data_DZK # _chem_comp.id DZK _chem_comp.name "(2~{S})-2-(phenylmethylsulfanyl)butanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-06 _chem_comp.pdbx_modified_date 2018-03-16 _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 240.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DZK _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 6FKY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 DZK CAJ C1 C 0 1 N N N 31.308 24.292 -4.441 -3.004 1.645 -0.108 CAJ DZK 1 DZK OAL O1 O 0 1 N N N 30.273 23.686 -4.717 -2.169 2.147 0.606 OAL DZK 2 DZK CAK C2 C 0 1 N N N 32.216 24.840 -5.535 -2.980 0.160 -0.367 CAK DZK 3 DZK CAM C3 C 0 1 N N S 31.495 26.008 -6.213 -1.803 -0.469 0.382 CAM DZK 4 DZK CAN C4 C 0 1 N N N 32.027 26.160 -7.619 -1.851 -1.967 0.225 CAN DZK 5 DZK OAP O2 O 0 1 N N N 31.702 27.201 -8.226 -1.764 -2.680 1.196 OAP DZK 6 DZK OAO O3 O 0 1 N N N 32.718 25.214 -8.054 -1.989 -2.509 -0.995 OAO DZK 7 DZK SAQ S1 S 0 1 N N N 29.745 25.690 -6.335 -0.245 0.162 -0.300 SAQ DZK 8 DZK CAR C5 C 0 1 N N N 29.723 24.152 -7.354 1.004 -0.564 0.796 CAR DZK 9 DZK CAW C6 C 0 1 Y N N 28.591 23.986 -8.177 2.376 -0.127 0.353 CAW DZK 10 DZK CAV C7 C 0 1 Y N N 27.790 25.066 -8.527 2.933 1.029 0.867 CAV DZK 11 DZK CAU C8 C 0 1 Y N N 26.666 24.909 -9.347 4.191 1.431 0.460 CAU DZK 12 DZK CAT C9 C 0 1 Y N N 26.341 23.650 -9.825 4.894 0.676 -0.461 CAT DZK 13 DZK CAS C10 C 0 1 Y N N 27.146 22.567 -9.476 4.338 -0.481 -0.974 CAS DZK 14 DZK CAX C11 C 0 1 Y N N 28.262 22.727 -8.660 3.081 -0.885 -0.563 CAX DZK 15 DZK H2 H2 H 0 1 N N N 32.426 24.053 -6.274 -3.912 -0.284 -0.018 H2 DZK 16 DZK H3 H3 H 0 1 N N N 33.161 25.191 -5.094 -2.869 -0.021 -1.436 H3 DZK 17 DZK H4 H4 H 0 1 N N N 31.628 26.936 -5.637 -1.867 -0.213 1.440 H4 DZK 18 DZK H5 H5 H 0 1 N N N 32.978 25.396 -8.949 -2.015 -3.474 -1.046 H5 DZK 19 DZK H6 H6 H 0 1 N N N 29.774 23.292 -6.670 0.829 -0.230 1.819 H6 DZK 20 DZK H7 H7 H 0 1 N N N 30.613 24.161 -8.000 0.937 -1.651 0.753 H7 DZK 21 DZK H8 H8 H 0 1 N N N 28.040 26.050 -8.158 2.384 1.620 1.586 H8 DZK 22 DZK H9 H9 H 0 1 N N N 26.057 25.763 -9.605 4.626 2.335 0.861 H9 DZK 23 DZK H10 H10 H 0 1 N N N 25.477 23.510 -10.458 5.875 0.992 -0.782 H10 DZK 24 DZK H11 H11 H 0 1 N N N 26.899 21.583 -9.847 4.886 -1.071 -1.693 H11 DZK 25 DZK H12 H12 H 0 1 N N N 28.871 21.873 -8.403 2.647 -1.789 -0.964 H12 DZK 26 DZK O1 O4 O 0 1 N Y N 31.692 24.543 -3.185 -3.956 2.408 -0.667 O1 DZK 27 DZK H1 H1 H 0 1 N N N 31.052 24.186 -2.580 -3.933 3.354 -0.469 H1 DZK 28 # 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 DZK CAT CAS DOUB Y N 1 DZK CAT CAU SING Y N 2 DZK CAS CAX SING Y N 3 DZK CAU CAV DOUB Y N 4 DZK CAX CAW DOUB Y N 5 DZK CAV CAW SING Y N 6 DZK OAP CAN DOUB N N 7 DZK CAW CAR SING N N 8 DZK OAO CAN SING N N 9 DZK CAN CAM SING N N 10 DZK CAR SAQ SING N N 11 DZK SAQ CAM SING N N 12 DZK CAM CAK SING N N 13 DZK CAK CAJ SING N N 14 DZK OAL CAJ DOUB N N 15 DZK CAK H2 SING N N 16 DZK CAK H3 SING N N 17 DZK CAM H4 SING N N 18 DZK OAO H5 SING N N 19 DZK CAR H6 SING N N 20 DZK CAR H7 SING N N 21 DZK CAV H8 SING N N 22 DZK CAU H9 SING N N 23 DZK CAT H10 SING N N 24 DZK CAS H11 SING N N 25 DZK CAX H12 SING N N 26 DZK CAJ O1 SING N N 27 DZK O1 H1 SING N N 28 # 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 DZK InChI InChI 1.03 "InChI=1S/C11H12O4S/c12-10(13)6-9(11(14)15)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1" DZK InChIKey InChI 1.03 PLQQDQFONINWJP-VIFPVBQESA-N DZK SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@H](SCc1ccccc1)C(O)=O" DZK SMILES CACTVS 3.385 "OC(=O)C[CH](SCc1ccccc1)C(O)=O" DZK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CS[C@@H](CC(=O)O)C(=O)O" DZK SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CSC(CC(=O)O)C(=O)O" # 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 DZK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-(phenylmethylsulfanyl)butanedioic 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 DZK "Create component" 2018-02-06 EBI DZK "Initial release" 2018-03-21 RCSB #