data_K1U # _chem_comp.id K1U _chem_comp.name "(3R)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-02 _chem_comp.pdbx_modified_date 2019-10-18 _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 342.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K1U _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 6IKT _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 K1U O1 O1 O 0 1 N N N 3.912 12.813 -2.875 -2.206 -3.341 0.135 O1 K1U 1 K1U C8 C1 C 0 1 N N N 4.644 13.842 -3.038 -1.910 -2.040 0.287 C8 K1U 2 K1U O2 O2 O 0 1 N N N 5.710 13.904 -4.037 -1.372 -1.658 1.299 O2 K1U 3 K1U C24 C2 C 0 1 N N N 3.965 14.757 -2.020 -2.249 -1.058 -0.803 C24 K1U 4 K1U C9 C3 C 0 1 N N R 4.153 14.432 -0.512 -1.922 0.361 -0.332 C9 K1U 5 K1U C1 C4 C 0 1 N N N 5.333 15.315 -0.056 -2.812 0.720 0.860 C1 K1U 6 K1U C2 C5 C 0 1 Y N N 6.110 15.117 1.236 -4.251 0.769 0.415 C2 K1U 7 K1U C3 C6 C 0 1 Y N N 7.492 15.174 1.120 -4.786 1.948 -0.068 C3 K1U 8 K1U C4 C7 C 0 1 Y N N 8.301 15.066 2.226 -6.106 1.993 -0.476 C4 K1U 9 K1U C5 C8 C 0 1 Y N N 7.755 14.928 3.480 -6.891 0.858 -0.401 C5 K1U 10 K1U C6 C9 C 0 1 Y N N 6.398 14.916 3.630 -6.357 -0.322 0.082 C6 K1U 11 K1U C7 C10 C 0 1 Y N N 5.567 15.015 2.518 -5.035 -0.368 0.486 C7 K1U 12 K1U C10 C11 C 0 1 N N N 3.012 14.349 0.493 -0.475 0.431 0.083 C10 K1U 13 K1U O3 O3 O 0 1 N N N 2.313 15.329 0.739 -0.184 0.738 1.220 O3 K1U 14 K1U S1 S1 S 0 1 N N N 2.682 12.953 1.396 0.758 0.077 -1.051 S1 K1U 15 K1U C11 C12 C 0 1 N N N 1.009 12.912 2.002 2.220 0.321 -0.012 C11 K1U 16 K1U C12 C13 C 0 1 N N N 0.777 13.510 3.390 3.462 0.057 -0.822 C12 K1U 17 K1U O4 O4 O 0 1 N N N -0.407 13.535 3.720 3.369 -0.264 -1.987 O4 K1U 18 K1U C13 C14 C 0 1 Y N N 1.862 14.017 4.371 4.789 0.189 -0.199 C13 K1U 19 K1U C14 C15 C 0 1 Y N N 1.771 15.329 4.925 4.901 0.554 1.146 C14 K1U 20 K1U C15 C16 C 0 1 Y N N 2.734 15.802 5.854 6.147 0.675 1.723 C15 K1U 21 K1U C16 C17 C 0 1 Y N N 3.803 14.966 6.245 7.286 0.437 0.974 C16 K1U 22 K1U C17 C18 C 0 1 Y N N 3.918 13.661 5.707 7.184 0.076 -0.359 C17 K1U 23 K1U C18 C19 C 0 1 Y N N 2.955 13.186 4.779 5.945 -0.055 -0.948 C18 K1U 24 K1U H1 H1 H 0 1 N N N 4.175 12.137 -3.488 -1.969 -3.933 0.862 H1 K1U 25 K1U H2 H2 H 0 1 N N N 4.349 15.774 -2.186 -1.665 -1.288 -1.694 H2 K1U 26 K1U H3 H3 H 0 1 N N N 2.885 14.734 -2.228 -3.312 -1.127 -1.038 H3 K1U 27 K1U H4 H4 H 0 1 N N N 4.575 13.416 -0.517 -2.102 1.064 -1.145 H4 K1U 28 K1U H5 H5 H 0 1 N N N 6.079 15.251 -0.862 -2.698 -0.034 1.639 H5 K1U 29 K1U H6 H6 H 0 1 N N N 4.934 16.339 -0.007 -2.520 1.694 1.251 H6 K1U 30 K1U H7 H7 H 0 1 N N N 7.939 15.305 0.145 -4.172 2.835 -0.127 H7 K1U 31 K1U H8 H8 H 0 1 N N N 9.374 15.090 2.109 -6.524 2.915 -0.853 H8 K1U 32 K1U H9 H9 H 0 1 N N N 8.397 14.829 4.343 -7.923 0.893 -0.719 H9 K1U 33 K1U H10 H10 H 0 1 N N N 5.967 14.829 4.617 -6.970 -1.209 0.141 H10 K1U 34 K1U H11 H11 H 0 1 N N N 4.495 15.013 2.648 -4.616 -1.291 0.859 H11 K1U 35 K1U H12 H12 H 0 1 N N N 0.381 13.466 1.289 2.237 1.347 0.356 H12 K1U 36 K1U H13 H13 H 0 1 N N N 0.689 11.860 2.032 2.184 -0.367 0.833 H13 K1U 37 K1U H14 H14 H 0 1 N N N 0.955 15.973 4.632 4.013 0.741 1.732 H14 K1U 38 K1U H15 H15 H 0 1 N N N 2.650 16.799 6.261 6.235 0.957 2.762 H15 K1U 39 K1U H16 H16 H 0 1 N N N 4.534 15.322 6.956 8.260 0.534 1.431 H16 K1U 40 K1U H17 H17 H 0 1 N N N 4.740 13.026 6.003 8.078 -0.108 -0.937 H17 K1U 41 K1U H18 H18 H 0 1 N N N 3.047 12.188 4.376 5.866 -0.341 -1.987 H18 K1U 42 # # 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 K1U O2 C8 DOUB N N 1 K1U C8 O1 SING N N 2 K1U C8 C24 SING N N 3 K1U C24 C9 SING N N 4 K1U C9 C1 SING N N 5 K1U C9 C10 SING N N 6 K1U C1 C2 SING N N 7 K1U C10 O3 DOUB N N 8 K1U C10 S1 SING N N 9 K1U C3 C2 DOUB Y N 10 K1U C3 C4 SING Y N 11 K1U C2 C7 SING Y N 12 K1U S1 C11 SING N N 13 K1U C11 C12 SING N N 14 K1U C4 C5 DOUB Y N 15 K1U C7 C6 DOUB Y N 16 K1U C12 O4 DOUB N N 17 K1U C12 C13 SING N N 18 K1U C5 C6 SING Y N 19 K1U C13 C18 DOUB Y N 20 K1U C13 C14 SING Y N 21 K1U C18 C17 SING Y N 22 K1U C14 C15 DOUB Y N 23 K1U C17 C16 DOUB Y N 24 K1U C15 C16 SING Y N 25 K1U O1 H1 SING N N 26 K1U C24 H2 SING N N 27 K1U C24 H3 SING N N 28 K1U C9 H4 SING N N 29 K1U C1 H5 SING N N 30 K1U C1 H6 SING N N 31 K1U C3 H7 SING N N 32 K1U C4 H8 SING N N 33 K1U C5 H9 SING N N 34 K1U C6 H10 SING N N 35 K1U C7 H11 SING N N 36 K1U C11 H12 SING N N 37 K1U C11 H13 SING N N 38 K1U C14 H14 SING N N 39 K1U C15 H15 SING N N 40 K1U C16 H16 SING N N 41 K1U C17 H17 SING N N 42 K1U C18 H18 SING N N 43 # # 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 K1U SMILES ACDLabs 12.01 "OC(CC(Cc1ccccc1)C(=O)SCC(=O)c2ccccc2)=O" K1U InChI InChI 1.03 "InChI=1S/C19H18O4S/c20-17(15-9-5-2-6-10-15)13-24-19(23)16(12-18(21)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,21,22)/t16-/m1/s1" K1U InChIKey InChI 1.03 XBDWLLDIBQGWMW-MRXNPFEDSA-N K1U SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@@H](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2" K1U SMILES CACTVS 3.385 "OC(=O)C[CH](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2" K1U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C[C@H](CC(=O)O)C(=O)SCC(=O)c2ccccc2" K1U SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC(CC(=O)O)C(=O)SCC(=O)c2ccccc2" # # 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 K1U "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]butanoic acid" K1U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-4-oxidanylidene-4-phenacylsulfanyl-3-(phenylmethyl)butanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K1U "Create component" 2018-11-02 PDBJ K1U "Initial release" 2019-10-23 RCSB ##