data_F1J # _chem_comp.id F1J _chem_comp.name "(2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 F N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(2-mercapto-ethyl)-amide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-19 _chem_comp.pdbx_modified_date 2020-06-17 _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 297.392 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F1J _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 2ZJJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 F1J C15 C15 C 0 1 N N N 18.836 29.852 25.364 2.671 0.978 0.090 C15 F1J 1 F1J C12 C12 C 0 1 Y N N 21.732 35.182 28.597 -5.477 0.212 -0.512 C12 F1J 2 F1J C13 C13 C 0 1 Y N N 21.880 33.818 28.852 -4.186 0.329 -0.990 C13 F1J 3 F1J C11 C11 C 0 1 Y N N 20.467 35.769 28.653 -5.820 -0.857 0.299 C11 F1J 4 F1J C10 C10 C 0 1 Y N N 19.347 34.999 28.965 -4.868 -1.806 0.631 C10 F1J 5 F1J C9 C9 C 0 1 Y N N 19.498 33.638 29.224 -3.577 -1.687 0.151 C9 F1J 6 F1J C8 C8 C 0 1 Y N N 20.762 33.044 29.165 -3.236 -0.619 -0.659 C8 F1J 7 F1J C7 C7 C 0 1 N N N 20.932 31.564 29.441 -1.829 -0.491 -1.182 C7 F1J 8 F1J C4 C4 C 0 1 N N N 20.086 30.596 27.392 0.402 0.238 -0.585 C4 F1J 9 F1J C5 C5 C 0 1 N N S 18.783 29.994 26.858 1.213 0.995 0.470 C5 F1J 10 F1J C2 C2 C 0 1 N N N 19.759 29.489 29.505 -1.495 1.680 -0.161 C2 F1J 11 F1J C1 C1 C 0 1 N N N 18.475 28.868 28.960 -0.684 2.437 0.894 C1 F1J 12 F1J O17 O17 O 0 1 N N N 19.053 28.763 24.855 3.170 1.945 -0.444 O17 F1J 13 F1J N16 N16 N 0 1 N N N 18.631 30.961 24.652 3.423 -0.111 0.350 N16 F1J 14 F1J C18 C18 C 0 1 N N N 18.699 30.986 23.201 4.840 -0.127 -0.018 C18 F1J 15 F1J C19 C19 C 0 1 N N N 20.114 31.248 22.696 5.456 -1.469 0.384 C19 F1J 16 F1J S20 S20 S 0 1 N N N 20.425 33.032 22.689 7.212 -1.490 -0.072 S20 F1J 17 F1J N6 N6 N 0 1 N N N 18.504 28.725 27.514 0.742 2.385 0.542 N6 F1J 18 F1J N3 N3 N 0 1 N N N 19.864 30.778 28.828 -1.024 0.290 -0.233 N3 F1J 19 F1J F14 F14 F 0 1 N N N 20.322 37.083 28.410 -7.082 -0.973 0.767 F14 F1J 20 F1J H12 H12 H 0 1 N N N 22.596 35.783 28.356 -6.218 0.955 -0.768 H12 F1J 21 F1J H13 H13 H 0 1 N N N 22.858 33.362 28.807 -3.918 1.163 -1.623 H13 F1J 22 F1J H10 H10 H 0 1 N N N 18.369 35.455 29.006 -5.134 -2.640 1.263 H10 F1J 23 F1J H9 H9 H 0 1 N N N 18.634 33.039 29.472 -2.835 -2.427 0.409 H9 F1J 24 F1J H7 H7 H 0 1 N N N 21.896 31.235 29.027 -1.392 -1.482 -1.299 H7 F1J 25 F1J H7A H7A H 0 1 N N N 20.895 31.409 30.529 -1.845 0.016 -2.147 H7A F1J 26 F1J H4 H4 H 0 1 N N N 20.935 29.921 27.208 0.553 0.700 -1.561 H4 F1J 27 F1J H4A H4A H 0 1 N N N 20.334 31.544 26.893 0.731 -0.801 -0.620 H4A F1J 28 F1J H5 H5 H 0 1 N N N 17.954 30.678 27.091 1.084 0.516 1.440 H5 F1J 29 F1J H2 H2 H 0 1 N N N 19.704 29.618 30.596 -2.550 1.692 0.113 H2 F1J 30 F1J H2A H2A H 0 1 N N N 20.637 28.852 29.322 -1.366 2.159 -1.132 H2A F1J 31 F1J H1 H1 H 0 1 N N N 18.351 27.871 29.408 -1.013 3.476 0.929 H1 F1J 32 F1J H1A H1A H 0 1 N N N 17.640 29.536 29.218 -0.835 1.974 1.869 H1A F1J 33 F1J HN16 HN16 H 0 0 N N N 18.422 31.810 25.137 3.024 -0.883 0.782 HN16 F1J 34 F1J H18 H18 H 0 1 N N N 18.365 30.011 22.817 4.937 0.008 -1.096 H18 F1J 35 F1J H18A H18A H 0 0 N N N 18.055 31.803 22.845 5.359 0.680 0.498 H18A F1J 36 F1J H19 H19 H 0 1 N N N 20.839 30.751 23.357 5.359 -1.604 1.461 H19 F1J 37 F1J H19A H19A H 0 0 N N N 20.221 30.851 21.676 4.937 -2.276 -0.132 H19A F1J 38 F1J HS20 HS20 H 0 0 N N N 20.500 33.464 23.913 7.616 -2.706 0.334 HS20 F1J 39 F1J HN6 HN6 H 0 1 N N N 17.613 28.392 27.205 1.295 2.921 1.194 HN6 F1J 40 # # 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 F1J C15 C5 SING N N 1 F1J C15 O17 DOUB N N 2 F1J C15 N16 SING N N 3 F1J C12 C13 DOUB Y N 4 F1J C12 C11 SING Y N 5 F1J C13 C8 SING Y N 6 F1J C11 C10 DOUB Y N 7 F1J C11 F14 SING N N 8 F1J C10 C9 SING Y N 9 F1J C9 C8 DOUB Y N 10 F1J C8 C7 SING N N 11 F1J C7 N3 SING N N 12 F1J C4 C5 SING N N 13 F1J C4 N3 SING N N 14 F1J C5 N6 SING N N 15 F1J C2 C1 SING N N 16 F1J C2 N3 SING N N 17 F1J C1 N6 SING N N 18 F1J N16 C18 SING N N 19 F1J C18 C19 SING N N 20 F1J C19 S20 SING N N 21 F1J C12 H12 SING N N 22 F1J C13 H13 SING N N 23 F1J C10 H10 SING N N 24 F1J C9 H9 SING N N 25 F1J C7 H7 SING N N 26 F1J C7 H7A SING N N 27 F1J C4 H4 SING N N 28 F1J C4 H4A SING N N 29 F1J C5 H5 SING N N 30 F1J C2 H2 SING N N 31 F1J C2 H2A SING N N 32 F1J C1 H1 SING N N 33 F1J C1 H1A SING N N 34 F1J N16 HN16 SING N N 35 F1J C18 H18 SING N N 36 F1J C18 H18A SING N N 37 F1J C19 H19 SING N N 38 F1J C19 H19A SING N N 39 F1J S20 HS20 SING N N 40 F1J N6 HN6 SING N N 41 # # 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 F1J SMILES ACDLabs 10.04 "Fc1ccc(cc1)CN2CC(NCC2)C(=O)NCCS" F1J SMILES_CANONICAL CACTVS 3.341 "Fc1ccc(CN2CCN[C@@H](C2)C(=O)NCCS)cc1" F1J SMILES CACTVS 3.341 "Fc1ccc(CN2CCN[CH](C2)C(=O)NCCS)cc1" F1J SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[N@@]2CCN[C@@H](C2)C(=O)NCCS)F" F1J SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CN2CCNC(C2)C(=O)NCCS)F" F1J InChI InChI 1.03 "InChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1" F1J InChIKey InChI 1.03 CEXXKSSFAKABEN-ZDUSSCGKSA-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 F1J "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide" F1J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4R)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-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 F1J "Create component" 2008-03-19 PDBJ F1J "Modify aromatic_flag" 2011-06-04 RCSB F1J "Modify descriptor" 2011-06-04 RCSB F1J "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id F1J _pdbx_chem_comp_synonyms.name "4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(2-mercapto-ethyl)-amide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##