data_XAZ
# 
_chem_comp.id                                    XAZ 
_chem_comp.name                                  "5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-07-27 
_chem_comp.pdbx_modified_date                    2014-04-29 
_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                        162.192 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XAZ 
_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        3ZVV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
XAZ C1   C1   C 0 1 N N N 42.425 13.013 30.700 3.477  -1.307 0.001  C1   XAZ 1  
XAZ C2   C2   C 0 1 Y N N 43.935 13.085 30.297 2.117  -0.657 0.001  C2   XAZ 2  
XAZ C3   C3   C 0 1 Y N N 44.381 12.282 29.216 2.011  0.741  0.000  C3   XAZ 3  
XAZ C4   C4   C 0 1 Y N N 45.693 12.312 28.816 0.784  1.316  0.000  C4   XAZ 4  
XAZ C5   C5   C 0 1 N N N 46.045 11.464 27.751 0.645  2.817  -0.001 C5   XAZ 5  
XAZ N6   N6   N 0 1 Y N N 46.653 13.073 29.372 -0.324 0.520  0.000  N6   XAZ 6  
XAZ N7   N7   N 0 1 Y N N 48.040 13.285 29.146 -1.694 0.807  0.000  N7   XAZ 7  
XAZ C8   C8   C 0 1 Y N N 48.521 14.127 29.987 -2.365 -0.327 0.001  C8   XAZ 8  
XAZ N9   N9   N 0 1 N N N 49.895 14.471 29.945 -3.758 -0.448 0.000  N9   XAZ 9  
XAZ C10  C10  C 0 1 Y N N 47.470 14.559 30.869 -1.460 -1.386 0.001  C10  XAZ 10 
XAZ C11  C11  C 0 1 Y N N 46.301 13.918 30.485 -0.182 -0.845 0.001  C11  XAZ 11 
XAZ N12  N12  N 0 1 Y N N 44.925 13.883 30.904 1.037  -1.403 -0.004 N12  XAZ 12 
XAZ H11C H11C H 0 0 N N N 42.238 13.690 31.546 3.805  -1.463 1.029  H11C XAZ 13 
XAZ H12C H12C H 0 0 N N N 41.803 13.315 29.845 3.421  -2.266 -0.512 H12C XAZ 14 
XAZ H13C H13C H 0 0 N N N 42.172 11.983 30.992 4.189  -0.660 -0.513 H13C XAZ 15 
XAZ H3   H3   H 0 1 N N N 43.680 11.640 28.702 2.900  1.354  0.001  H3   XAZ 16 
XAZ H51C H51C H 0 0 N N N 45.920 11.999 26.798 1.634  3.274  -0.001 H51C XAZ 17 
XAZ H52C H52C H 0 0 N N N 47.094 11.153 27.861 0.099  3.131  -0.891 H52C XAZ 18 
XAZ H53C H53C H 0 0 N N N 45.396 10.576 27.760 0.099  3.132  0.889  H53C XAZ 19 
XAZ H91N H91N H 0 0 N N N 50.342 13.970 29.204 -4.313 0.347  -0.000 H91N XAZ 20 
XAZ H92N H92N H 0 0 N N N 49.988 15.454 29.786 -4.168 -1.327 0.000  H92N XAZ 21 
XAZ H10  H10  H 0 1 N N N 47.573 15.258 31.685 -1.707 -2.437 0.001  H10  XAZ 22 
# 
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 
XAZ C1  C2   SING N N 1  
XAZ C2  C3   SING Y N 2  
XAZ C2  N12  DOUB Y N 3  
XAZ C3  C4   DOUB Y N 4  
XAZ C4  C5   SING N N 5  
XAZ C4  N6   SING Y N 6  
XAZ N6  N7   SING Y N 7  
XAZ N6  C11  SING Y N 8  
XAZ N7  C8   DOUB Y N 9  
XAZ C8  N9   SING N N 10 
XAZ C8  C10  SING Y N 11 
XAZ C10 C11  DOUB Y N 12 
XAZ C11 N12  SING Y N 13 
XAZ C1  H11C SING N N 14 
XAZ C1  H12C SING N N 15 
XAZ C1  H13C SING N N 16 
XAZ C3  H3   SING N N 17 
XAZ C5  H51C SING N N 18 
XAZ C5  H52C SING N N 19 
XAZ C5  H53C SING N N 20 
XAZ N9  H91N SING N N 21 
XAZ N9  H92N SING N N 22 
XAZ C10 H10  SING N N 23 
# 
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 
XAZ SMILES           ACDLabs              12.01 "n1c(cc(n2nc(cc12)N)C)C"                                                  
XAZ InChI            InChI                1.03  "InChI=1S/C8H10N4/c1-5-3-6(2)12-8(10-5)4-7(9)11-12/h3-4H,1-2H3,(H2,9,11)" 
XAZ InChIKey         InChI                1.03  JTTOBYJUZIFSFJ-UHFFFAOYSA-N                                               
XAZ SMILES_CANONICAL CACTVS               3.370 "Cc1cc(C)n2nc(N)cc2n1"                                                    
XAZ SMILES           CACTVS               3.370 "Cc1cc(C)n2nc(N)cc2n1"                                                    
XAZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1cc(n2c(n1)cc(n2)N)C"                                                  
XAZ SMILES           "OpenEye OEToolkits" 1.7.2 "Cc1cc(n2c(n1)cc(n2)N)C"                                                  
# 
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 
XAZ "SYSTEMATIC NAME" ACDLabs              12.01 "5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine" 
XAZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-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 
XAZ "Create component"   2011-07-27 EBI 
XAZ "Other modification" 2014-04-29 EBI 
