data_F3E # _chem_comp.id F3E _chem_comp.name 4-phenylpyrimidin-2-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-24 _chem_comp.pdbx_modified_date 2019-02-15 _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 171.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F3E _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 6GLR _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 F3E C10 C1 C 0 1 Y N N -5.860 -6.851 -17.075 -3.819 0.324 -0.000 C10 F3E 1 F3E C02 C2 C 0 1 Y N N -2.352 -9.156 -21.717 2.531 0.590 0.000 C02 F3E 2 F3E C04 C3 C 0 1 Y N N -2.927 -7.152 -22.713 2.302 -1.704 -0.004 C04 F3E 3 F3E C05 C4 C 0 1 Y N N -3.607 -6.833 -21.545 0.926 -1.560 -0.002 C05 F3E 4 F3E C06 C5 C 0 1 Y N N -3.630 -7.732 -20.490 0.391 -0.269 -0.005 C06 F3E 5 F3E C07 C6 C 0 1 Y N N -4.350 -7.424 -19.337 -1.077 -0.062 -0.003 C07 F3E 6 F3E C08 C7 C 0 1 Y N N -4.473 -6.115 -18.895 -1.602 1.229 -0.006 C08 F3E 7 F3E C09 C8 C 0 1 Y N N -5.219 -5.829 -17.758 -2.969 1.416 -0.004 C09 F3E 8 F3E C11 C9 C 0 1 Y N N -5.757 -8.161 -17.524 -3.304 -0.960 0.008 C11 F3E 9 F3E C12 C10 C 0 1 Y N N -5.006 -8.442 -18.661 -1.938 -1.158 0.006 C12 F3E 10 F3E N01 N1 N 0 1 N N N -1.671 -10.420 -21.842 3.366 1.694 0.007 N01 F3E 11 F3E N03 N2 N 0 1 Y N N -2.319 -8.330 -22.750 3.066 -0.623 -0.002 N03 F3E 12 F3E N13 N3 N 0 1 Y N N -3.001 -8.894 -20.600 1.220 0.772 0.002 N13 F3E 13 F3E H1 H1 H 0 1 N N N -6.441 -6.628 -16.192 -4.888 0.475 0.001 H1 F3E 14 F3E H2 H2 H 0 1 N N N -2.895 -6.473 -23.552 2.748 -2.687 -0.002 H2 F3E 15 F3E H3 H3 H 0 1 N N N -4.118 -5.885 -21.459 0.280 -2.426 0.001 H3 F3E 16 F3E H4 H4 H 0 1 N N N -3.988 -5.316 -19.436 -0.939 2.082 -0.009 H4 F3E 17 F3E H5 H5 H 0 1 N N N -5.299 -4.811 -17.407 -3.377 2.416 -0.007 H5 F3E 18 F3E H6 H6 H 0 1 N N N -6.257 -8.958 -16.993 -3.972 -1.808 0.015 H6 F3E 19 F3E H7 H7 H 0 1 N N N -4.933 -9.458 -19.019 -1.537 -2.161 0.009 H7 F3E 20 F3E H8 H8 H 0 1 N N N -1.251 -10.485 -22.747 2.988 2.588 0.014 H8 F3E 21 F3E H9 H9 H 0 1 N N N -0.962 -10.487 -21.140 4.328 1.575 0.006 H9 F3E 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 F3E N03 C04 DOUB Y N 1 F3E N03 C02 SING Y N 2 F3E C04 C05 SING Y N 3 F3E N01 C02 SING N N 4 F3E C02 N13 DOUB Y N 5 F3E C05 C06 DOUB Y N 6 F3E N13 C06 SING Y N 7 F3E C06 C07 SING N N 8 F3E C07 C08 DOUB Y N 9 F3E C07 C12 SING Y N 10 F3E C08 C09 SING Y N 11 F3E C12 C11 DOUB Y N 12 F3E C09 C10 DOUB Y N 13 F3E C11 C10 SING Y N 14 F3E C10 H1 SING N N 15 F3E C04 H2 SING N N 16 F3E C05 H3 SING N N 17 F3E C08 H4 SING N N 18 F3E C09 H5 SING N N 19 F3E C11 H6 SING N N 20 F3E C12 H7 SING N N 21 F3E N01 H8 SING N N 22 F3E N01 H9 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 F3E InChI InChI 1.03 "InChI=1S/C10H9N3/c11-10-12-7-6-9(13-10)8-4-2-1-3-5-8/h1-7H,(H2,11,12,13)" F3E InChIKey InChI 1.03 DMEGQEWPMXDRMO-UHFFFAOYSA-N F3E SMILES_CANONICAL CACTVS 3.385 "Nc1nccc(n1)c2ccccc2" F3E SMILES CACTVS 3.385 "Nc1nccc(n1)c2ccccc2" F3E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccnc(n2)N" F3E SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccnc(n2)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 F3E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 4-phenylpyrimidin-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 F3E "Create component" 2018-05-24 EBI F3E "Initial release" 2019-02-20 RCSB #