data_ER7 # _chem_comp.id ER7 _chem_comp.name "1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 F N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-29 _chem_comp.pdbx_modified_date 2018-05-25 _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 270.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ER7 _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 6C98 _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 ER7 N1 N1 N 0 1 Y N N 20.473 12.065 22.995 -2.696 2.690 0.118 N1 ER7 1 ER7 C2 C1 C 0 1 Y N N 16.649 12.627 18.904 2.987 -0.739 1.533 C2 ER7 2 ER7 N2 N2 N 0 1 Y N N 19.821 10.478 21.635 -0.558 2.640 0.387 N2 ER7 3 ER7 N3 N3 N 0 1 Y N N 18.702 11.011 22.286 -1.007 1.332 0.168 N3 ER7 4 ER7 C4 C2 C 0 1 Y N N 16.935 10.998 20.699 1.087 0.030 0.276 C4 ER7 5 ER7 C6 C3 C 0 1 Y N N 16.365 11.441 22.992 -1.143 -1.022 -0.139 C6 ER7 6 ER7 C7 C4 C 0 1 N N N 14.895 11.071 22.866 -0.513 -2.343 -0.221 C7 ER7 7 ER7 C9 C5 C 0 1 Y N N 16.943 12.511 23.882 -2.539 -0.877 -0.301 C9 ER7 8 ER7 N N4 N 0 1 Y N N 18.278 12.709 23.880 -3.091 0.309 -0.226 N ER7 9 ER7 C C6 C 0 1 Y N N 16.269 10.292 18.462 3.314 0.521 -0.486 C ER7 10 ER7 O O1 O 0 1 N N N 14.650 10.030 22.275 0.247 -2.598 -1.132 O ER7 11 ER7 C1 C7 C 0 1 Y N N 16.302 11.608 18.018 3.833 -0.155 0.608 C1 ER7 12 ER7 C10 C8 C 0 1 N N N 16.107 13.382 24.799 -3.395 -2.089 -0.562 C10 ER7 13 ER7 C11 C9 C 0 1 Y N N 19.128 11.991 23.108 -2.362 1.410 0.004 C11 ER7 14 ER7 C12 C10 C 0 1 Y N N 20.899 11.144 22.099 -1.611 3.419 0.347 C12 ER7 15 ER7 C13 C11 C 0 1 Y N N 16.586 9.979 19.798 1.947 0.623 -0.652 C13 ER7 16 ER7 C3 C12 C 0 1 Y N N 16.965 12.324 20.241 1.620 -0.654 1.374 C3 ER7 17 ER7 C5 C13 C 0 1 Y N N 17.293 10.700 22.154 -0.373 0.125 0.101 C5 ER7 18 ER7 C8 C14 C 0 1 N N N 13.779 11.910 23.430 -0.810 -3.386 0.826 C8 ER7 19 ER7 F F1 F 0 1 N N N 15.937 9.317 17.606 4.148 1.093 -1.382 F ER7 20 ER7 H1 H1 H 0 1 N N N 16.675 13.651 18.563 3.398 -1.268 2.381 H1 ER7 21 ER7 H2 H2 H 0 1 N N N 16.060 11.841 16.991 4.903 -0.225 0.738 H2 ER7 22 ER7 H3 H3 H 0 1 N N N 16.763 14.075 25.346 -3.799 -2.458 0.381 H3 ER7 23 ER7 H4 H4 H 0 1 N N N 15.385 13.957 24.201 -4.215 -1.818 -1.226 H4 ER7 24 ER7 H5 H5 H 0 1 N N N 15.566 12.746 25.516 -2.791 -2.867 -1.028 H5 ER7 25 ER7 H6 H6 H 0 1 N N N 21.924 10.972 21.806 -1.598 4.491 0.481 H6 ER7 26 ER7 H7 H7 H 0 1 N N N 16.561 8.952 20.131 1.543 1.149 -1.505 H7 ER7 27 ER7 H8 H8 H 0 1 N N N 17.233 13.119 20.921 0.961 -1.115 2.095 H8 ER7 28 ER7 H9 H9 H 0 1 N N N 12.813 11.430 23.214 -1.612 -4.035 0.475 H9 ER7 29 ER7 H10 H10 H 0 1 N N N 13.906 12.005 24.519 0.085 -3.980 1.011 H10 ER7 30 ER7 H11 H11 H 0 1 N N N 13.803 12.909 22.970 -1.117 -2.896 1.750 H11 ER7 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 ER7 F C SING N N 1 ER7 C1 C DOUB Y N 2 ER7 C1 C2 SING Y N 3 ER7 C C13 SING Y N 4 ER7 C2 C3 DOUB Y N 5 ER7 C13 C4 DOUB Y N 6 ER7 C3 C4 SING Y N 7 ER7 C4 C5 SING N N 8 ER7 N2 C12 DOUB Y N 9 ER7 N2 N3 SING Y N 10 ER7 C12 N1 SING Y N 11 ER7 C5 N3 SING Y N 12 ER7 C5 C6 DOUB Y N 13 ER7 O C7 DOUB N N 14 ER7 N3 C11 SING Y N 15 ER7 C7 C6 SING N N 16 ER7 C7 C8 SING N N 17 ER7 C6 C9 SING Y N 18 ER7 N1 C11 DOUB Y N 19 ER7 C11 N SING Y N 20 ER7 N C9 DOUB Y N 21 ER7 C9 C10 SING N N 22 ER7 C2 H1 SING N N 23 ER7 C1 H2 SING N N 24 ER7 C10 H3 SING N N 25 ER7 C10 H4 SING N N 26 ER7 C10 H5 SING N N 27 ER7 C12 H6 SING N N 28 ER7 C13 H7 SING N N 29 ER7 C3 H8 SING N N 30 ER7 C8 H9 SING N N 31 ER7 C8 H10 SING N N 32 ER7 C8 H11 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 ER7 SMILES ACDLabs 12.01 "n1c3n(nc1)c(c2cc(ccc2)F)c(c(C)n3)C(C)=O" ER7 InChI InChI 1.03 "InChI=1S/C14H11FN4O/c1-8-12(9(2)20)13(10-4-3-5-11(15)6-10)19-14(18-8)16-7-17-19/h3-7H,1-2H3" ER7 InChIKey InChI 1.03 VMZVIJOZARWDNG-UHFFFAOYSA-N ER7 SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1c(C)nc2ncnn2c1c3cccc(F)c3" ER7 SMILES CACTVS 3.385 "CC(=O)c1c(C)nc2ncnn2c1c3cccc(F)c3" ER7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n2c(n1)ncn2)c3cccc(c3)F)C(=O)C" ER7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n2c(n1)ncn2)c3cccc(c3)F)C(=O)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 ER7 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one" ER7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[7-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ER7 "Create component" 2018-01-29 RCSB ER7 "Initial release" 2018-05-30 RCSB #