data_FMJ # _chem_comp.id FMJ _chem_comp.name "4-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-31 _chem_comp.pdbx_modified_date 2011-06-04 _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 252.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FMJ _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 3FMJ _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 FMJ C1 C1 C 0 1 Y N N 18.902 12.963 31.722 0.961 -1.337 0.000 C1 FMJ 1 FMJ C2 C2 C 0 1 Y N N 20.231 12.492 31.654 -0.514 -1.272 0.022 C2 FMJ 2 FMJ C3 C3 C 0 1 Y N N 17.658 12.147 31.853 1.912 -0.206 -0.122 C3 FMJ 3 FMJ C5 C5 C 0 1 Y N N 20.746 11.091 31.707 -1.385 -0.078 -0.072 C5 FMJ 4 FMJ C6 C6 C 0 1 Y N N 21.079 13.703 31.525 -0.877 -2.584 0.150 C6 FMJ 5 FMJ C14 C14 C 0 1 Y N N 16.371 10.418 32.941 4.011 0.816 0.436 C14 FMJ 6 FMJ C16 C16 C 0 1 Y N N 20.749 8.812 30.958 -3.265 1.071 -0.996 C16 FMJ 7 FMJ N19 N19 N 0 1 N N N 23.222 9.218 33.505 -1.627 3.175 1.365 N19 FMJ 8 FMJ C15 C15 C 0 1 Y N N 22.226 9.515 32.633 -1.914 2.069 0.584 C15 FMJ 9 FMJ N10 N10 N 0 1 Y N N 21.739 10.778 32.572 -1.136 1.001 0.667 N10 FMJ 10 FMJ N18 N18 N 0 1 Y N N 21.725 8.544 31.832 -2.960 2.106 -0.228 N18 FMJ 11 FMJ C11 C11 C 0 1 Y N N 20.233 10.101 30.875 -2.480 -0.065 -0.943 C11 FMJ 12 FMJ C12 C12 C 0 1 N N N 22.556 13.976 31.409 -2.281 -3.126 0.226 C12 FMJ 13 FMJ O9 O9 O 0 1 Y N N 20.244 14.769 31.522 0.257 -3.292 0.195 O9 FMJ 14 FMJ N4 N4 N 0 1 Y N N 18.883 14.328 31.638 1.249 -2.610 0.118 N4 FMJ 15 FMJ C8 C8 C 0 1 Y N N 17.545 11.162 32.836 3.131 -0.240 0.553 C8 FMJ 16 FMJ C17 C17 C 0 1 Y N N 15.308 10.664 32.069 3.686 1.907 -0.349 C17 FMJ 17 FMJ C13 C13 C 0 1 Y N N 15.420 11.648 31.091 2.480 1.944 -1.026 C13 FMJ 18 FMJ C7 C7 C 0 1 Y N N 16.595 12.391 30.985 1.592 0.894 -0.916 C7 FMJ 19 FMJ H14 H14 H 0 1 N N N 16.283 9.651 33.697 4.956 0.790 0.959 H14 FMJ 20 FMJ H16 H16 H 0 1 N N N 20.363 8.031 30.319 -4.121 1.112 -1.654 H16 FMJ 21 FMJ HN19 HN19 H 0 0 N N N 24.088 9.145 33.010 -0.864 3.161 1.964 HN19 FMJ 22 FMJ HN1A HN1A H 0 0 N N N 23.291 9.942 34.192 -2.189 3.964 1.314 HN1A FMJ 23 FMJ H11 H11 H 0 1 N N N 19.444 10.330 30.174 -2.707 -0.923 -1.559 H11 FMJ 24 FMJ H12 H12 H 0 1 N N N 22.835 14.043 30.347 -2.671 -3.266 -0.782 H12 FMJ 25 FMJ H12A H12A H 0 0 N N N 22.794 14.926 31.911 -2.273 -4.083 0.749 H12A FMJ 26 FMJ H12B H12B H 0 0 N N N 23.118 13.159 31.885 -2.914 -2.422 0.766 H12B FMJ 27 FMJ H8 H8 H 0 1 N N N 18.365 10.977 33.514 3.385 -1.092 1.167 H8 FMJ 28 FMJ H17 H17 H 0 1 N N N 14.397 10.090 32.154 4.378 2.732 -0.437 H17 FMJ 29 FMJ H13 H13 H 0 1 N N N 14.598 11.836 30.416 2.231 2.799 -1.637 H13 FMJ 30 FMJ H7 H7 H 0 1 N N N 16.682 13.157 30.229 0.651 0.924 -1.445 H7 FMJ 31 # 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 FMJ C1 C2 SING Y N 1 FMJ C1 C3 SING Y N 2 FMJ C1 N4 DOUB Y N 3 FMJ C2 C5 SING Y N 4 FMJ C2 C6 DOUB Y N 5 FMJ C3 C8 DOUB Y N 6 FMJ C3 C7 SING Y N 7 FMJ C5 N10 DOUB Y N 8 FMJ C5 C11 SING Y N 9 FMJ C6 C12 SING N N 10 FMJ C6 O9 SING Y N 11 FMJ C14 C8 SING Y N 12 FMJ C14 C17 DOUB Y N 13 FMJ C16 N18 SING Y N 14 FMJ C16 C11 DOUB Y N 15 FMJ N19 C15 SING N N 16 FMJ C15 N10 SING Y N 17 FMJ C15 N18 DOUB Y N 18 FMJ O9 N4 SING Y N 19 FMJ C17 C13 SING Y N 20 FMJ C13 C7 DOUB Y N 21 FMJ C14 H14 SING N N 22 FMJ C16 H16 SING N N 23 FMJ N19 HN19 SING N N 24 FMJ N19 HN1A SING N N 25 FMJ C11 H11 SING N N 26 FMJ C12 H12 SING N N 27 FMJ C12 H12A SING N N 28 FMJ C12 H12B SING N N 29 FMJ C8 H8 SING N N 30 FMJ C17 H17 SING N N 31 FMJ C13 H13 SING N N 32 FMJ C7 H7 SING N N 33 # 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 FMJ SMILES ACDLabs 10.04 "n1oc(c(c1c2ccccc2)c3nc(ncc3)N)C" FMJ SMILES_CANONICAL CACTVS 3.341 "Cc1onc(c2ccccc2)c1c3ccnc(N)n3" FMJ SMILES CACTVS 3.341 "Cc1onc(c2ccccc2)c1c3ccnc(N)n3" FMJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(no1)c2ccccc2)c3ccnc(n3)N" FMJ SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(no1)c2ccccc2)c3ccnc(n3)N" FMJ InChI InChI 1.03 "InChI=1S/C14H12N4O/c1-9-12(11-7-8-16-14(15)17-11)13(18-19-9)10-5-3-2-4-6-10/h2-8H,1H3,(H2,15,16,17)" FMJ InChIKey InChI 1.03 XWMBSXFOZPVNQH-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 FMJ "SYSTEMATIC NAME" ACDLabs 10.04 "4-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine" FMJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)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 FMJ "Create component" 2008-12-31 RCSB FMJ "Modify aromatic_flag" 2011-06-04 RCSB FMJ "Modify descriptor" 2011-06-04 RCSB #