data_H7S # _chem_comp.id H7S _chem_comp.name "(3S)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-13 _chem_comp.pdbx_modified_date 2019-12-27 _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 232.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H7S _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 6DQM _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 H7S C1 C1 C 0 1 N N S 40.216 -62.163 -30.087 1.332 0.679 -0.208 C1 H7S 1 H7S C2 C2 C 0 1 N N N 41.103 -61.031 -29.616 2.229 0.712 1.010 C2 H7S 2 H7S C4 C3 C 0 1 N N N 40.301 -61.824 -27.736 3.628 0.147 -0.662 C4 H7S 3 H7S C5 C4 C 0 1 N N N 39.538 -62.595 -28.791 2.290 0.292 -1.353 C5 H7S 4 H7S CG C5 C 0 1 Y N N 39.295 -61.781 -31.199 0.253 -0.361 -0.044 CG H7S 5 H7S CD1 C6 C 0 1 Y N N 38.632 -60.577 -31.354 0.436 -1.674 0.163 CD1 H7S 6 H7S NE1 N1 N 0 1 Y N N 37.926 -60.619 -32.533 -0.775 -2.303 0.263 NE1 H7S 7 H7S CE2 C7 C 0 1 Y N N 38.095 -61.802 -33.170 -1.793 -1.386 0.118 CE2 H7S 8 H7S CD2 C8 C 0 1 Y N N 39.005 -62.633 -32.350 -1.193 -0.129 -0.075 CD2 H7S 9 H7S CE3 C9 C 0 1 Y N N 39.390 -63.892 -32.721 -1.990 1.005 -0.252 CE3 H7S 10 H7S CZ3 C10 C 0 1 Y N N 38.879 -64.377 -33.916 -3.362 0.882 -0.235 CZ3 H7S 11 H7S CH2 C11 C 0 1 Y N N 38.009 -63.641 -34.723 -3.953 -0.361 -0.044 CH2 H7S 12 H7S CZ2 C12 C 0 1 Y N N 37.619 -62.358 -34.355 -3.180 -1.487 0.135 CZ2 H7S 13 H7S N3 N2 N 0 1 N N N 41.141 -60.989 -28.290 3.479 0.402 0.644 N3 H7S 14 H7S O6 O1 O 0 1 N N N 40.157 -61.964 -26.545 4.670 -0.153 -1.204 O6 H7S 15 H7S O7 O2 O 0 1 N N N 41.670 -60.241 -30.361 1.873 0.978 2.137 O7 H7S 16 H7S F8 F1 F 0 1 N N N 39.247 -65.607 -34.289 -4.136 1.976 -0.406 F8 H7S 17 H7S H1 H1 H 0 1 N N N 40.859 -62.987 -30.430 0.895 1.661 -0.389 H1 H7S 18 H7S H2 H2 H 0 1 N N N 38.473 -62.319 -28.790 1.986 -0.653 -1.804 H2 H7S 19 H7S H3 H3 H 0 1 N N N 39.635 -63.680 -28.636 2.329 1.081 -2.104 H3 H7S 20 H7S H4 H4 H 0 1 N N N 38.664 -59.745 -30.666 1.396 -2.162 0.239 H4 H7S 21 H7S H5 H5 H 0 1 N N N 37.359 -59.870 -32.877 -0.898 -3.254 0.412 H5 H7S 22 H7S H6 H6 H 0 1 N N N 40.060 -64.481 -32.112 -1.533 1.972 -0.400 H6 H7S 23 H7S H7 H7 H 0 1 N N N 37.636 -64.072 -35.640 -5.030 -0.445 -0.030 H7 H7S 24 H7S H8 H8 H 0 1 N N N 36.949 -61.794 -34.987 -3.650 -2.447 0.283 H8 H7S 25 H7S H9 H9 H 0 1 N N N 41.746 -60.385 -27.771 4.216 0.365 1.273 H9 H7S 26 # # 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 H7S CH2 CZ2 DOUB Y N 1 H7S CH2 CZ3 SING Y N 2 H7S CZ2 CE2 SING Y N 3 H7S F8 CZ3 SING N N 4 H7S CZ3 CE3 DOUB Y N 5 H7S CE2 NE1 SING Y N 6 H7S CE2 CD2 DOUB Y N 7 H7S CE3 CD2 SING Y N 8 H7S NE1 CD1 SING Y N 9 H7S CD2 CG SING Y N 10 H7S CD1 CG DOUB Y N 11 H7S CG C1 SING N N 12 H7S O7 C2 DOUB N N 13 H7S C1 C2 SING N N 14 H7S C1 C5 SING N N 15 H7S C2 N3 SING N N 16 H7S C5 C4 SING N N 17 H7S N3 C4 SING N N 18 H7S C4 O6 DOUB N N 19 H7S C1 H1 SING N N 20 H7S C5 H2 SING N N 21 H7S C5 H3 SING N N 22 H7S CD1 H4 SING N N 23 H7S NE1 H5 SING N N 24 H7S CE3 H6 SING N N 25 H7S CH2 H7 SING N N 26 H7S CZ2 H8 SING N N 27 H7S N3 H9 SING N N 28 # # 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 H7S SMILES ACDLabs 12.01 "C1(C(NC(=O)C1)=O)c2cnc3c2cc(cc3)F" H7S InChI InChI 1.03 "InChI=1S/C12H9FN2O2/c13-6-1-2-10-7(3-6)9(5-14-10)8-4-11(16)15-12(8)17/h1-3,5,8,14H,4H2,(H,15,16,17)/t8-/m0/s1" H7S InChIKey InChI 1.03 MXKLDYKORJEOPR-QMMMGPOBSA-N H7S SMILES_CANONICAL CACTVS 3.385 "Fc1ccc2[nH]cc([C@@H]3CC(=O)NC3=O)c2c1" H7S SMILES CACTVS 3.385 "Fc1ccc2[nH]cc([CH]3CC(=O)NC3=O)c2c1" H7S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1F)c(c[nH]2)[C@@H]3CC(=O)NC3=O" H7S SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1F)c(c[nH]2)C3CC(=O)NC3=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 H7S "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione" H7S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-3-(5-fluoranyl-1~{H}-indol-3-yl)pyrrolidine-2,5-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H7S "Create component" 2018-06-13 RCSB H7S "Initial release" 2020-01-01 RCSB ##