data_F1K # _chem_comp.id F1K _chem_comp.name "(2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H22 F N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-mercapto-propyl)-amide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-25 _chem_comp.pdbx_modified_date 2021-03-01 _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 311.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F1K _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 2ZJK _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 F1K C24 C24 C 0 1 Y N N -0.386 12.781 56.265 -4.601 -0.184 0.948 C24 F1K 1 F1K C23 C23 C 0 1 Y N N -0.100 13.661 55.221 -5.867 0.078 0.459 C23 F1K 2 F1K C22 C22 C 0 1 Y N N -1.123 14.081 54.375 -6.094 1.213 -0.301 C22 F1K 3 F1K C20 C20 C 0 1 Y N N -2.713 12.741 55.610 -3.788 1.822 -0.078 C20 F1K 4 F1K C12 C12 C 0 1 N N N -0.837 5.071 51.205 6.655 0.638 0.218 C12 F1K 5 F1K C11 C11 C 0 1 N N N -1.207 5.345 52.660 5.187 0.778 -0.188 C11 F1K 6 F1K C10 C10 C 0 1 N N N 0.012 5.743 53.489 4.444 -0.521 0.130 C10 F1K 7 F1K C7 C7 C 0 1 N N N -0.708 7.762 54.653 2.185 -1.414 -0.071 C7 F1K 8 F1K C4 C4 C 0 1 N N N -1.154 9.442 56.434 -0.018 -0.501 0.611 C4 F1K 9 F1K C5 C5 C 0 1 N N S -1.716 8.256 55.660 0.739 -1.276 -0.471 C5 F1K 10 F1K C2 C2 C 0 1 N N N -2.873 9.182 58.107 -2.032 -1.736 0.086 C2 F1K 11 F1K C1 C1 C 0 1 N N N -3.229 7.838 57.457 -1.275 -2.511 -0.995 C1 F1K 12 F1K F25 F25 F 0 1 N N N -0.851 14.922 53.364 -7.331 1.470 -0.779 F25 F1K 13 F1K C21 C21 C 0 1 Y N N -2.428 13.624 54.568 -5.053 2.085 -0.569 C21 F1K 14 F1K C19 C19 C 0 1 Y N N -1.692 12.321 56.464 -3.562 0.688 0.679 C19 F1K 15 F1K C18 C18 C 0 1 N N N -1.993 11.361 57.598 -2.182 0.402 1.214 C18 F1K 16 F1K N3 N3 N 0 1 N N N -2.326 10.045 57.061 -1.436 -0.401 0.237 N3 F1K 17 F1K N6 N6 N 0 1 N N N -2.163 7.275 56.636 0.142 -2.610 -0.621 N6 F1K 18 F1K O9 O9 O 0 1 N N N -0.248 8.537 53.828 2.583 -2.449 0.420 O9 F1K 19 F1K N8 N8 N 0 1 N N N -0.355 6.478 54.689 3.038 -0.386 -0.259 N8 F1K 20 F1K S13 S13 S 0 1 N N N -0.789 6.621 50.264 7.537 2.178 -0.159 S13 F1K 21 F1K H24 H24 H 0 1 N N N 0.405 12.453 56.923 -4.425 -1.067 1.544 H24 F1K 22 F1K H23 H23 H 0 1 N N N 0.909 14.015 55.070 -6.678 -0.603 0.668 H23 F1K 23 F1K H20 H20 H 0 1 N N N -3.722 12.383 55.755 -2.975 2.502 -0.288 H20 F1K 24 F1K H12 H12 H 0 1 N N N 0.154 4.595 51.168 6.719 0.435 1.287 H12 F1K 25 F1K H12A H12A H 0 0 N N N -1.594 4.407 50.762 7.108 -0.184 -0.336 H12A F1K 26 F1K H11 H11 H 0 1 N N N -1.938 6.167 52.690 4.734 1.601 0.366 H11 F1K 27 F1K H11A H11A H 0 0 N N N -1.627 4.422 53.087 5.123 0.981 -1.257 H11A F1K 28 F1K H10 H10 H 0 1 N N N 0.546 4.829 53.788 4.897 -1.343 -0.424 H10 F1K 29 F1K H10A H10A H 0 0 N N N 0.643 6.398 52.870 4.508 -0.724 1.199 H10A F1K 30 F1K H4 H4 H 0 1 N N N -0.421 9.117 57.187 0.072 -1.023 1.563 H4 F1K 31 F1K H4A H4A H 0 1 N N N -0.614 10.148 55.786 0.405 0.500 0.704 H4A F1K 32 F1K H5 H5 H 0 1 N N N -2.590 8.524 55.048 0.673 -0.738 -1.417 H5 F1K 33 F1K H2 H2 H 0 1 N N N -3.772 9.641 58.545 -3.078 -1.636 -0.203 H2 F1K 34 F1K H2A H2A H 0 1 N N N -2.138 9.039 58.913 -1.966 -2.273 1.033 H2A F1K 35 F1K H1 H1 H 0 1 N N N -3.454 7.121 58.260 -1.698 -3.511 -1.088 H1 F1K 36 F1K H1A H1A H 0 1 N N N -4.085 8.021 56.790 -1.365 -1.988 -1.947 H1A F1K 37 F1K H21 H21 H 0 1 N N N -3.218 13.954 53.910 -5.229 2.971 -1.161 H21 F1K 38 F1K H18 H18 H 0 1 N N N -1.109 11.276 58.247 -1.658 1.342 1.388 H18 F1K 39 F1K H18A H18A H 0 0 N N N -2.847 11.742 58.178 -2.263 -0.148 2.151 H18A F1K 40 F1K HN6 HN6 H 0 1 N N N -2.506 6.466 56.158 0.655 -3.162 -1.292 HN6 F1K 41 F1K HN8 HN8 H 0 1 N N N -0.342 6.004 55.570 2.720 0.442 -0.651 HN8 F1K 42 F1K HS13 HS13 H 0 0 N N N -0.778 7.628 51.086 8.793 1.914 0.243 HS13 F1K 43 # # 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 F1K C24 C23 DOUB Y N 1 F1K C24 C19 SING Y N 2 F1K C23 C22 SING Y N 3 F1K C22 F25 SING N N 4 F1K C22 C21 DOUB Y N 5 F1K C20 C21 SING Y N 6 F1K C20 C19 DOUB Y N 7 F1K C12 C11 SING N N 8 F1K C12 S13 SING N N 9 F1K C11 C10 SING N N 10 F1K C10 N8 SING N N 11 F1K C7 C5 SING N N 12 F1K C7 O9 DOUB N N 13 F1K C7 N8 SING N N 14 F1K C4 C5 SING N N 15 F1K C4 N3 SING N N 16 F1K C5 N6 SING N N 17 F1K C2 C1 SING N N 18 F1K C2 N3 SING N N 19 F1K C1 N6 SING N N 20 F1K C19 C18 SING N N 21 F1K C18 N3 SING N N 22 F1K C24 H24 SING N N 23 F1K C23 H23 SING N N 24 F1K C20 H20 SING N N 25 F1K C12 H12 SING N N 26 F1K C12 H12A SING N N 27 F1K C11 H11 SING N N 28 F1K C11 H11A SING N N 29 F1K C10 H10 SING N N 30 F1K C10 H10A SING N N 31 F1K C4 H4 SING N N 32 F1K C4 H4A SING N N 33 F1K C5 H5 SING N N 34 F1K C2 H2 SING N N 35 F1K C2 H2A SING N N 36 F1K C1 H1 SING N N 37 F1K C1 H1A SING N N 38 F1K C21 H21 SING N N 39 F1K C18 H18 SING N N 40 F1K C18 H18A SING N N 41 F1K N6 HN6 SING N N 42 F1K N8 HN8 SING N N 43 F1K S13 HS13 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 F1K SMILES ACDLabs 10.04 "Fc1ccc(cc1)CN2CC(NCC2)C(=O)NCCCS" F1K SMILES_CANONICAL CACTVS 3.341 "Fc1ccc(CN2CCN[C@@H](C2)C(=O)NCCCS)cc1" F1K SMILES CACTVS 3.341 "Fc1ccc(CN2CCN[CH](C2)C(=O)NCCCS)cc1" F1K SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[N@@]2CCN[C@@H](C2)C(=O)NCCCS)F" F1K SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CN2CCNC(C2)C(=O)NCCCS)F" F1K InChI InChI 1.03 "InChI=1S/C15H22FN3OS/c16-13-4-2-12(3-5-13)10-19-8-7-17-14(11-19)15(20)18-6-1-9-21/h2-5,14,17,21H,1,6-11H2,(H,18,20)/t14-/m0/s1" F1K InChIKey InChI 1.03 OYTFYWWLBPDTNS-AWEZNQCLSA-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 F1K "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide" F1K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4R)-4-[(4-fluorophenyl)methyl]-N-(3-sulfanylpropyl)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 F1K "Create component" 2008-03-25 PDBJ F1K "Modify aromatic_flag" 2011-06-04 RCSB F1K "Modify descriptor" 2011-06-04 RCSB F1K "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id F1K _pdbx_chem_comp_synonyms.name "4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-mercapto-propyl)-amide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##