data_L3L # _chem_comp.id L3L _chem_comp.name 3-oxo-2-piperidin-4-yl-2,3-dihydro-1H-isoindole-4-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-21 _chem_comp.pdbx_modified_date 2011-06-04 _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 259.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L3L _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 3L3L _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 L3L C1 C1 C 0 1 Y N N -28.708 65.112 24.291 -3.737 1.847 0.000 C1 L3L 1 L3L C2 C2 C 0 1 Y N N -27.841 65.955 23.621 -3.800 0.466 -0.001 C2 L3L 2 L3L C3 C3 C 0 1 Y N N -28.264 64.335 25.342 -2.510 2.490 0.002 C3 L3L 3 L3L C4 C4 C 0 1 Y N N -26.072 65.225 25.019 -1.383 0.366 0.001 C4 L3L 4 L3L C5 C5 C 0 1 Y N N -26.512 66.022 23.980 -2.629 -0.287 -0.001 C5 L3L 5 L3L C6 C6 C 0 1 Y N N -26.934 64.400 25.688 -1.342 1.758 0.001 C6 L3L 6 L3L C7 C7 C 0 1 N N N -24.741 65.073 25.617 0.004 -0.140 0.000 C7 L3L 7 L3L C8 C8 C 0 1 N N N -25.670 66.950 23.216 -2.695 -1.765 -0.001 C8 L3L 8 L3L C9 C9 C 0 1 N N N -26.255 63.659 26.781 0.116 2.143 0.002 C9 L3L 9 L3L C10 C10 C 0 1 N N N -23.355 62.467 27.214 2.786 0.010 -1.248 C10 L3L 10 L3L C11 C11 C 0 1 N N N -24.277 63.838 29.015 2.784 -0.000 1.247 C11 L3L 11 L3L C12 C12 C 0 1 N N N -22.183 62.154 28.110 4.306 -0.163 -1.211 C12 L3L 12 L3L C13 C13 C 0 1 N N N -23.085 63.446 29.853 4.305 -0.173 1.212 C13 L3L 13 L3L C14 C14 C 0 1 N N N -23.864 63.841 27.566 2.333 0.768 0.002 C14 L3L 14 L3L N15 N15 N 0 1 N N N -22.664 62.106 29.477 4.687 -0.905 -0.002 N15 L3L 15 L3L N16 N16 N 0 1 N N N -24.940 64.250 26.702 0.873 0.886 0.002 N16 L3L 16 L3L N17 N17 N 0 1 N N N -24.329 66.895 23.485 -3.891 -2.386 -0.002 N17 L3L 17 L3L O18 O18 O 0 1 N N N -23.692 65.538 25.191 0.316 -1.314 -0.001 O18 L3L 18 L3L O19 O19 O 0 1 N N N -26.205 67.703 22.416 -1.671 -2.420 -0.000 O19 L3L 19 L3L H1 H1 H 0 1 N N N -29.744 65.061 23.989 -4.648 2.427 -0.004 H1 L3L 20 L3L H2 H2 H 0 1 N N N -28.208 66.566 22.810 -4.759 -0.029 -0.002 H2 L3L 21 L3L H3 H3 H 0 1 N N N -28.944 63.691 25.880 -2.469 3.570 0.002 H3 L3L 22 L3L H10 H10 H 0 1 N N N -23.038 62.444 26.161 2.506 0.574 -2.138 H10 L3L 23 L3L H10A H10A H 0 0 N N N -24.151 61.723 27.365 2.309 -0.970 -1.272 H10A L3L 24 L3L H11 H11 H 0 1 N N N -25.093 63.116 29.168 2.307 -0.980 1.263 H11 L3L 25 L3L H11A H11A H 0 0 N N N -24.623 64.841 29.306 2.502 0.557 2.141 H11A L3L 26 L3L H12 H12 H 0 1 N N N -21.746 61.184 27.831 4.631 -0.715 -2.093 H12 L3L 27 L3L H12A H12A H 0 0 N N N -21.415 62.935 28.010 4.783 0.817 -1.201 H12A L3L 28 L3L H13 H13 H 0 1 N N N -22.262 64.155 29.680 4.781 0.807 1.211 H13 L3L 29 L3L H13A H13A H 0 0 N N N -23.360 63.462 30.918 4.627 -0.732 2.090 H13A L3L 30 L3L H14 H14 H 0 1 N N N -23.062 64.579 27.416 2.780 1.763 0.007 H14 L3L 31 L3L HN15 HN15 H 0 0 N N N -23.436 61.474 29.545 4.289 -1.832 -0.007 HN15 L3L 32 L3L HN17 HN17 H 0 0 N N N -23.698 67.506 23.008 -4.709 -1.865 -0.002 HN17 L3L 33 L3L HN1A HN1A H 0 0 N N N -23.981 66.243 24.159 -3.934 -3.355 -0.002 HN1A L3L 34 L3L H9 H9 H 0 1 N N N -26.733 63.811 27.760 0.352 2.722 -0.891 H9 L3L 35 L3L H17 H17 H 0 1 N N N -26.244 62.572 26.616 0.350 2.721 0.896 H17 L3L 36 # 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 L3L C1 C2 DOUB Y N 1 L3L C1 C3 SING Y N 2 L3L C1 H1 SING N N 3 L3L C2 C5 SING Y N 4 L3L C2 H2 SING N N 5 L3L C3 C6 DOUB Y N 6 L3L C3 H3 SING N N 7 L3L C4 C5 DOUB Y N 8 L3L C4 C6 SING Y N 9 L3L C4 C7 SING N N 10 L3L C5 C8 SING N N 11 L3L C6 C9 SING N N 12 L3L C7 N16 SING N N 13 L3L C7 O18 DOUB N N 14 L3L C8 N17 SING N N 15 L3L C8 O19 DOUB N N 16 L3L C9 N16 SING N N 17 L3L C10 C12 SING N N 18 L3L C10 C14 SING N N 19 L3L C10 H10 SING N N 20 L3L C10 H10A SING N N 21 L3L C11 C13 SING N N 22 L3L C11 C14 SING N N 23 L3L C11 H11 SING N N 24 L3L C11 H11A SING N N 25 L3L C12 N15 SING N N 26 L3L C12 H12 SING N N 27 L3L C12 H12A SING N N 28 L3L C13 N15 SING N N 29 L3L C13 H13 SING N N 30 L3L C13 H13A SING N N 31 L3L C14 N16 SING N N 32 L3L C14 H14 SING N N 33 L3L N15 HN15 SING N N 34 L3L N17 HN17 SING N N 35 L3L N17 HN1A SING N N 36 L3L C9 H9 SING N N 37 L3L C9 H17 SING N N 38 # 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 L3L SMILES_CANONICAL CACTVS 3.352 "NC(=O)c1cccc2CN(C3CCNCC3)C(=O)c12" L3L SMILES CACTVS 3.352 "NC(=O)c1cccc2CN(C3CCNCC3)C(=O)c12" L3L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(c(c1)C(=O)N)C(=O)N(C2)C3CCNCC3" L3L SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(c(c1)C(=O)N)C(=O)N(C2)C3CCNCC3" L3L InChI InChI 1.03 "InChI=1S/C14H17N3O2/c15-13(18)11-3-1-2-9-8-17(14(19)12(9)11)10-4-6-16-7-5-10/h1-3,10,16H,4-8H2,(H2,15,18)" L3L InChIKey InChI 1.03 KISOFIKBJFDVKM-UHFFFAOYSA-N # 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 L3L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 3-oxo-2-piperidin-4-yl-1H-isoindole-4-carboxamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L3L "Create component" 2010-01-21 RCSB L3L "Modify descriptor" 2011-06-04 RCSB #