data_8GS # _chem_comp.id 8GS _chem_comp.name "2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-05 _chem_comp.pdbx_modified_date 2017-06-02 _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 319.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8GS _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 5UP3 _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 8GS C5 C1 C 0 1 Y N N 3.360 9.387 20.905 4.715 1.312 0.034 C5 8GS 1 8GS C8 C2 C 0 1 Y N N 3.013 7.544 22.003 3.334 -0.366 -0.000 C8 8GS 2 8GS C10 C3 C 0 1 Y N N 3.175 5.212 22.931 2.208 -2.580 -0.042 C10 8GS 3 8GS C13 C4 C 0 1 Y N N 1.378 5.913 24.853 -0.204 -1.301 -0.032 C13 8GS 4 8GS C17 C5 C 0 1 Y N N -0.943 7.965 26.865 -3.108 1.048 -0.062 C17 8GS 5 8GS C20 C6 C 0 1 Y N N -2.361 7.781 29.194 -5.865 0.836 0.047 C20 8GS 6 8GS C21 C7 C 0 1 Y N N -1.602 6.689 28.802 -5.096 -0.309 0.086 C21 8GS 7 8GS C22 C8 C 0 1 Y N N -0.884 6.775 27.608 -3.704 -0.212 0.032 C22 8GS 8 8GS C1 C9 C 0 1 N N N 3.147 10.940 23.430 2.333 2.797 1.297 C1 8GS 9 8GS C2 C10 C 0 1 N N N 2.244 9.741 23.120 2.270 1.937 0.033 C2 8GS 10 8GS C3 C11 C 0 1 N N N 0.873 10.254 22.718 2.343 2.838 -1.201 C3 8GS 11 8GS N4 N1 N 0 1 Y N N 2.834 8.913 22.056 3.397 1.001 0.023 N4 8GS 12 8GS N6 N2 N 0 1 Y N N 3.817 8.381 20.215 5.385 0.190 0.013 N6 8GS 13 8GS N7 N3 N 0 1 Y N N 3.613 7.299 20.866 4.573 -0.807 -0.011 N7 8GS 14 8GS C9 C12 C 0 1 Y N N 2.635 6.501 22.989 2.106 -1.190 -0.020 C9 8GS 15 8GS C11 C13 C 0 1 Y N N 2.789 4.266 23.876 1.051 -3.342 -0.060 C11 8GS 16 8GS C12 C14 C 0 1 Y N N 1.878 4.612 24.866 -0.172 -2.692 -0.055 C12 8GS 17 8GS N14 N4 N 0 1 Y N N 1.770 6.791 23.943 0.916 -0.599 -0.015 N14 8GS 18 8GS N15 N5 N 0 1 N N N 0.483 6.404 25.796 -1.430 -0.640 -0.026 N15 8GS 19 8GS C16 C15 C 0 1 N N N -0.064 7.753 25.677 -1.619 0.812 -0.108 C16 8GS 20 8GS C18 C16 C 0 1 Y N N -1.705 9.041 27.260 -3.884 2.183 -0.101 C18 8GS 21 8GS C19 C17 C 0 1 Y N N -2.418 8.947 28.437 -5.265 2.079 -0.046 C19 8GS 22 8GS C23 C18 C 0 1 N N N 0.009 5.822 26.919 -2.636 -1.229 0.053 C23 8GS 23 8GS O24 O1 O 0 1 N N N 0.258 4.688 27.313 -2.820 -2.428 0.132 O24 8GS 24 8GS H1 H1 H 0 1 N N N 3.396 10.425 20.607 5.136 2.306 0.052 H1 8GS 25 8GS H2 H2 H 0 1 N N N 3.885 4.953 22.160 3.177 -3.057 -0.050 H2 8GS 26 8GS H3 H3 H 0 1 N N N -2.924 7.725 30.114 -6.942 0.762 0.089 H3 8GS 27 8GS H4 H4 H 0 1 N N N -1.567 5.794 29.405 -5.569 -1.277 0.159 H4 8GS 28 8GS H5 H5 H 0 1 N N N 2.691 11.547 24.226 3.269 3.355 1.310 H5 8GS 29 8GS H6 H6 H 0 1 N N N 4.132 10.581 23.762 1.494 3.493 1.305 H6 8GS 30 8GS H7 H7 H 0 1 N N N 3.266 11.553 22.524 2.280 2.155 2.176 H7 8GS 31 8GS H8 H8 H 0 1 N N N 2.140 9.138 24.034 1.334 1.378 0.020 H8 8GS 32 8GS H9 H9 H 0 1 N N N 0.458 10.868 23.531 3.279 3.397 -1.188 H9 8GS 33 8GS H10 H10 H 0 1 N N N 0.962 10.864 21.807 2.299 2.225 -2.102 H10 8GS 34 8GS H11 H11 H 0 1 N N N 0.205 9.402 22.525 1.505 3.534 -1.193 H11 8GS 35 8GS H12 H12 H 0 1 N N N 3.196 3.266 23.840 1.102 -4.421 -0.078 H12 8GS 36 8GS H13 H13 H 0 1 N N N 1.569 3.900 25.617 -1.091 -3.259 -0.069 H13 8GS 37 8GS H14 H14 H 0 1 N N N 0.750 8.493 25.671 -1.204 1.193 -1.041 H14 8GS 38 8GS H15 H15 H 0 1 N N N -0.650 7.844 24.751 -1.140 1.300 0.742 H15 8GS 39 8GS H16 H16 H 0 1 N N N -1.744 9.939 26.662 -3.418 3.154 -0.173 H16 8GS 40 8GS H17 H17 H 0 1 N N N -3.021 9.779 28.771 -5.873 2.970 -0.076 H17 8GS 41 # 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 8GS N6 N7 SING Y N 1 8GS N6 C5 DOUB Y N 2 8GS N7 C8 DOUB Y N 3 8GS C5 N4 SING Y N 4 8GS C8 N4 SING Y N 5 8GS C8 C9 SING N N 6 8GS N4 C2 SING N N 7 8GS C3 C2 SING N N 8 8GS C10 C9 DOUB Y N 9 8GS C10 C11 SING Y N 10 8GS C9 N14 SING Y N 11 8GS C2 C1 SING N N 12 8GS C11 C12 DOUB Y N 13 8GS N14 C13 DOUB Y N 14 8GS C13 C12 SING Y N 15 8GS C13 N15 SING N N 16 8GS C16 N15 SING N N 17 8GS C16 C17 SING N N 18 8GS N15 C23 SING N N 19 8GS C17 C18 DOUB Y N 20 8GS C17 C22 SING Y N 21 8GS C23 O24 DOUB N N 22 8GS C23 C22 SING N N 23 8GS C18 C19 SING Y N 24 8GS C22 C21 DOUB Y N 25 8GS C19 C20 DOUB Y N 26 8GS C21 C20 SING Y N 27 8GS C5 H1 SING N N 28 8GS C10 H2 SING N N 29 8GS C20 H3 SING N N 30 8GS C21 H4 SING N N 31 8GS C1 H5 SING N N 32 8GS C1 H6 SING N N 33 8GS C1 H7 SING N N 34 8GS C2 H8 SING N N 35 8GS C3 H9 SING N N 36 8GS C3 H10 SING N N 37 8GS C3 H11 SING N N 38 8GS C11 H12 SING N N 39 8GS C12 H13 SING N N 40 8GS C16 H14 SING N N 41 8GS C16 H15 SING N N 42 8GS C18 H16 SING N N 43 8GS C19 H17 SING N N 44 # 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 8GS SMILES ACDLabs 12.01 "c4n(c(c3cccc(N2C(c1c(cccc1)C2)=O)n3)nn4)C(C)C" 8GS InChI InChI 1.03 "InChI=1S/C18H17N5O/c1-12(2)23-11-19-21-17(23)15-8-5-9-16(20-15)22-10-13-6-3-4-7-14(13)18(22)24/h3-9,11-12H,10H2,1-2H3" 8GS InChIKey InChI 1.03 NDBJFFCSTXBTFV-UHFFFAOYSA-N 8GS SMILES_CANONICAL CACTVS 3.385 "CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=O" 8GS SMILES CACTVS 3.385 "CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=O" 8GS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=O" 8GS SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)n1cnnc1c2cccc(n2)N3Cc4ccccc4C3=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 8GS "SYSTEMATIC NAME" ACDLabs 12.01 "2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one" 8GS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]-3~{H}-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 8GS "Create component" 2017-02-05 RCSB 8GS "Initial release" 2017-06-07 RCSB #