data_E9N # _chem_comp.id E9N _chem_comp.name "(2~{R})-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 2018-03-07 _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 E9N _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 E9N CAJ C1 C 0 1 N N N 30.953 24.592 -4.495 3.004 1.645 -0.109 CAJ E9N 1 E9N OAL O1 O 0 1 N N N 29.746 24.845 -4.528 3.960 2.407 -0.664 OAL E9N 2 E9N CAK C2 C 0 1 N N N 31.834 24.772 -5.729 2.980 0.160 -0.367 CAK E9N 3 E9N CAM C3 C 0 1 N N R 30.971 25.396 -6.827 1.803 -0.469 0.382 CAM E9N 4 E9N CAN C4 C 0 1 N N N 31.523 26.777 -7.160 1.851 -1.967 0.225 CAN E9N 5 E9N OAP O2 O 0 1 N N N 31.264 27.229 -8.286 1.764 -2.679 1.197 OAP E9N 6 E9N OAO O3 O 0 1 N N N 32.170 27.360 -6.266 1.989 -2.510 -0.995 OAO E9N 7 E9N SAQ S1 S 0 1 N N N 29.284 25.588 -6.252 0.245 0.162 -0.300 SAQ E9N 8 E9N CAR C5 C 0 1 N N N 28.534 23.909 -6.441 -1.004 -0.564 0.796 CAR E9N 9 E9N CAW C6 C 0 1 Y N N 27.711 23.737 -7.572 -2.376 -0.127 0.353 CAW E9N 10 E9N CAV C7 C 0 1 Y N N 26.780 24.704 -7.959 -3.079 -0.882 -0.567 CAV E9N 11 E9N CAU C8 C 0 1 Y N N 25.968 24.529 -9.083 -4.338 -0.481 -0.974 CAU E9N 12 E9N CAT C9 C 0 1 Y N N 26.081 23.371 -9.826 -4.894 0.676 -0.461 CAT E9N 13 E9N CAS C10 C 0 1 Y N N 27.008 22.401 -9.443 -4.191 1.431 0.460 CAS E9N 14 E9N CAX C11 C 0 1 Y N N 27.819 22.575 -8.324 -2.935 1.027 0.871 CAX E9N 15 E9N H2 H2 H 0 1 N N N 32.217 23.796 -6.062 2.869 -0.021 -1.436 H2 E9N 16 E9N H3 H3 H 0 1 N N N 30.949 24.755 -7.721 1.867 -0.212 1.440 H3 E9N 17 E9N H4 H4 H 0 1 N N N 32.441 28.216 -6.577 2.014 -3.475 -1.046 H4 E9N 18 E9N H5 H5 H 0 1 N N N 27.927 23.706 -5.546 -0.938 -1.651 0.753 H5 E9N 19 E9N H6 H6 H 0 1 N N N 29.353 23.177 -6.503 -0.829 -0.230 1.819 H6 E9N 20 E9N H7 H7 H 0 1 N N N 26.685 25.608 -7.376 -2.645 -1.786 -0.968 H7 E9N 21 E9N H8 H8 H 0 1 N N N 25.259 25.292 -9.368 -4.886 -1.071 -1.693 H8 E9N 22 E9N H9 H9 H 0 1 N N N 25.458 23.217 -10.695 -5.875 0.992 -0.782 H9 E9N 23 E9N H10 H10 H 0 1 N N N 27.099 21.497 -10.026 -4.626 2.335 0.860 H10 E9N 24 E9N H11 H11 H 0 1 N N N 28.528 21.810 -8.043 -2.386 1.617 1.590 H11 E9N 25 E9N O1 O4 O 0 1 N Y N 31.575 24.145 -3.400 2.166 2.148 0.601 O1 E9N 26 E9N H1 H1 H 0 1 N N N 29.362 24.672 -3.676 3.936 3.353 -0.466 H1 E9N 27 E9N H12 H12 H 0 1 N N N 32.679 25.436 -5.493 3.912 -0.285 -0.018 H12 E9N 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 E9N CAT CAS DOUB Y N 1 E9N CAT CAU SING Y N 2 E9N CAS CAX SING Y N 3 E9N CAU CAV DOUB Y N 4 E9N CAX CAW DOUB Y N 5 E9N OAP CAN DOUB N N 6 E9N CAV CAW SING Y N 7 E9N CAW CAR SING N N 8 E9N CAN CAM SING N N 9 E9N CAN OAO SING N N 10 E9N CAM SAQ SING N N 11 E9N CAM CAK SING N N 12 E9N CAR SAQ SING N N 13 E9N CAK CAJ SING N N 14 E9N OAL CAJ SING N N 15 E9N CAK H2 SING N N 16 E9N CAM H3 SING N N 17 E9N OAO H4 SING N N 18 E9N CAR H5 SING N N 19 E9N CAR H6 SING N N 20 E9N CAV H7 SING N N 21 E9N CAU H8 SING N N 22 E9N CAT H9 SING N N 23 E9N CAS H10 SING N N 24 E9N CAX H11 SING N N 25 E9N CAJ O1 DOUB N N 26 E9N OAL H1 SING N N 27 E9N CAK H12 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 E9N 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-/m1/s1" E9N InChIKey InChI 1.03 PLQQDQFONINWJP-SECBINFHSA-N E9N SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@@H](SCc1ccccc1)C(O)=O" E9N SMILES CACTVS 3.385 "OC(=O)C[CH](SCc1ccccc1)C(O)=O" E9N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CS[C@H](CC(=O)O)C(=O)O" E9N 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 E9N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-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 E9N "Create component" 2018-03-07 EBI E9N "Initial release" 2018-03-21 RCSB #