data_K2U # _chem_comp.id K2U _chem_comp.name "(3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-04 _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 316.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K2U _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 6IKY _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 K2U O22 O1 O 0 1 N N N -5.635 13.882 4.217 -1.406 -3.279 -0.182 O22 K2U 1 K2U C1 C1 C 0 1 N N N -4.712 13.793 3.353 -1.271 -2.027 0.282 C1 K2U 2 K2U O21 O2 O 0 1 N N N -4.062 12.641 3.195 -1.162 -1.831 1.469 O21 K2U 3 K2U C2 C2 C 0 1 N N N -4.059 14.736 2.377 -1.256 -0.865 -0.678 C2 K2U 4 K2U C3 C3 C 0 1 N N R -4.168 14.367 0.851 -1.239 0.447 0.109 C3 K2U 5 K2U C4 C4 C 0 1 N N N -5.202 15.408 0.336 -2.457 0.503 1.034 C4 K2U 6 K2U C5 C5 C 0 1 Y N N -5.949 15.225 -0.980 -3.715 0.549 0.205 C5 K2U 7 K2U C6 C6 C 0 1 Y N N -7.311 15.460 -0.968 -4.407 -0.616 -0.065 C6 K2U 8 K2U C7 C7 C 0 1 Y N N -8.092 15.371 -2.111 -5.561 -0.574 -0.825 C7 K2U 9 K2U C8 C8 C 0 1 Y N N -7.516 15.036 -3.333 -6.022 0.634 -1.315 C8 K2U 10 K2U C9 C9 C 0 1 Y N N -6.151 14.771 -3.366 -5.329 1.799 -1.045 C9 K2U 11 K2U C10 C10 C 0 1 Y N N -5.372 14.881 -2.203 -4.179 1.758 -0.279 C10 K2U 12 K2U C11 C11 C 0 1 N N R -2.754 14.286 0.166 0.040 0.523 0.945 C11 K2U 13 K2U O12 O3 O 0 1 N N N -2.342 15.590 -0.181 0.057 1.748 1.680 O12 K2U 14 K2U S13 S1 S 0 1 N N N -2.456 13.231 -1.284 1.484 0.457 -0.152 S13 K2U 15 K2U C14 C12 C 0 1 N N N -1.245 13.739 -2.516 2.866 0.250 1.005 C14 K2U 16 K2U C15 C13 C 0 1 Y N N -1.803 14.356 -3.820 4.159 0.177 0.235 C15 K2U 17 K2U C16 C14 C 0 1 Y N N -2.932 13.824 -4.491 4.865 1.333 -0.041 C16 K2U 18 K2U C17 C15 C 0 1 Y N N -3.417 14.438 -5.670 6.051 1.266 -0.748 C17 K2U 19 K2U C18 C16 C 0 1 Y N N -2.785 15.577 -6.209 6.531 0.043 -1.179 C18 K2U 20 K2U C19 C17 C 0 1 Y N N -1.657 16.105 -5.567 5.825 -1.113 -0.902 C19 K2U 21 K2U C20 C18 C 0 1 Y N N -1.174 15.497 -4.386 4.642 -1.046 -0.190 C20 K2U 22 K2U H1 H1 H 0 1 N N N -5.736 13.048 4.660 -1.411 -3.991 0.472 H1 K2U 23 K2U H2 H2 H 0 1 N N N -2.990 14.789 2.631 -0.367 -0.924 -1.306 H2 K2U 24 K2U H3 H3 H 0 1 N N N -4.518 15.726 2.513 -2.147 -0.901 -1.306 H3 K2U 25 K2U H4 H4 H 0 1 N N N -4.629 13.371 0.781 -1.270 1.287 -0.585 H4 K2U 26 K2U H5 H5 H 0 1 N N N -4.662 16.363 0.253 -2.472 -0.383 1.668 H5 K2U 27 K2U H6 H6 H 0 1 N N N -5.972 15.489 1.118 -2.399 1.395 1.657 H6 K2U 28 K2U H7 H7 H 0 1 N N N -7.785 15.723 -0.034 -4.047 -1.560 0.317 H7 K2U 29 K2U H8 H8 H 0 1 N N N -9.153 15.563 -2.052 -6.102 -1.484 -1.037 H8 K2U 30 K2U H9 H9 H 0 1 N N N -8.113 14.983 -4.231 -6.923 0.667 -1.909 H9 K2U 31 K2U H10 H10 H 0 1 N N N -5.686 14.478 -4.295 -5.689 2.743 -1.427 H10 K2U 32 K2U H11 H11 H 0 1 N N N -4.309 14.696 -2.256 -3.638 2.668 -0.068 H11 K2U 33 K2U H12 H12 H 0 1 N N N -2.063 13.896 0.928 0.072 -0.317 1.638 H12 K2U 34 K2U H13 H13 H 0 1 N N N -2.483 16.174 0.555 0.030 2.540 1.125 H13 K2U 35 K2U H14 H14 H 0 1 N N N -0.656 12.852 -2.792 2.898 1.099 1.689 H14 K2U 36 K2U H15 H15 H 0 1 N N N -0.586 14.485 -2.049 2.729 -0.669 1.574 H15 K2U 37 K2U H16 H16 H 0 1 N N N -3.425 12.946 -4.101 4.490 2.288 0.295 H16 K2U 38 K2U H17 H17 H 0 1 N N N -4.285 14.028 -6.165 6.603 2.169 -0.964 H17 K2U 39 K2U H18 H18 H 0 1 N N N -3.167 16.038 -7.108 7.457 -0.010 -1.732 H18 K2U 40 K2U H19 H19 H 0 1 N N N -1.159 16.973 -5.973 6.200 -2.068 -1.239 H19 K2U 41 K2U H20 H20 H 0 1 N N N -0.303 15.911 -3.901 4.090 -1.949 0.026 H20 K2U 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 K2U C18 C17 DOUB Y N 1 K2U C18 C19 SING Y N 2 K2U C17 C16 SING Y N 3 K2U C19 C20 DOUB Y N 4 K2U C16 C15 DOUB Y N 5 K2U C20 C15 SING Y N 6 K2U C15 C14 SING N N 7 K2U C9 C8 DOUB Y N 8 K2U C9 C10 SING Y N 9 K2U C8 C7 SING Y N 10 K2U C14 S13 SING N N 11 K2U C10 C5 DOUB Y N 12 K2U C7 C6 DOUB Y N 13 K2U S13 C11 SING N N 14 K2U C5 C6 SING Y N 15 K2U C5 C4 SING N N 16 K2U O12 C11 SING N N 17 K2U C11 C3 SING N N 18 K2U C4 C3 SING N N 19 K2U C3 C2 SING N N 20 K2U C2 C1 SING N N 21 K2U O21 C1 DOUB N N 22 K2U C1 O22 SING N N 23 K2U O22 H1 SING N N 24 K2U C2 H2 SING N N 25 K2U C2 H3 SING N N 26 K2U C3 H4 SING N N 27 K2U C4 H5 SING N N 28 K2U C4 H6 SING N N 29 K2U C6 H7 SING N N 30 K2U C7 H8 SING N N 31 K2U C8 H9 SING N N 32 K2U C9 H10 SING N N 33 K2U C10 H11 SING N N 34 K2U C11 H12 SING N N 35 K2U O12 H13 SING N N 36 K2U C14 H14 SING N N 37 K2U C14 H15 SING N N 38 K2U C16 H16 SING N N 39 K2U C17 H17 SING N N 40 K2U C18 H18 SING N N 41 K2U C19 H19 SING N N 42 K2U C20 H20 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 K2U InChI InChI 1.03 "InChI=1S/C18H20O3S/c19-17(20)12-16(11-14-7-3-1-4-8-14)18(21)22-13-15-9-5-2-6-10-15/h1-10,16,18,21H,11-13H2,(H,19,20)/t16-,18-/m1/s1" K2U InChIKey InChI 1.03 OBXQOECJZPGJTO-SJLPKXTDSA-N K2U SMILES_CANONICAL CACTVS 3.385 "O[C@H](SCc1ccccc1)[C@@H](CC(O)=O)Cc2ccccc2" K2U SMILES CACTVS 3.385 "O[CH](SCc1ccccc1)[CH](CC(O)=O)Cc2ccccc2" K2U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C[C@H](CC(=O)O)[C@H](O)SCc2ccccc2" K2U SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC(CC(=O)O)C(O)SCc2ccccc2" # _pdbx_chem_comp_identifier.comp_id K2U _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)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 K2U "Create component" 2018-11-04 RCSB K2U "Initial release" 2019-10-23 RCSB ##