU 23 NZU S25 S25 S 0 1 N N N 18.119 21.038 21.623 -5.813 -0.066 0.001 S25 NZU 24 NZU O26 O26 O 0 1 N N N 17.284 21.039 22.725 -6.106 0.590 1.226 O26 NZU 25 NZU O27 O27 O 0 1 N N N 19.002 22.108 21.506 -6.107 0.590 -1.225 O27 NZU 26 NZU C28 C28 C 0 1 N N N 17.145 20.897 20.125 -6.633 -1.684 0.001 C28 NZU 27 NZU H1 H1 H 0 1 N N N 20.962 10.996 25.259 5.024 4.072 1.026 H1 NZU 28 NZU H1A H1A H 0 1 N N N 21.889 10.953 23.720 5.217 3.210 -0.519 H1A NZU 29 NZU H1B H1B H 0 1 N N N 22.410 12.040 25.053 4.828 4.947 -0.512 H1B NZU 30 NZU H5 H5 H 0 1 N N N 18.003 14.307 23.755 0.073 4.441 -0.003 H5 NZU 31 NZU H12 H12 H 0 1 N N N 22.780 16.326 19.609 5.012 -0.501 0.011 H12 NZU 32 NZU H13 H13 H 0 1 N N N 24.894 16.626 18.433 6.035 -2.716 0.011 H13 NZU 33 NZU H14 H14 H 0 1 N N N 26.867 15.370 19.099 4.724 -4.739 0.001 H14 NZU 34 NZU H17 H17 H 0 1 N N N 24.176 12.860 23.052 0.028 -1.893 0.000 H17 NZU 35 NZU HN21 HN21 H 0 0 N N N 18.355 15.685 21.553 -1.308 2.417 -0.001 HN21 NZU 36 NZU H22 H22 H 0 1 N N N 20.218 17.525 20.398 -1.499 -0.256 -0.890 H22 NZU 37 NZU H22A H22A H 0 0 N N N 18.843 16.645 19.658 -1.498 -0.256 0.890 H22A NZU 38 NZU H23 H23 H 0 1 N N N 17.854 18.731 19.921 -3.414 1.319 0.890 H23 NZU 39 NZU H23A H23A H 0 0 N N N 17.456 18.010 21.524 -3.414 1.318 -0.890 H23A NZU 40 NZU H24 H24 H 0 1 N N N 19.242 19.162 22.597 -3.842 -1.124 -0.890 H24 NZU 41 NZU H24A H24A H 0 0 N N N 19.970 19.649 21.013 -3.841 -1.124 0.890 H24A NZU 42 NZU H28 H28 H 0 1 N N N 16.516 21.792 20.011 -6.338 -2.241 0.891 H28 NZU 43 NZU H28A H28A H 0 0 N N N 17.816 20.808 19.258 -7.713 -1.544 0.001 H28A NZU 44 NZU H28B H28B H 0 0 N N N 16.505 20.004 20.187 -6.338 -2.241 -0.889 H28B NZU 45 NZU HN18 HN18 H 0 0 N N N 26.558 12.168 22.858 -0.251 -4.413 0.001 HN18 NZU 46 # 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 NZU N2 C1 SING N N 1 NZU C1 H1 SING N N 2 NZU C1 H1A SING N N 3 NZU C1 H1B SING N N 4 NZU C3 N2 SING Y N 5 NZU N2 N6 SING Y N 6 NZU N10 C3 DOUB Y N 7 NZU C4 C3 SING Y N 8 NZU C7 C4 DOUB Y N 9 NZU C4 C5 SING Y N 10 NZU C5 N6 DOUB Y N 11 NZU C5 H5 SING N N 12 NZU N8 C7 SING Y N 13 NZU N21 C7 SING N N 14 NZU N8 C9 DOUB Y N 15 NZU C11 C9 SING Y N 16 NZU C9 N10 SING Y N 17 NZU C12 C11 DOUB Y N 18 NZU C11 C16 SING Y N 19 NZU C13 C12 SING Y N 20 NZU C12 H12 SING N N 21 NZU C13 C14 DOUB Y N 22 NZU C13 H13 SING N N 23 NZU C14 C15 SING Y N 24 NZU C14 H14 SING N N 25 NZU C15 N19 DOUB Y N 26 NZU C15 C16 SING Y N 27 NZU C16 C17 DOUB Y N 28 NZU N18 C17 SING Y N 29 NZU C17 H17 SING N N 30 NZU N19 N18 SING Y N 31 NZU C22 N21 SING N N 32 NZU N21 HN21 SING N N 33 NZU C22 C23 SING N N 34 NZU C22 H22 SING N N 35 NZU C22 H22A SING N N 36 NZU C23 C24 SING N N 37 NZU C23 H23 SING N N 38 NZU C23 H23A SING N N 39 NZU C24 S25 SING N N 40 NZU C24 H24 SING N N 41 NZU C24 H24A SING N N 42 NZU C28 S25 SING N N 43 NZU O27 S25 DOUB N N 44 NZU S25 O26 DOUB N N 45 NZU C28 H28 SING N N 46 NZU C28 H28A SING N N 47 NZU C28 H28B SING N N 48 NZU N18 HN18 SING N N 49 # 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 NZU SMILES ACDLabs 12.01 "O=S(=O)(C)CCCNc1nc(nc2c1cnn2C)c3cccc4nncc34" NZU SMILES_CANONICAL CACTVS 3.370 "Cn1ncc2c(NCCC[S](C)(=O)=O)nc(nc12)c3cccc4n[nH]cc34" NZU SMILES CACTVS 3.370 "Cn1ncc2c(NCCC[S](C)(=O)=O)nc(nc12)c3cccc4n[nH]cc34" NZU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cn1c2c(cn1)c(nc(n2)c3cccc4c3c[nH]n4)NCCCS(=O)(=O)C" NZU SMILES "OpenEye OEToolkits" 1.7.0 "Cn1c2c(cn1)c(nc(n2)c3cccc4c3c[nH]n4)NCCCS(=O)(=O)C" NZU InChI InChI 1.03 "InChI=1S/C17H19N7O2S/c1-24-17-13(10-20-24)15(18-7-4-8-27(2,25)26)21-16(22-17)11-5-3-6-14-12(11)9-19-23-14/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,19,23)(H,18,21,22)" NZU InChIKey InChI 1.03 YZTXAMRYFBNCHP-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 NZU "SYSTEMATIC NAME" ACDLabs 12.01 "6-(2H-indazol-4-yl)-1-methyl-N-[3-(methylsulfonyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine" NZU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "6-(2H-indazol-4-yl)-1-methyl-N-(3-methylsulfonylpropyl)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 NZU "Create component" 2010-07-21 RCSB NZU "Modify aromatic_flag" 2011-06-04 RCSB NZU "Modify descriptor" 2011-06-04 RCSB #