data_PW7 # _chem_comp.id PW7 _chem_comp.name "4-(trifluoromethyl)pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 F3 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-27 _chem_comp.pdbx_modified_date 2019-12-20 _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 163.101 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PW7 _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 5QTL _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 PW7 N1 N1 N 0 1 N N N -4.500 -0.275 2.487 -2.964 1.496 0.000 N1 PW7 1 PW7 C4 C1 C 0 1 Y N N -2.113 2.570 4.210 -0.237 -1.513 0.000 C4 PW7 2 PW7 N N2 N 0 1 Y N N -3.853 1.954 2.542 -0.743 0.767 -0.005 N PW7 3 PW7 C C2 C 0 1 N N N -3.092 4.298 2.700 1.637 0.158 0.000 C PW7 4 PW7 C1 C3 C 0 1 Y N N -3.016 2.847 3.171 0.171 -0.189 -0.002 C1 PW7 5 PW7 C2 C4 C 0 1 Y N N -3.750 0.693 3.079 -2.034 0.470 0.004 C2 PW7 6 PW7 C3 C5 C 0 1 Y N N -2.124 1.252 4.636 -1.595 -1.789 -0.002 C3 PW7 7 PW7 F F1 F 0 1 N N N -2.291 4.530 1.708 2.221 -0.280 -1.193 F PW7 8 PW7 F1 F2 F 0 1 N N N -2.755 5.191 3.635 1.789 1.544 0.113 F1 PW7 9 PW7 F2 F3 F 0 1 N N N -4.302 4.680 2.321 2.263 -0.469 1.083 F2 PW7 10 PW7 N2 N3 N 0 1 Y N N -2.910 0.335 4.125 -2.457 -0.785 0.001 N2 PW7 11 PW7 H1 H1 H 0 1 N N N -5.019 0.121 1.729 -2.667 2.419 -0.009 H1 PW7 12 PW7 H2 H2 H 0 1 N N N -3.900 -0.995 2.139 -3.912 1.291 0.003 H2 PW7 13 PW7 H3 H3 H 0 1 N N N -1.466 3.320 4.640 0.488 -2.314 -0.002 H3 PW7 14 PW7 H4 H4 H 0 1 N N N -1.451 0.965 5.430 -1.946 -2.810 -0.005 H4 PW7 15 # # 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 PW7 F C SING N N 1 PW7 F2 C SING N N 2 PW7 N1 C2 SING N N 3 PW7 N C2 DOUB Y N 4 PW7 N C1 SING Y N 5 PW7 C C1 SING N N 6 PW7 C F1 SING N N 7 PW7 C2 N2 SING Y N 8 PW7 C1 C4 DOUB Y N 9 PW7 N2 C3 DOUB Y N 10 PW7 C4 C3 SING Y N 11 PW7 N1 H1 SING N N 12 PW7 N1 H2 SING N N 13 PW7 C4 H3 SING N N 14 PW7 C3 H4 SING N N 15 # # 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 PW7 SMILES ACDLabs 12.01 "Nc1nc(ccn1)C(F)(F)F" PW7 InChI InChI 1.03 "InChI=1S/C5H4F3N3/c6-5(7,8)3-1-2-10-4(9)11-3/h1-2H,(H2,9,10,11)" PW7 InChIKey InChI 1.03 NKOTXYPTXKUCDL-UHFFFAOYSA-N PW7 SMILES_CANONICAL CACTVS 3.385 "Nc1nccc(n1)C(F)(F)F" PW7 SMILES CACTVS 3.385 "Nc1nccc(n1)C(F)(F)F" PW7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnc(nc1C(F)(F)F)N" PW7 SMILES "OpenEye OEToolkits" 2.0.6 "c1cnc(nc1C(F)(F)F)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 PW7 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(trifluoromethyl)pyrimidin-2-amine" PW7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(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 PW7 "Create component" 2019-08-27 RCSB PW7 "Initial release" 2019-12-25 RCSB ##