data_NPZ
# 
_chem_comp.id                                    NPZ 
_chem_comp.name                                  1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-09-30 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        275.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NPZ 
_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        3ENE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
NPZ C6   C6   C 0 1 Y N N 47.130 11.240 30.414 -1.725 1.667  -0.380 C6   NPZ 1  
NPZ NAF  NAF  N 0 1 N N N 46.244 10.242 30.356 -0.475 2.215  -0.597 NAF  NPZ 2  
NPZ C5   C5   C 0 1 Y N N 46.826 12.491 30.973 -1.872 0.301  -0.092 C5   NPZ 3  
NPZ N1   N1   N 0 1 Y N N 48.365 11.016 29.918 -2.818 2.422  -0.432 N1   NPZ 4  
NPZ C2   C2   C 0 1 Y N N 49.305 11.976 29.968 -4.015 1.905  -0.220 C2   NPZ 5  
NPZ N3   N3   N 0 1 Y N N 49.043 13.192 30.467 -4.201 0.632  0.052  N3   NPZ 6  
NPZ C4   C4   C 0 1 Y N N 47.820 13.461 30.998 -3.167 -0.207 0.121  C4   NPZ 7  
NPZ NAT  NAT  N 0 1 Y N N 47.289 14.540 31.591 -3.033 -1.539 0.378  NAT  NPZ 8  
NPZ CAU  CAU  C 0 1 N N N 47.817 15.908 31.891 -4.136 -2.462 0.658  CAU  NPZ 9  
NPZ NAP  NAP  N 0 1 Y N N 45.941 14.372 31.934 -1.679 -1.888 0.332  NAP  NPZ 10 
NPZ CAO  CAO  C 0 1 Y N N 45.614 13.098 31.619 -0.955 -0.830 0.056  CAO  NPZ 11 
NPZ CAG  CAG  C 0 1 Y N N 44.374 12.469 31.740 0.521  -0.787 -0.079 CAG  NPZ 12 
NPZ CAH  CAH  C 0 1 Y N N 43.474 12.495 32.822 1.234  0.236  0.518  CAH  NPZ 13 
NPZ CAA  CAA  C 0 1 Y N N 44.038 11.774 30.589 1.183  -1.789 -0.808 CAA  NPZ 14 
NPZ CAB  CAB  C 0 1 Y N N 42.856 11.073 30.477 2.533  -1.772 -0.947 CAB  NPZ 15 
NPZ CAC  CAC  C 0 1 Y N N 41.960 11.074 31.511 3.288  -0.742 -0.357 CAC  NPZ 16 
NPZ CAI  CAI  C 0 1 Y N N 42.258 11.773 32.690 2.631  0.271  0.386  CAI  NPZ 17 
NPZ CAD  CAD  C 0 1 Y N N 40.788 10.353 31.323 4.686  -0.703 -0.487 CAD  NPZ 18 
NPZ CAE  CAE  C 0 1 Y N N 39.854 10.332 32.354 5.390  0.307  0.096  CAE  NPZ 19 
NPZ CAK  CAK  C 0 1 Y N N 40.117 11.012 33.540 4.744  1.306  0.821  CAK  NPZ 20 
NPZ CAJ  CAJ  C 0 1 Y N N 41.307 11.737 33.699 3.391  1.298  0.973  CAJ  NPZ 21 
NPZ H1AF H1AF H 0 0 N N N 46.023 10.047 29.400 0.280  1.638  -0.793 H1AF NPZ 22 
NPZ H2AF H2AF H 0 0 N N N 46.634 9.425  30.781 -0.353 3.176  -0.553 H2AF NPZ 23 
NPZ H2   H2   H 0 1 N N N 50.296 11.762 29.597 -4.877 2.554  -0.273 H2   NPZ 24 
NPZ H1AU H1AU H 0 0 N N N 47.947 16.021 32.977 -4.496 -2.892 -0.277 H1AU NPZ 25 
NPZ H2AU H2AU H 0 0 N N N 48.787 16.045 31.390 -3.786 -3.258 1.314  H2AU NPZ 26 
NPZ H3AU H3AU H 0 0 N N N 47.106 16.663 31.526 -4.948 -1.921 1.144  H3AU NPZ 27 
NPZ HAH  HAH  H 0 1 N N N 43.701 13.046 33.723 0.721  1.002  1.081  HAH  NPZ 28 
NPZ HAA  HAA  H 0 1 N N N 44.723 11.782 29.754 0.610  -2.583 -1.264 HAA  NPZ 29 
NPZ HAB  HAB  H 0 1 N N N 42.637 10.523 29.573 3.028  -2.550 -1.510 HAB  NPZ 30 
NPZ HAD  HAD  H 0 1 N N N 40.606 9.822  30.400 5.201  -1.470 -1.046 HAD  NPZ 31 
NPZ HAE  HAE  H 0 1 N N N 38.928 9.790  32.235 6.464  0.334  -0.006 HAE  NPZ 32 
NPZ HAK  HAK  H 0 1 N N N 39.398 10.981 34.345 5.325  2.096  1.273  HAK  NPZ 33 
NPZ HAJ  HAJ  H 0 1 N N N 41.485 12.274 34.619 2.904  2.077  1.541  HAJ  NPZ 34 
# 
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 
NPZ N1  C2   DOUB Y N 1  
NPZ N1  C6   SING N N 2  
NPZ C2  N3   SING N N 3  
NPZ NAF C6   SING N N 4  
NPZ C6  C5   DOUB Y N 5  
NPZ N3  C4   DOUB Y N 6  
NPZ CAB CAA  DOUB Y N 7  
NPZ CAB CAC  SING Y N 8  
NPZ CAA CAG  SING Y N 9  
NPZ C5  C4   SING N N 10 
NPZ C5  CAO  SING Y N 11 
NPZ C4  NAT  SING Y N 12 
NPZ CAD CAC  DOUB N N 13 
NPZ CAD CAE  SING Y N 14 
NPZ CAC CAI  SING N N 15 
NPZ NAT CAU  SING N N 16 
NPZ NAT NAP  SING N N 17 
NPZ CAO CAG  SING N N 18 
NPZ CAO NAP  DOUB Y N 19 
NPZ CAG CAH  DOUB Y N 20 
NPZ CAE CAK  DOUB N N 21 
NPZ CAI CAH  SING Y N 22 
NPZ CAI CAJ  DOUB N N 23 
NPZ CAK CAJ  SING Y N 24 
NPZ NAF H1AF SING Y N 25 
NPZ NAF H2AF SING N N 26 
NPZ C2  H2   SING Y N 27 
NPZ CAU H1AU SING Y N 28 
NPZ CAU H2AU SING Y N 29 
NPZ CAU H3AU SING Y N 30 
NPZ CAH HAH  SING Y N 31 
NPZ CAA HAA  SING N N 32 
NPZ CAB HAB  SING Y N 33 
NPZ CAD HAD  SING N N 34 
NPZ CAE HAE  SING Y N 35 
NPZ CAK HAK  SING N N 36 
NPZ CAJ HAJ  SING N N 37 
# 
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 
NPZ SMILES           ACDLabs              10.04 n1c(c2c(nc1)n(nc2c4cc3ccccc3cc4)C)N                                                                                 
NPZ InChI            InChI                1.02b InChI=1/C16H13N5/c1-21-16-13(15(17)18-9-19-16)14(20-21)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H2,17,18,19)/f/h17H2 
NPZ InChIKey         InChI                1.02b UOKGZPYGRJDACN-HVXXBKQBCF                                                                                           
NPZ SMILES_CANONICAL CACTVS               3.341 Cn1nc(c2ccc3ccccc3c2)c4c(N)ncnc14                                                                                   
NPZ SMILES           CACTVS               3.341 Cn1nc(c2ccc3ccccc3c2)c4c(N)ncnc14                                                                                   
NPZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1c2c(c(n1)c3ccc4ccccc4c3)c(ncn2)N                                                                                 
NPZ SMILES           "OpenEye OEToolkits" 1.5.0 Cn1c2c(c(n1)c3ccc4ccccc4c3)c(ncn2)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 
NPZ "SYSTEMATIC NAME" ACDLabs              10.04 1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine 
NPZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-methyl-3-naphthalen-2-yl-pyrazolo[4,5-e]pyrimidin-4-amine    
# 
