data_1FY # _chem_comp.id 1FY _chem_comp.name "(2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H26 N4 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-18 _chem_comp.pdbx_modified_date 2013-03-15 _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 414.543 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1FY _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 4ISG _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 1FY O18 O18 O 0 1 N N N 32.822 0.740 -5.992 2.000 -1.353 0.030 O18 1FY 1 1FY C17 C17 C 0 1 N N N 31.816 1.386 -6.209 2.097 -0.203 -0.343 C17 1FY 2 1FY N19 N19 N 0 1 N N N 30.710 1.238 -5.487 3.312 0.369 -0.456 N19 1FY 3 1FY C20 C20 C 0 1 Y N N 30.655 0.349 -4.472 4.455 -0.359 -0.145 C20 1FY 4 1FY N21 N21 N 0 1 Y N N 29.511 0.119 -3.788 4.463 -1.592 0.256 N21 1FY 5 1FY C22 C22 C 0 1 Y N N 29.662 -0.845 -2.813 5.642 -2.130 0.506 C22 1FY 6 1FY C23 C23 C 0 1 Y N N 30.957 -1.371 -2.751 6.678 -1.314 0.308 C23 1FY 7 1FY S24 S24 S 0 1 Y N N 31.982 -0.626 -3.932 6.053 0.238 -0.243 S24 1FY 8 1FY C9 C9 C 0 1 N N S 31.777 2.393 -7.321 0.859 0.585 -0.686 C9 1FY 9 1FY N8 N8 N 0 1 N N N 33.126 2.916 -7.632 -0.325 -0.256 -0.488 N8 1FY 10 1FY C7 C7 C 0 1 N N N 34.133 1.913 -7.991 -1.128 -0.582 -1.658 C7 1FY 11 1FY C6 C6 C 0 1 N N N 34.985 2.460 -9.120 -1.952 -1.847 -1.415 C6 1FY 12 1FY N5 N5 N 0 1 N N N 35.507 3.773 -8.734 -2.594 -1.731 -0.095 N5 1FY 13 1FY S2 S2 S 0 1 N N N 36.973 4.155 -8.994 -4.242 -1.727 0.064 S2 1FY 14 1FY O4 O4 O 0 1 N N N 37.706 3.048 -9.555 -4.714 -1.236 -1.183 O4 1FY 15 1FY C1 C1 C 0 1 N N N 37.651 4.656 -7.554 -4.682 -3.476 0.267 C1 1FY 16 1FY O3 O3 O 0 1 N N N 37.018 5.247 -9.926 -4.476 -1.012 1.270 O3 1FY 17 1FY C27 C27 C 0 1 N N N 34.631 4.786 -8.150 -1.712 -1.620 1.076 C27 1FY 18 1FY C25 C25 C 0 1 N N N 33.392 4.226 -7.502 -0.589 -0.673 0.752 C25 1FY 19 1FY O26 O26 O 0 1 N N N 32.702 5.002 -6.866 0.112 -0.274 1.658 O26 1FY 20 1FY C10 C10 C 0 1 N N N 31.103 1.724 -8.521 0.769 1.814 0.221 C10 1FY 21 1FY C11 C11 C 0 1 N N N 30.740 2.617 -9.714 -0.391 2.701 -0.236 C11 1FY 22 1FY C12 C12 C 0 1 N N N 29.923 1.776 -10.696 -1.719 2.033 0.129 C12 1FY 23 1FY C13 C13 C 0 1 N N N 29.558 2.557 -11.949 -2.878 2.920 -0.328 C13 1FY 24 1FY C14 C14 C 0 1 N N N 28.847 3.863 -11.623 -2.784 4.280 0.366 C14 1FY 25 1FY C15 C15 C 0 1 N N N 29.585 4.681 -10.568 -1.457 4.948 0.000 C15 1FY 26 1FY C16 C16 C 0 1 N N N 29.906 3.839 -9.336 -0.297 4.062 0.457 C16 1FY 27 1FY H1 H1 H 0 1 N N N 29.906 1.794 -5.699 3.389 1.289 -0.754 H1 1FY 28 1FY H2 H2 H 0 1 N N N 28.860 -1.162 -2.162 5.758 -3.149 0.845 H2 1FY 29 1FY H3 H3 H 0 1 N N N 31.275 -2.138 -2.060 7.719 -1.562 0.456 H3 1FY 30 1FY H4 H4 H 0 1 N N N 31.142 3.233 -7.002 0.908 0.904 -1.727 H4 1FY 31 1FY H5 H5 H 0 1 N N N 33.634 0.989 -8.318 -1.800 0.249 -1.875 H5 1FY 32 1FY H6 H6 H 0 1 N N N 34.768 1.698 -7.119 -0.469 -0.742 -2.512 H6 1FY 33 1FY H7 H7 H 0 1 N N N 34.373 2.560 -10.028 -2.715 -1.943 -2.188 H7 1FY 34 1FY H8 H8 H 0 1 N N N 35.822 1.774 -9.315 -1.300 -2.720 -1.432 H8 1FY 35 1FY H9 H9 H 0 1 N N N 37.624 3.830 -6.828 -4.188 -3.874 1.153 H9 1FY 36 1FY H10 H10 H 0 1 N N N 38.694 4.959 -7.726 -5.762 -3.568 0.380 H10 1FY 37 1FY H11 H11 H 0 1 N N N 37.082 5.510 -7.158 -4.359 -4.035 -0.611 H11 1FY 38 1FY H12 H12 H 0 1 N N N 35.201 5.338 -7.388 -2.278 -1.237 1.925 H12 1FY 39 1FY H13 H13 H 0 1 N N N 34.322 5.477 -8.948 -1.303 -2.601 1.320 H13 1FY 40 1FY H14 H14 H 0 1 N N N 30.173 1.260 -8.161 0.599 1.496 1.249 H14 1FY 41 1FY H15 H15 H 0 1 N N N 31.784 0.942 -8.889 1.701 2.377 0.163 H15 1FY 42 1FY H16 H16 H 0 1 N N N 31.665 2.950 -10.208 -0.339 2.839 -1.316 H16 1FY 43 1FY H17 H17 H 0 1 N N N 28.998 1.449 -10.199 -1.786 1.064 -0.365 H17 1FY 44 1FY H18 H18 H 0 1 N N N 30.514 0.895 -10.986 -1.770 1.895 1.209 H18 1FY 45 1FY H19 H19 H 0 1 N N N 28.895 1.938 -12.572 -2.826 3.059 -1.408 H19 1FY 46 1FY H20 H20 H 0 1 N N N 30.479 2.784 -12.506 -3.824 2.444 -0.068 H20 1FY 47 1FY H21 H21 H 0 1 N N N 28.769 4.461 -12.543 -3.611 4.912 0.040 H21 1FY 48 1FY H22 H22 H 0 1 N N N 27.839 3.632 -11.249 -2.836 4.142 1.446 H22 1FY 49 1FY H23 H23 H 0 1 N N N 30.524 5.057 -10.999 -1.405 5.087 -1.079 H23 1FY 50 1FY H24 H24 H 0 1 N N N 28.954 5.530 -10.267 -1.390 5.918 0.495 H24 1FY 51 1FY H25 H25 H 0 1 N N N 30.470 4.452 -8.618 -0.349 3.923 1.537 H25 1FY 52 1FY H26 H26 H 0 1 N N N 28.966 3.504 -8.873 0.649 4.537 0.197 H26 1FY 53 # 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 1FY C13 C14 SING N N 1 1FY C13 C12 SING N N 2 1FY C14 C15 SING N N 3 1FY C12 C11 SING N N 4 1FY C15 C16 SING N N 5 1FY O3 S2 DOUB N N 6 1FY C11 C16 SING N N 7 1FY C11 C10 SING N N 8 1FY O4 S2 DOUB N N 9 1FY C6 N5 SING N N 10 1FY C6 C7 SING N N 11 1FY S2 N5 SING N N 12 1FY S2 C1 SING N N 13 1FY N5 C27 SING N N 14 1FY C10 C9 SING N N 15 1FY C27 C25 SING N N 16 1FY C7 N8 SING N N 17 1FY N8 C25 SING N N 18 1FY N8 C9 SING N N 19 1FY C25 O26 DOUB N N 20 1FY C9 C17 SING N N 21 1FY C17 O18 DOUB N N 22 1FY C17 N19 SING N N 23 1FY N19 C20 SING N N 24 1FY C20 S24 SING Y N 25 1FY C20 N21 DOUB Y N 26 1FY S24 C23 SING Y N 27 1FY N21 C22 SING Y N 28 1FY C22 C23 DOUB Y N 29 1FY N19 H1 SING N N 30 1FY C22 H2 SING N N 31 1FY C23 H3 SING N N 32 1FY C9 H4 SING N N 33 1FY C7 H5 SING N N 34 1FY C7 H6 SING N N 35 1FY C6 H7 SING N N 36 1FY C6 H8 SING N N 37 1FY C1 H9 SING N N 38 1FY C1 H10 SING N N 39 1FY C1 H11 SING N N 40 1FY C27 H12 SING N N 41 1FY C27 H13 SING N N 42 1FY C10 H14 SING N N 43 1FY C10 H15 SING N N 44 1FY C11 H16 SING N N 45 1FY C12 H17 SING N N 46 1FY C12 H18 SING N N 47 1FY C13 H19 SING N N 48 1FY C13 H20 SING N N 49 1FY C14 H21 SING N N 50 1FY C14 H22 SING N N 51 1FY C15 H23 SING N N 52 1FY C15 H24 SING N N 53 1FY C16 H25 SING N N 54 1FY C16 H26 SING N N 55 # 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 1FY SMILES ACDLabs 12.01 "O=C(Nc1nccs1)C(N2C(=O)CN(S(=O)(=O)C)CC2)CC3CCCCC3" 1FY InChI InChI 1.03 "InChI=1S/C17H26N4O4S2/c1-27(24,25)20-8-9-21(15(22)12-20)14(11-13-5-3-2-4-6-13)16(23)19-17-18-7-10-26-17/h7,10,13-14H,2-6,8-9,11-12H2,1H3,(H,18,19,23)/t14-/m0/s1" 1FY InChIKey InChI 1.03 MCVZXAIMSDHSPP-AWEZNQCLSA-N 1FY SMILES_CANONICAL CACTVS 3.370 "C[S](=O)(=O)N1CCN([C@@H](CC2CCCCC2)C(=O)Nc3sccn3)C(=O)C1" 1FY SMILES CACTVS 3.370 "C[S](=O)(=O)N1CCN([CH](CC2CCCCC2)C(=O)Nc3sccn3)C(=O)C1" 1FY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)N1CCN(C(=O)C1)[C@@H](CC2CCCCC2)C(=O)Nc3nccs3" 1FY SMILES "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)N1CCN(C(=O)C1)C(CC2CCCCC2)C(=O)Nc3nccs3" # 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 1FY "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide" 1FY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-3-cyclohexyl-2-(4-methylsulfonyl-2-oxidanylidene-piperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1FY "Create component" 2013-01-18 RCSB 1FY "Initial release" 2013-03-20 RCSB #