data_FZJ # _chem_comp.id FZJ _chem_comp.name "3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-30 _chem_comp.pdbx_modified_date 2018-05-04 _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 271.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FZJ _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 6CKI _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 FZJ C1 C1 C 0 1 Y N N 46.098 31.633 -13.139 4.980 0.198 0.094 C1 FZJ 1 FZJ C2 C2 C 0 1 Y N N 43.954 32.525 -12.684 2.804 -0.530 0.265 C2 FZJ 2 FZJ C3 C3 C 0 1 Y N N 44.449 33.037 -11.481 2.474 0.237 -0.854 C3 FZJ 3 FZJ C4 C4 C 0 1 Y N N 45.792 32.816 -11.146 3.473 0.972 -1.463 C4 FZJ 4 FZJ C5 C5 C 0 1 N N N 41.632 33.221 -12.370 0.504 -1.181 0.530 C5 FZJ 5 FZJ C6 C6 C 0 1 N N N 40.273 33.198 -12.950 -0.198 0.105 0.602 C6 FZJ 6 FZJ C10 C7 C 0 1 N N N 37.851 33.751 -12.734 -2.436 1.297 0.194 C10 FZJ 7 FZJ O1 O1 O 0 1 N N N 37.669 35.183 -9.563 -4.404 -1.301 -0.962 O1 FZJ 8 FZJ O2 O2 O 0 1 N N N 40.104 32.733 -14.085 0.385 1.102 0.993 O2 FZJ 9 FZJ N1 N1 N 0 1 Y N N 44.808 31.833 -13.480 4.060 -0.522 0.703 N1 FZJ 10 FZJ N2 N2 N 0 1 Y N N 46.587 32.120 -11.976 4.700 0.932 -0.964 N2 FZJ 11 FZJ N3 N3 N 0 1 N N N 42.670 32.703 -13.102 1.837 -1.285 0.911 N3 FZJ 12 FZJ C9 C8 C 0 1 N N N 41.755 33.758 -11.076 -0.189 -2.286 0.082 C9 FZJ 13 FZJ C8 C9 C 0 1 N N N 40.643 34.256 -10.408 -1.530 -2.150 -0.289 C8 FZJ 14 FZJ C7 C10 C 0 1 N N N 39.411 34.194 -11.050 -2.160 -0.940 -0.213 C7 FZJ 15 FZJ C11 C11 C 0 1 N N N 38.019 34.616 -10.676 -3.545 -0.551 -0.541 C11 FZJ 16 FZJ N5 N4 N 0 1 N N N 37.108 34.365 -11.620 -3.708 0.763 -0.303 N5 FZJ 17 FZJ N4 N5 N 0 1 N N N 39.244 33.683 -12.257 -1.491 0.175 0.231 N4 FZJ 18 FZJ C13 C12 C 0 1 N N N 37.265 32.386 -13.064 -1.920 2.384 -0.752 C13 FZJ 19 FZJ C12 C13 C 0 1 N N N 37.688 34.636 -13.969 -2.622 1.871 1.600 C12 FZJ 20 FZJ H1 H1 H 0 1 N N N 46.746 31.079 -13.801 5.990 0.189 0.475 H1 FZJ 21 FZJ H2 H2 H 0 1 N N N 43.805 33.596 -10.818 1.464 0.252 -1.237 H2 FZJ 22 FZJ H3 H3 H 0 1 N N N 46.188 33.206 -10.220 3.255 1.577 -2.331 H3 FZJ 23 FZJ H4 H4 H 0 1 N N N 42.462 32.427 -14.041 2.091 -1.885 1.630 H4 FZJ 24 FZJ H5 H5 H 0 1 N N N 42.723 33.784 -10.597 0.300 -3.246 0.017 H5 FZJ 25 FZJ H6 H6 H 0 1 N N N 40.733 34.679 -9.418 -2.075 -3.013 -0.640 H6 FZJ 26 FZJ H7 H7 H 0 1 N N N 36.127 34.554 -11.579 -4.525 1.269 -0.436 H7 FZJ 27 FZJ H8 H8 H 0 1 N N N 37.367 31.722 -12.193 -1.813 1.972 -1.755 H8 FZJ 28 FZJ H9 H9 H 0 1 N N N 36.201 32.496 -13.319 -2.628 3.213 -0.773 H9 FZJ 29 FZJ H10 H10 H 0 1 N N N 37.804 31.953 -13.920 -0.952 2.742 -0.400 H10 FZJ 30 FZJ H11 H11 H 0 1 N N N 38.103 35.634 -13.763 -1.663 2.223 1.979 H11 FZJ 31 FZJ H12 H12 H 0 1 N N N 38.223 34.184 -14.817 -3.325 2.703 1.562 H12 FZJ 32 FZJ H13 H13 H 0 1 N N N 36.620 34.727 -14.216 -3.012 1.096 2.260 H13 FZJ 33 # 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 FZJ O2 C6 DOUB N N 1 FZJ C12 C10 SING N N 2 FZJ N1 C1 DOUB Y N 3 FZJ N1 C2 SING Y N 4 FZJ C1 N2 SING Y N 5 FZJ N3 C2 SING N N 6 FZJ N3 C5 SING N N 7 FZJ C13 C10 SING N N 8 FZJ C6 C5 SING N N 9 FZJ C6 N4 SING N N 10 FZJ C10 N4 SING N N 11 FZJ C10 N5 SING N N 12 FZJ C2 C3 DOUB Y N 13 FZJ C5 C9 DOUB N N 14 FZJ N4 C7 SING N N 15 FZJ N2 C4 DOUB Y N 16 FZJ N5 C11 SING N N 17 FZJ C3 C4 SING Y N 18 FZJ C9 C8 SING N N 19 FZJ C7 C11 SING N N 20 FZJ C7 C8 DOUB N N 21 FZJ C11 O1 DOUB N N 22 FZJ C1 H1 SING N N 23 FZJ C3 H2 SING N N 24 FZJ C4 H3 SING N N 25 FZJ N3 H4 SING N N 26 FZJ C9 H5 SING N N 27 FZJ C8 H6 SING N N 28 FZJ N5 H7 SING N N 29 FZJ C13 H8 SING N N 30 FZJ C13 H9 SING N N 31 FZJ C13 H10 SING N N 32 FZJ C12 H11 SING N N 33 FZJ C12 H12 SING N N 34 FZJ C12 H13 SING N N 35 # 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 FZJ SMILES ACDLabs 12.01 "c1nccc(n1)NC2=CC=C3C(=O)NC(N3C2=O)(C)C" FZJ InChI InChI 1.03 "InChI=1S/C13H13N5O2/c1-13(2)17-11(19)9-4-3-8(12(20)18(9)13)16-10-5-6-14-7-15-10/h3-7H,1-2H3,(H,17,19)(H,14,15,16)" FZJ InChIKey InChI 1.03 YUDKTFUCCPOVGR-UHFFFAOYSA-N FZJ SMILES_CANONICAL CACTVS 3.385 "CC1(C)NC(=O)C2=CC=C(Nc3ccncn3)C(=O)N12" FZJ SMILES CACTVS 3.385 "CC1(C)NC(=O)C2=CC=C(Nc3ccncn3)C(=O)N12" FZJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(NC(=O)C2=CC=C(C(=O)N21)Nc3ccncn3)C" FZJ SMILES "OpenEye OEToolkits" 2.0.6 "CC1(NC(=O)C2=CC=C(C(=O)N21)Nc3ccncn3)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 FZJ "SYSTEMATIC NAME" ACDLabs 12.01 "3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione" FZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3,3-dimethyl-6-(pyrimidin-4-ylamino)-2~{H}-imidazo[1,5-a]pyridine-1,5-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FZJ "Create component" 2018-04-30 RCSB FZJ "Initial release" 2018-05-09 RCSB #