data_F67 # _chem_comp.id F67 _chem_comp.name "(3R)-3-methyl-5-[(pyrimidin-4-yl)amino]-2,3-dihydro-1H-isoindol-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-02 _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 240.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F67 _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 6CK3 _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 F67 O1 O1 O 0 1 N N N 12.234 51.284 9.797 -4.729 0.629 0.501 O1 F67 1 F67 C16 C1 C 0 1 N N N 11.469 51.056 11.055 -3.723 0.057 0.127 C16 F67 2 F67 N15 N1 N 0 1 N N N 11.702 50.000 11.865 -3.680 -1.214 -0.306 N15 F67 3 F67 C14 C2 C 0 1 N N R 10.753 50.092 13.021 -2.296 -1.544 -0.666 C14 F67 4 F67 C18 C3 C 0 1 N N N 9.887 48.834 13.151 -1.789 -2.701 0.196 C18 F67 5 F67 C10 C4 C 0 1 Y N N 9.950 51.292 12.782 -1.483 -0.302 -0.397 C10 F67 6 F67 C9 C5 C 0 1 Y N N 8.914 51.836 13.557 -0.152 -0.002 -0.536 C9 F67 7 F67 C11 C6 C 0 1 Y N N 10.377 51.953 11.539 -2.380 0.661 0.081 C11 F67 8 F67 C12 C7 C 0 1 Y N N 9.763 53.111 11.099 -1.910 1.934 0.416 C12 F67 9 F67 C13 C8 C 0 1 Y N N 8.727 53.615 11.893 -0.574 2.233 0.270 C13 F67 10 F67 C8 C9 C 0 1 Y N N 8.286 53.025 13.105 0.314 1.266 -0.194 C8 F67 11 F67 N7 N2 N 0 1 N N N 7.270 53.597 13.862 1.664 1.574 -0.338 N7 F67 12 F67 C3 C10 C 0 1 Y N N 6.443 54.685 13.582 2.626 0.603 -0.102 C3 F67 13 F67 N2 N3 N 0 1 Y N N 6.381 55.319 12.359 2.279 -0.590 0.373 N2 F67 14 F67 C4 C11 C 0 1 Y N N 5.591 55.194 14.582 3.973 0.860 -0.364 C4 F67 15 F67 C5 C12 C 0 1 Y N N 4.734 56.279 14.294 4.892 -0.139 -0.112 C5 F67 16 F67 N6 N4 N 0 1 Y N N 4.727 56.832 13.055 4.470 -1.300 0.367 N6 F67 17 F67 C1 C13 C 0 1 Y N N 5.555 56.367 12.102 3.190 -1.514 0.599 C1 F67 18 F67 H1 H1 H 0 1 N N N 12.386 49.285 11.719 -4.438 -1.815 -0.371 H1 F67 19 F67 H2 H2 H 0 1 N N N 11.330 50.216 13.949 -2.236 -1.809 -1.722 H2 F67 20 F67 H3 H3 H 0 1 N N N 9.207 48.943 14.009 -2.403 -3.584 0.016 H3 F67 21 F67 H4 H4 H 0 1 N N N 9.298 48.698 12.232 -0.753 -2.920 -0.062 H4 F67 22 F67 H5 H5 H 0 1 N N N 10.534 47.958 13.305 -1.851 -2.424 1.249 H5 F67 23 F67 H6 H6 H 0 1 N N N 8.602 51.361 14.475 0.534 -0.748 -0.909 H6 F67 24 F67 H7 H7 H 0 1 N N N 10.068 53.603 10.187 -2.594 2.682 0.788 H7 F67 25 F67 H8 H8 H 0 1 N N N 8.230 54.514 11.560 -0.212 3.217 0.529 H8 F67 26 F67 H9 H9 H 0 1 N N N 7.106 53.160 14.746 1.932 2.467 -0.605 H9 F67 27 F67 H10 H10 H 0 1 N N N 5.593 54.755 15.569 4.288 1.817 -0.755 H10 F67 28 F67 H11 H11 H 0 1 N N N 4.083 56.669 15.062 5.943 0.024 -0.303 H11 F67 29 F67 H12 H12 H 0 1 N N N 5.563 56.830 11.126 2.880 -2.474 0.985 H12 F67 30 # 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 F67 O1 C16 DOUB N N 1 F67 C16 C11 SING N N 2 F67 C16 N15 SING N N 3 F67 C12 C11 DOUB Y N 4 F67 C12 C13 SING Y N 5 F67 C11 C10 SING Y N 6 F67 N15 C14 SING N N 7 F67 C13 C8 DOUB Y N 8 F67 C1 N2 DOUB Y N 9 F67 C1 N6 SING Y N 10 F67 N2 C3 SING Y N 11 F67 C10 C14 SING N N 12 F67 C10 C9 DOUB Y N 13 F67 C14 C18 SING N N 14 F67 N6 C5 DOUB Y N 15 F67 C8 C9 SING Y N 16 F67 C8 N7 SING N N 17 F67 C3 N7 SING N N 18 F67 C3 C4 DOUB Y N 19 F67 C5 C4 SING Y N 20 F67 N15 H1 SING N N 21 F67 C14 H2 SING N N 22 F67 C18 H3 SING N N 23 F67 C18 H4 SING N N 24 F67 C18 H5 SING N N 25 F67 C9 H6 SING N N 26 F67 C12 H7 SING N N 27 F67 C13 H8 SING N N 28 F67 N7 H9 SING N N 29 F67 C4 H10 SING N N 30 F67 C5 H11 SING N N 31 F67 C1 H12 SING N N 32 # 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 F67 SMILES ACDLabs 12.01 "O=C1c2c(C(N1)C)cc(cc2)Nc3ccncn3" F67 InChI InChI 1.03 "InChI=1S/C13H12N4O/c1-8-11-6-9(2-3-10(11)13(18)16-8)17-12-4-5-14-7-15-12/h2-8H,1H3,(H,16,18)(H,14,15,17)/t8-/m1/s1" F67 InChIKey InChI 1.03 OWEDOBFUVPKBNA-MRVPVSSYSA-N F67 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1NC(=O)c2ccc(Nc3ccncn3)cc12" F67 SMILES CACTVS 3.385 "C[CH]1NC(=O)c2ccc(Nc3ccncn3)cc12" F67 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1c2cc(ccc2C(=O)N1)Nc3ccncn3" F67 SMILES "OpenEye OEToolkits" 2.0.6 "CC1c2cc(ccc2C(=O)N1)Nc3ccncn3" # 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 F67 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-methyl-5-[(pyrimidin-4-yl)amino]-2,3-dihydro-1H-isoindol-1-one" F67 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-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 F67 "Create component" 2018-03-02 RCSB F67 "Initial release" 2018-05-09 RCSB #