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 #