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 
# 
