data_PJC # _chem_comp.id PJC _chem_comp.name "3-(1H-indol-3-yl)-4-[2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H16 F3 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-10 _chem_comp.pdbx_modified_date 2012-01-05 _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 455.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PJC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 3PJC _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 PJC C5 C5 C 0 1 Y N N 6.906 -4.989 8.410 ? ? ? C5 PJC 1 PJC C6 C6 C 0 1 Y N N 7.839 -4.393 9.297 ? ? ? C6 PJC 2 PJC C8 C8 C 0 1 Y N N 6.393 -4.925 11.129 ? ? ? C8 PJC 3 PJC C10 C10 C 0 1 Y N N 5.772 -5.608 8.969 ? ? ? C10 PJC 4 PJC N12 N12 N 0 1 N N N 6.241 -4.971 12.488 ? ? ? N12 PJC 5 PJC C13 C13 C 0 1 N N N 7.187 -4.292 13.385 ? ? ? C13 PJC 6 PJC C20 C20 C 0 1 N N N 6.152 -7.123 13.576 ? ? ? C20 PJC 7 PJC C28 C28 C 0 1 N N N 10.384 -3.928 9.356 ? ? ? C28 PJC 8 PJC F1 F1 F 0 1 N N N 6.382 -4.273 6.185 ? ? ? F1 PJC 9 PJC C2 C2 C 0 1 N N N 7.097 -5.173 6.906 ? ? ? C2 PJC 10 PJC F3 F3 F 0 1 N N N 8.404 -5.110 6.559 ? ? ? F3 PJC 11 PJC F4 F4 F 0 1 N N N 6.703 -6.436 6.603 ? ? ? F4 PJC 12 PJC N7 N7 N 0 1 Y N N 7.520 -4.375 10.604 ? ? ? N7 PJC 13 PJC N9 N9 N 0 1 Y N N 5.564 -5.601 10.296 ? ? ? N9 PJC 14 PJC C16 C16 C 0 1 N N N 8.178 -5.409 13.843 ? ? ? C16 PJC 15 PJC C19 C19 C 0 1 N N N 7.419 -6.655 14.281 ? ? ? C19 PJC 16 PJC C23 C23 C 0 1 N N N 5.293 -5.896 13.133 ? ? ? C23 PJC 17 PJC O26 O26 O 0 1 N N N 7.833 -7.283 15.229 ? ? ? O26 PJC 18 PJC C27 C27 C 0 1 N N N 9.126 -3.666 8.931 ? ? ? C27 PJC 19 PJC C29 C29 C 0 1 N N N 11.224 -2.894 8.715 ? ? ? C29 PJC 20 PJC N30 N30 N 0 1 N N N 10.494 -2.154 7.862 ? ? ? N30 PJC 21 PJC C32 C32 C 0 1 N N N 9.224 -2.586 7.951 ? ? ? C32 PJC 22 PJC O33 O33 O 0 1 N N N 8.270 -2.147 7.337 ? ? ? O33 PJC 23 PJC O34 O34 O 0 1 N N N 12.420 -2.762 8.902 ? ? ? O34 PJC 24 PJC C35 C35 C 0 1 N N N 10.872 -4.837 10.428 ? ? ? C35 PJC 25 PJC C36 C36 C 0 1 N N N 11.967 -4.616 11.191 ? ? ? C36 PJC 26 PJC N38 N38 N 0 1 N N N 12.136 -5.578 12.059 ? ? ? N38 PJC 27 PJC C40 C40 C 0 1 Y N N 11.200 -6.531 11.916 ? ? ? C40 PJC 28 PJC C41 C41 C 0 1 Y N N 10.336 -6.180 10.869 ? ? ? C41 PJC 29 PJC C42 C42 C 0 1 Y N N 9.293 -7.033 10.488 ? ? ? C42 PJC 30 PJC C44 C44 C 0 1 Y N N 9.119 -8.210 11.246 ? ? ? C44 PJC 31 PJC C46 C46 C 0 1 Y N N 9.978 -8.542 12.329 ? ? ? C46 PJC 32 PJC C48 C48 C 0 1 Y N N 11.058 -7.708 12.672 ? ? ? C48 PJC 33 PJC H10 H10 H 0 1 N N N 5.059 -6.096 8.321 ? ? ? H10 PJC 34 PJC H13 H13 H 0 1 N N N 7.718 -3.484 12.860 ? ? ? H13 PJC 35 PJC H13A H13A H 0 0 N N N 6.666 -3.849 14.247 ? ? ? H13A PJC 36 PJC H20 H20 H 0 1 N N N 5.564 -7.746 14.266 ? ? ? H20 PJC 37 PJC H20A H20A H 0 0 N N N 6.428 -7.710 12.688 ? ? ? H20A PJC 38 PJC H16 H16 H 0 1 N N N 8.840 -5.668 13.004 ? ? ? H16 PJC 39 PJC H16A H16A H 0 0 N N N 8.774 -5.036 14.689 ? ? ? H16A PJC 40 PJC H23 H23 H 0 1 N N N 4.810 -5.421 14.000 ? ? ? H23 PJC 41 PJC H23A H23A H 0 0 N N N 4.504 -6.203 12.430 ? ? ? H23A PJC 42 PJC HN30 HN30 H 0 0 N N N 10.832 -1.420 7.272 ? ? ? HN30 PJC 43 PJC H36 H36 H 0 1 N N N 12.616 -3.758 11.095 ? ? ? H36 PJC 44 PJC H42 H42 H 0 1 N N N 8.651 -6.800 9.652 ? ? ? H42 PJC 45 PJC H44 H44 H 0 1 N N N 8.309 -8.879 10.996 ? ? ? H44 PJC 46 PJC H46 H46 H 0 1 N N N 9.800 -9.444 12.895 ? ? ? H46 PJC 47 PJC H48 H48 H 0 1 N N N 11.740 -7.958 13.471 ? ? ? H48 PJC 48 PJC HN38 HN38 H 0 0 N N N 12.867 -5.602 12.741 ? ? ? HN38 PJC 49 # # 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 PJC C2 C5 SING N N 1 PJC C5 C10 DOUB Y N 2 PJC C5 C6 SING Y N 3 PJC C27 C6 SING N N 4 PJC C6 N7 DOUB Y N 5 PJC N9 C8 DOUB Y N 6 PJC N7 C8 SING Y N 7 PJC C8 N12 SING N N 8 PJC C10 N9 SING Y N 9 PJC C10 H10 SING N N 10 PJC N12 C23 SING N N 11 PJC N12 C13 SING N N 12 PJC C13 C16 SING N N 13 PJC C13 H13 SING N N 14 PJC C13 H13A SING N N 15 PJC C23 C20 SING N N 16 PJC C20 C19 SING N N 17 PJC C20 H20 SING N N 18 PJC C20 H20A SING N N 19 PJC C29 C28 SING N N 20 PJC C27 C28 DOUB N N 21 PJC C28 C35 SING N N 22 PJC F1 C2 SING N N 23 PJC F3 C2 SING N N 24 PJC F4 C2 SING N N 25 PJC C16 C19 SING N N 26 PJC C16 H16 SING N N 27 PJC C16 H16A SING N N 28 PJC C19 O26 DOUB N N 29 PJC C23 H23 SING N N 30 PJC C23 H23A SING N N 31 PJC C32 C27 SING N N 32 PJC N30 C29 SING N N 33 PJC C29 O34 DOUB N N 34 PJC N30 C32 SING N N 35 PJC N30 HN30 SING N N 36 PJC O33 C32 DOUB N N 37 PJC C35 C41 SING N N 38 PJC C35 C36 DOUB N N 39 PJC C36 N38 SING N N 40 PJC C36 H36 SING N N 41 PJC C40 N38 SING N N 42 PJC C41 C40 DOUB Y N 43 PJC C40 C48 SING Y N 44 PJC C42 C41 SING Y N 45 PJC C42 C44 DOUB Y N 46 PJC C42 H42 SING N N 47 PJC C44 C46 SING Y N 48 PJC C44 H44 SING N N 49 PJC C46 C48 DOUB Y N 50 PJC C46 H46 SING N N 51 PJC C48 H48 SING N N 52 PJC N38 HN38 SING N N 53 # # 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 PJC InChI InChI 1.03 "InChI=1S/C22H16F3N5O3/c23-22(24,25)14-10-27-21(30-7-5-11(31)6-8-30)28-18(14)17-16(19(32)29-20(17)33)13-9-26-15-4-2-1-3-12(13)15/h1-4,9-10,26H,5-8H2,(H,29,32,33)" PJC InChIKey InChI 1.03 MYIILBMNTUDZDH-UHFFFAOYSA-N PJC SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cnc(nc1C2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)N5CCC(=O)CC5" PJC SMILES CACTVS 3.385 "FC(F)(F)c1cnc(nc1C2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)N5CCC(=O)CC5" PJC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4c(cnc(n4)N5CCC(=O)CC5)C(F)(F)F" PJC SMILES "OpenEye OEToolkits" 1.7.5 "c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4c(cnc(n4)N5CCC(=O)CC5)C(F)(F)F" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PJC "Create component" 2010-11-10 RCSB PJC "Modify descriptor" 2011-06-04 RCSB PJC "Modify descriptor" 2012-01-05 RCSB ##