data_F4J # _chem_comp.id F4J _chem_comp.name "5-[(7H-purin-6-yl)amino]-1H-isoindol-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H8 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-27 _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 264.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F4J _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 6CJY _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 F4J O20 O1 O 0 1 N N N 12.967 50.276 10.892 -5.731 0.399 0.408 O20 F4J 1 F4J C17 C1 C 0 1 N N N 12.016 51.123 10.717 -4.700 -0.131 0.043 C17 F4J 2 F4J N18 N1 N 0 1 N N N 11.892 51.804 9.559 -4.590 -1.358 -0.499 N18 F4J 3 F4J C19 C2 C 0 1 N N N 10.718 52.707 9.683 -3.355 -1.652 -0.791 C19 F4J 4 F4J C13 C3 C 0 1 Y N N 10.184 52.463 11.013 -2.482 -0.521 -0.423 C13 F4J 5 F4J C12 C4 C 0 1 Y N N 9.074 53.059 11.614 -1.125 -0.278 -0.502 C12 F4J 6 F4J C14 C5 C 0 1 Y N N 10.971 51.454 11.736 -3.343 0.465 0.110 C14 F4J 7 F4J C15 C6 C 0 1 Y N N 10.621 51.077 13.033 -2.831 1.668 0.551 C15 F4J 8 F4J C16 C7 C 0 1 Y N N 9.494 51.709 13.608 -1.465 1.911 0.467 C16 F4J 9 F4J C11 C8 C 0 1 Y N N 8.722 52.682 12.928 -0.613 0.945 -0.046 C11 F4J 10 F4J N10 N2 N 0 1 N N N 7.645 53.230 13.587 0.753 1.196 -0.122 N10 F4J 11 F4J C1 C9 C 0 1 Y N N 6.816 54.260 13.170 1.660 0.170 0.095 C1 F4J 12 F4J N6 N3 N 0 1 Y N N 6.785 54.756 11.890 1.245 -1.034 0.483 N6 F4J 13 F4J C5 C10 C 0 1 Y N N 5.964 55.763 11.477 2.102 -2.016 0.691 C5 F4J 14 F4J N4 N4 N 0 1 Y N N 5.094 56.387 12.294 3.399 -1.869 0.533 N4 F4J 15 F4J C2 C11 C 0 1 Y N N 5.866 54.917 14.121 3.028 0.375 -0.093 C2 F4J 16 F4J N9 N5 N 0 1 Y N N 5.564 54.775 15.422 3.815 1.439 -0.478 N9 F4J 17 F4J C8 C12 C 0 1 Y N N 4.590 55.686 15.725 5.097 1.009 -0.472 C8 F4J 18 F4J N7 N6 N 0 1 Y N N 4.242 56.428 14.640 5.150 -0.242 -0.109 N7 F4J 19 F4J C3 C13 C 0 1 Y N N 4.995 56.013 13.603 3.907 -0.695 0.146 C3 F4J 20 F4J H1 H1 H 0 1 N N N 10.342 53.397 8.943 -3.021 -2.579 -1.234 H1 F4J 21 F4J H2 H2 H 0 1 N N N 8.493 53.798 11.082 -0.462 -1.025 -0.911 H2 F4J 22 F4J H3 H3 H 0 1 N N N 11.187 50.334 13.575 -3.490 2.420 0.960 H3 F4J 23 F4J H4 H4 H 0 1 N N N 9.209 51.437 14.613 -1.064 2.852 0.812 H4 F4J 24 F4J H5 H5 H 0 1 N N N 7.433 52.835 14.481 1.071 2.089 -0.326 H5 F4J 25 F4J H6 H6 H 0 1 N N N 6.014 56.076 10.444 1.724 -2.978 1.005 H6 F4J 26 F4J H7 H7 H 0 1 N N N 5.977 54.121 16.055 3.507 2.328 -0.711 H7 F4J 27 F4J H8 H8 H 0 1 N N N 4.151 55.802 16.705 5.954 1.615 -0.729 H8 F4J 28 # 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 F4J N18 C19 DOUB N N 1 F4J N18 C17 SING N N 2 F4J C19 C13 SING N N 3 F4J C17 O20 DOUB N N 4 F4J C17 C14 SING N N 5 F4J C13 C12 DOUB Y N 6 F4J C13 C14 SING Y N 7 F4J C5 N6 DOUB Y N 8 F4J C5 N4 SING Y N 9 F4J C12 C11 SING Y N 10 F4J C14 C15 DOUB Y N 11 F4J N6 C1 SING Y N 12 F4J N4 C3 DOUB Y N 13 F4J C11 N10 SING N N 14 F4J C11 C16 DOUB Y N 15 F4J C15 C16 SING Y N 16 F4J C1 N10 SING N N 17 F4J C1 C2 DOUB Y N 18 F4J C3 C2 SING Y N 19 F4J C3 N7 SING Y N 20 F4J C2 N9 SING Y N 21 F4J N7 C8 DOUB Y N 22 F4J N9 C8 SING Y N 23 F4J C19 H1 SING N N 24 F4J C12 H2 SING N N 25 F4J C15 H3 SING N N 26 F4J C16 H4 SING N N 27 F4J N10 H5 SING N N 28 F4J C5 H6 SING N N 29 F4J N9 H7 SING N N 30 F4J C8 H8 SING N N 31 # 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 F4J SMILES ACDLabs 12.01 "O=C1c2c(C=N1)cc(cc2)Nc3c4ncnc4ncn3" F4J InChI InChI 1.03 "InChI=1S/C13H8N6O/c20-13-9-2-1-8(3-7(9)4-14-13)19-12-10-11(16-5-15-10)17-6-18-12/h1-6H,(H2,15,16,17,18,19)" F4J InChIKey InChI 1.03 PQHXLRLXDDKGGR-UHFFFAOYSA-N F4J SMILES_CANONICAL CACTVS 3.385 "O=C1N=Cc2cc(Nc3ncnc4nc[nH]c34)ccc12" F4J SMILES CACTVS 3.385 "O=C1N=Cc2cc(Nc3ncnc4nc[nH]c34)ccc12" F4J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1Nc3c4c(nc[nH]4)ncn3)C=NC2=O" F4J SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1Nc3c4c(nc[nH]4)ncn3)C=NC2=O" # 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 F4J "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(7H-purin-6-yl)amino]-1H-isoindol-1-one" F4J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(7~{H}-purin-6-ylamino)isoindol-1-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 F4J "Create component" 2018-02-27 RCSB F4J "Initial release" 2018-05-09 RCSB #