data_L7S # _chem_comp.id L7S _chem_comp.name "3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-02 _chem_comp.pdbx_modified_date 2015-02-27 _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 246.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L7S _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 4US2 _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 L7S C C C 0 1 N N N 67.547 63.390 53.879 -4.021 1.892 -0.518 C L7S 1 L7S N N N 0 1 N N N 66.673 61.047 53.862 -2.863 -0.254 -0.322 N L7S 2 L7S O O O 0 1 N N N 68.634 59.992 54.453 -3.770 -0.812 1.680 O L7S 3 L7S C1 C1 C 0 1 N N N 66.852 62.292 54.641 -4.049 0.404 -0.875 C1 L7S 4 L7S N1 N1 N 0 1 N N N 64.583 56.485 47.654 5.290 0.484 0.036 N1 L7S 5 L7S O1 O1 O 0 1 N N N 64.578 61.491 53.003 -1.517 0.049 -2.121 O1 L7S 6 L7S C2 C2 C 0 1 N N N 67.647 60.072 53.744 -2.841 -0.797 0.902 C2 L7S 7 L7S O2 O2 O 0 1 N N N 65.263 55.224 49.410 4.394 -1.409 -0.703 O2 L7S 8 L7S C3 C3 C 0 1 N N N 67.189 59.030 52.720 -1.472 -1.389 1.159 C3 L7S 9 L7S C4 C4 C 0 1 N N R 65.660 59.289 52.721 -0.699 -1.091 -0.142 C4 L7S 10 L7S C5 C5 C 0 1 N N N 65.510 60.727 53.195 -1.714 -0.366 -0.999 C5 L7S 11 L7S C6 C6 C 0 1 Y N N 64.676 58.884 51.634 0.491 -0.209 0.138 C6 L7S 12 L7S C7 C7 C 0 1 Y N N 63.308 59.059 51.842 0.306 1.044 0.693 C7 L7S 13 L7S C8 C8 C 0 1 Y N N 62.383 58.314 51.127 1.393 1.860 0.953 C8 L7S 14 L7S C9 C9 C 0 1 Y N N 62.812 57.401 50.179 2.669 1.427 0.661 C9 L7S 15 L7S C10 C10 C 0 1 Y N N 64.171 57.260 49.910 2.863 0.163 0.101 C10 L7S 16 L7S C11 C11 C 0 1 Y N N 65.089 58.034 50.615 1.763 -0.657 -0.154 C11 L7S 17 L7S C12 C12 C 0 1 N N N 64.698 56.237 48.959 4.228 -0.308 -0.216 C12 L7S 18 L7S H H H 0 1 N N N 67.643 64.278 54.521 -3.123 2.349 -0.936 H L7S 19 L7S HA HA H 0 1 N N N 68.547 63.048 53.574 -4.903 2.381 -0.930 HA L7S 20 L7S HB HB H 0 1 N N N 66.959 63.645 52.985 -4.015 2.005 0.566 HB L7S 21 L7S H1 H1 H 0 1 N N N 67.448 62.059 55.535 -4.946 -0.053 -0.458 H1 L7S 22 L7S H1A H1A H 0 1 N N N 65.860 62.656 54.946 -4.055 0.291 -1.959 H1A L7S 23 L7S HN1 HN1 H 0 1 N N N 64.960 55.842 46.988 6.185 0.175 -0.171 HN1 L7S 24 L7S HN1A HN1A H 0 0 N N N 64.119 57.314 47.342 5.157 1.363 0.425 HN1A L7S 25 L7S H3 H3 H 0 1 N N N 67.631 59.212 51.729 -0.996 -0.900 2.009 H3 L7S 26 L7S H3A H3A H 0 1 N N N 67.428 58.007 53.046 -1.544 -2.464 1.324 H3A L7S 27 L7S H4 H4 H 0 1 N N N 65.318 58.708 53.590 -0.387 -2.017 -0.624 H4 L7S 28 L7S H7 H7 H 0 1 N N N 62.966 59.782 52.567 -0.692 1.388 0.924 H7 L7S 29 L7S H8 H8 H 0 1 N N N 61.327 58.446 51.310 1.242 2.837 1.387 H8 L7S 30 L7S H9 H9 H 0 1 N N N 62.092 56.797 49.647 3.517 2.064 0.864 H9 L7S 31 L7S H11 H11 H 0 1 N N N 66.138 57.973 50.366 1.906 -1.638 -0.583 H11 L7S 32 # 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 L7S C C1 SING N N 1 L7S N C1 SING N N 2 L7S N C2 SING N N 3 L7S N C5 SING N N 4 L7S O C2 DOUB N N 5 L7S N1 C12 SING N N 6 L7S O1 C5 DOUB N N 7 L7S C2 C3 SING N N 8 L7S O2 C12 DOUB N N 9 L7S C3 C4 SING N N 10 L7S C4 C5 SING N N 11 L7S C4 C6 SING N N 12 L7S C6 C7 DOUB Y N 13 L7S C6 C11 SING Y N 14 L7S C7 C8 SING Y N 15 L7S C8 C9 DOUB Y N 16 L7S C9 C10 SING Y N 17 L7S C10 C11 DOUB Y N 18 L7S C10 C12 SING N N 19 L7S C H SING N N 20 L7S C HA SING N N 21 L7S C HB SING N N 22 L7S C1 H1 SING N N 23 L7S C1 H1A SING N N 24 L7S N1 HN1 SING N N 25 L7S N1 HN1A SING N N 26 L7S C3 H3 SING N N 27 L7S C3 H3A SING N N 28 L7S C4 H4 SING N N 29 L7S C7 H7 SING N N 30 L7S C8 H8 SING N N 31 L7S C9 H9 SING N N 32 L7S C11 H11 SING N N 33 # 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 L7S SMILES ACDLabs 12.01 "O=C2N(C(=O)CC2c1cccc(C(=O)N)c1)CC" L7S InChI InChI 1.03 "InChI=1S/C13H14N2O3/c1-2-15-11(16)7-10(13(15)18)8-4-3-5-9(6-8)12(14)17/h3-6,10H,2,7H2,1H3,(H2,14,17)/t10-/m1/s1" L7S InChIKey InChI 1.03 XGUUYQHDALENIF-SNVBAGLBSA-N L7S SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)C[C@@H](C1=O)c2cccc(c2)C(N)=O" L7S SMILES CACTVS 3.385 "CCN1C(=O)C[CH](C1=O)c2cccc(c2)C(N)=O" L7S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN1C(=O)C[C@@H](C1=O)c2cccc(c2)C(=O)N" L7S SMILES "OpenEye OEToolkits" 1.7.6 "CCN1C(=O)CC(C1=O)c2cccc(c2)C(=O)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 L7S "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]benzamide" L7S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(3R)-1-ethyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L7S "Create component" 2014-07-02 EBI L7S "Initial release" 2015-03-04 RCSB #