data_A13 # _chem_comp.id A13 _chem_comp.name "4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 F3 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-03 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 177.127 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A13 _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 ? _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 A13 C1 C1 C 0 1 Y N N 3.797 34.489 51.046 1.758 -1.130 -0.002 C1 A13 1 A13 C2 C2 C 0 1 Y N N 2.332 34.181 50.750 0.373 -1.196 -0.002 C2 A13 2 A13 C3 C3 C 0 1 Y N N 2.118 33.495 49.439 -0.346 -0.011 -0.000 C3 A13 3 A13 N4 N4 N 0 1 Y N N 3.185 33.210 48.638 0.306 1.140 0.001 N4 A13 4 A13 C5 C5 C 0 1 Y N N 4.423 33.549 49.033 1.630 1.168 0.000 C5 A13 5 A13 N6 N6 N 0 1 Y N N 4.782 34.159 50.180 2.348 0.054 -0.001 N6 A13 6 A13 N7 N7 N 0 1 N N N 5.396 33.237 48.190 2.280 2.390 0.000 N7 A13 7 A13 C8 C8 C 0 1 N N N 4.192 35.171 52.328 2.581 -2.392 0.002 C8 A13 8 A13 C9 C9 C 0 1 N N N 0.720 33.118 48.998 -1.853 -0.034 0.000 C9 A13 9 A13 F10 F10 F 0 1 N N N 0.690 31.798 48.932 -2.319 -0.043 1.319 F10 A13 10 A13 F11 F11 F 0 1 N N N 0.512 33.656 47.811 -2.337 1.102 -0.658 F11 A13 11 A13 F12 F12 F 0 1 N N N -0.144 33.533 49.903 -2.302 -1.183 -0.661 F12 A13 12 A13 H2 H2 H 0 1 N N N 1.527 34.434 51.423 -0.134 -2.150 -0.003 H2 A13 13 A13 HN71 1HN7 H 0 0 N N N 5.024 33.158 47.265 1.766 3.212 0.001 HN71 A13 14 A13 HN72 2HN7 H 0 0 N N N 6.095 33.952 48.208 3.250 2.424 -0.000 HN72 A13 15 A13 H81 1H8 H 0 1 N N N 4.288 34.422 53.128 2.779 -2.701 -1.024 H81 A13 16 A13 H82 2H8 H 0 1 N N N 5.155 35.684 52.189 3.525 -2.208 0.515 H82 A13 17 A13 H83 3H8 H 0 1 N N N 3.421 35.905 52.605 2.034 -3.181 0.519 H83 A13 18 # 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 A13 C1 C2 DOUB Y N 1 A13 C1 N6 SING Y N 2 A13 C1 C8 SING N N 3 A13 C2 C3 SING Y N 4 A13 C2 H2 SING N N 5 A13 C3 N4 DOUB Y N 6 A13 C3 C9 SING N N 7 A13 N4 C5 SING Y N 8 A13 C5 N6 DOUB Y N 9 A13 C5 N7 SING N N 10 A13 N7 HN71 SING N N 11 A13 N7 HN72 SING N N 12 A13 C8 H81 SING N N 13 A13 C8 H82 SING N N 14 A13 C8 H83 SING N N 15 A13 C9 F10 SING N N 16 A13 C9 F11 SING N N 17 A13 C9 F12 SING N N 18 # 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 A13 SMILES ACDLabs 10.04 "FC(F)(F)c1nc(nc(c1)C)N" A13 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(nc(N)n1)C(F)(F)F" A13 SMILES CACTVS 3.341 "Cc1cc(nc(N)n1)C(F)(F)F" A13 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(nc(n1)N)C(F)(F)F" A13 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(nc(n1)N)C(F)(F)F" A13 InChI InChI 1.03 "InChI=1S/C6H6F3N3/c1-3-2-4(6(7,8)9)12-5(10)11-3/h2H,1H3,(H2,10,11,12)" A13 InChIKey InChI 1.03 CNTCLEOUAMWZGS-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 A13 "SYSTEMATIC NAME" ACDLabs 10.04 "4-methyl-6-(trifluoromethyl)pyrimidin-2-amine" A13 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-methyl-6-(trifluoromethyl)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 A13 "Create component" 2007-07-03 RCSB A13 "Modify descriptor" 2011-06-04 RCSB #