data_J82 # _chem_comp.id J82 _chem_comp.name "2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-22 _chem_comp.pdbx_modified_date 2014-09-05 _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 354.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J82 _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 4BFR _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 J82 C1 C1 C 0 1 N N N -27.764 22.563 29.776 -2.753 0.749 0.207 C1 J82 1 J82 N2 N2 N 0 1 N N N -28.692 21.998 30.635 -3.631 -0.308 0.342 N2 J82 2 J82 C3 C3 C 0 1 N N N -29.978 21.485 30.138 -4.965 -0.268 -0.278 C3 J82 3 J82 C4 C4 C 0 1 N N N -31.017 21.544 31.235 -5.167 -1.562 -1.074 C4 J82 4 J82 O5 O5 O 0 1 N N N -30.584 20.856 32.410 -4.893 -2.682 -0.229 O5 J82 5 J82 C6 C6 C 0 1 N N N -29.378 21.437 32.907 -3.545 -2.741 0.245 C6 J82 6 J82 C7 C7 C 0 1 N N N -28.266 21.361 31.890 -3.258 -1.510 1.105 C7 J82 7 J82 N8 N8 N 0 1 N N N -28.158 22.865 28.507 -1.429 0.528 0.177 N8 J82 8 J82 C9 C9 C 0 1 N N N -27.280 23.404 27.655 -0.581 1.511 0.050 C9 J82 9 J82 N10 N10 N 0 1 N N N -25.955 23.691 28.012 -0.991 2.790 -0.056 N10 J82 10 J82 C11 C11 C 0 1 N N N -25.475 23.419 29.281 -2.307 3.088 -0.034 C11 J82 11 J82 C12 C12 C 0 1 N N N -26.426 22.834 30.173 -3.232 2.043 0.097 C12 J82 12 J82 O13 O13 O 0 1 N N N -24.298 23.688 29.555 -2.684 4.245 -0.129 O13 J82 13 J82 C14 C14 C 0 1 N N N -27.638 23.708 26.223 0.895 1.207 0.021 C14 J82 14 J82 C15 C15 C 0 1 N N N -27.570 22.532 25.269 1.105 -0.279 0.155 C15 J82 15 J82 O16 O16 O 0 1 N N N -26.568 21.834 25.275 0.150 -1.019 0.263 O16 J82 16 J82 N17 N17 N 0 1 N N N -28.612 22.279 24.416 2.354 -0.785 0.155 N17 J82 17 J82 C18 C18 C 0 1 N N N -30.902 22.325 23.728 4.218 -2.273 0.224 C18 J82 18 J82 C19 C19 C 0 1 N N S -29.822 23.213 24.328 2.683 -2.208 0.278 C19 J82 19 J82 C20 C20 C 0 1 Y N N -30.138 21.201 23.081 4.655 -0.833 0.065 C20 J82 20 J82 C21 C21 C 0 1 Y N N -28.849 21.136 23.606 3.525 -0.031 0.031 C21 J82 21 J82 C22 C22 C 0 1 Y N N -27.990 20.092 23.262 3.677 1.349 -0.114 C22 J82 22 J82 C23 C23 C 0 1 Y N N -28.435 19.125 22.367 4.936 1.901 -0.222 C23 J82 23 J82 C24 C24 C 0 1 Y N N -29.710 19.200 21.822 6.057 1.092 -0.188 C24 J82 24 J82 C25 C25 C 0 1 Y N N -30.562 20.235 22.176 5.913 -0.275 -0.044 C25 J82 25 J82 C26 C26 C 0 1 N N N -29.565 24.399 23.408 2.077 -2.996 -0.885 C26 J82 26 J82 H12 H12 H 0 1 N N N -26.119 22.590 31.179 -4.293 2.244 0.115 H12 J82 27 J82 H31C H31C H 0 0 N N N -30.311 22.098 29.288 -5.728 -0.191 0.497 H31C J82 28 J82 H32C H32C H 0 0 N N N -29.852 20.442 29.811 -5.033 0.590 -0.947 H32C J82 29 J82 H71C H71C H 0 0 N N N -28.018 20.307 31.698 -2.197 -1.474 1.350 H71C J82 30 J82 H72C H72C H 0 0 N N N -27.379 21.881 32.280 -3.846 -1.560 2.021 H72C J82 31 J82 H41C H41C H 0 0 N N N -31.208 22.597 31.489 -6.197 -1.615 -1.427 H41C J82 32 J82 H42C H42C H 0 0 N N N -31.946 21.080 30.872 -4.488 -1.574 -1.927 H42C J82 33 J82 H61C H61C H 0 0 N N N -29.565 22.493 33.153 -3.409 -3.643 0.842 H61C J82 34 J82 H62C H62C H 0 0 N N N -29.069 20.898 33.815 -2.861 -2.757 -0.603 H62C J82 35 J82 H10 H10 H 0 1 N N N -25.344 24.101 27.335 -0.337 3.501 -0.149 H10 J82 36 J82 H141 H141 H 0 0 N N N -28.666 24.099 26.206 1.318 1.551 -0.923 H141 J82 37 J82 H142 H142 H 0 0 N N N -26.946 24.481 25.858 1.387 1.720 0.848 H142 J82 38 J82 H19 H19 H 0 1 N N N -30.116 23.557 25.330 2.322 -2.599 1.230 H19 J82 39 J82 H181 H181 H 0 0 N N N -31.572 21.941 24.512 4.614 -2.692 1.149 H181 J82 40 J82 H182 H182 H 0 0 N N N -31.491 22.877 22.981 4.544 -2.863 -0.633 H182 J82 41 J82 H261 H261 H 0 0 N N N -30.459 25.040 23.376 2.476 -2.618 -1.826 H261 J82 42 J82 H262 H262 H 0 0 N N N -28.711 24.979 23.788 2.330 -4.051 -0.780 H262 J82 43 J82 H263 H263 H 0 0 N N N -29.339 24.035 22.395 0.993 -2.879 -0.877 H263 J82 44 J82 H25 H25 H 0 1 N N N -31.553 20.290 21.750 6.788 -0.909 -0.020 H25 J82 45 J82 H22 H22 H 0 1 N N N -26.997 20.036 23.683 2.806 1.986 -0.142 H22 J82 46 J82 H23 H23 H 0 1 N N N -27.783 18.308 22.093 5.047 2.970 -0.334 H23 J82 47 J82 H24 H24 H 0 1 N N N -30.039 18.449 21.119 7.041 1.528 -0.274 H24 J82 48 # 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 J82 C1 N2 SING N N 1 J82 C1 N8 SING N N 2 J82 C1 C12 DOUB N N 3 J82 N2 C3 SING N N 4 J82 N2 C7 SING N N 5 J82 C3 C4 SING N N 6 J82 C4 O5 SING N N 7 J82 O5 C6 SING N N 8 J82 C6 C7 SING N N 9 J82 N8 C9 DOUB N N 10 J82 C9 N10 SING N N 11 J82 C9 C14 SING N N 12 J82 N10 C11 SING N N 13 J82 C11 C12 SING N N 14 J82 C11 O13 DOUB N N 15 J82 C14 C15 SING N N 16 J82 C15 O16 DOUB N N 17 J82 C15 N17 SING N N 18 J82 N17 C19 SING N N 19 J82 N17 C21 SING N N 20 J82 C18 C19 SING N N 21 J82 C18 C20 SING N N 22 J82 C19 C26 SING N N 23 J82 C20 C21 SING Y N 24 J82 C20 C25 DOUB Y N 25 J82 C21 C22 DOUB Y N 26 J82 C22 C23 SING Y N 27 J82 C23 C24 DOUB Y N 28 J82 C24 C25 SING Y N 29 J82 C12 H12 SING N N 30 J82 C3 H31C SING N N 31 J82 C3 H32C SING N N 32 J82 C7 H71C SING N N 33 J82 C7 H72C SING N N 34 J82 C4 H41C SING N N 35 J82 C4 H42C SING N N 36 J82 C6 H61C SING N N 37 J82 C6 H62C SING N N 38 J82 N10 H10 SING N N 39 J82 C14 H141 SING N N 40 J82 C14 H142 SING N N 41 J82 C19 H19 SING N N 42 J82 C18 H181 SING N N 43 J82 C18 H182 SING N N 44 J82 C26 H261 SING N N 45 J82 C26 H262 SING N N 46 J82 C26 H263 SING N N 47 J82 C25 H25 SING N N 48 J82 C22 H22 SING N N 49 J82 C23 H23 SING N N 50 J82 C24 H24 SING N N 51 # 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 J82 SMILES ACDLabs 12.01 "O=C1C=C(N=C(N1)CC(=O)N3c2ccccc2CC3C)N4CCOCC4" J82 InChI InChI 1.03 "InChI=1S/C19H22N4O3/c1-13-10-14-4-2-3-5-15(14)23(13)19(25)11-16-20-17(12-18(24)21-16)22-6-8-26-9-7-22/h2-5,12-13H,6-11H2,1H3,(H,20,21,24)/t13-/m0/s1" J82 InChIKey InChI 1.03 UAXHPOBBKRWJGA-ZDUSSCGKSA-N J82 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4" J82 SMILES CACTVS 3.385 "C[CH]1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4" J82 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4" J82 SMILES "OpenEye OEToolkits" 1.9.2 "CC1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4" # 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 J82 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{2-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-2-oxoethyl}-6-(morpholin-4-yl)pyrimidin-4(3H)-one" J82 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxidanylidene-ethyl]-4-morpholin-4-yl-1H-pyrimidin-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J82 "Create component" 2013-03-22 EBI J82 "Initial release" 2014-01-15 RCSB J82 "Modify descriptor" 2014-09-05 RCSB #