data_D9L # _chem_comp.id D9L _chem_comp.name "4-(2-acetamidoethylsulfanyl)-4-oxidanylidene-butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-24 _chem_comp.pdbx_modified_date 2020-07-24 _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 219.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D9L _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 6KJJ _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 D9L C10 C1 C 0 1 N N N 126.369 -27.762 54.456 2.618 0.484 -0.000 C10 D9L 1 D9L C11 C2 C 0 1 N N N 126.345 -26.252 54.253 3.639 -0.656 0.000 C11 D9L 2 D9L C12 C3 C 0 1 N N N 125.145 -25.625 54.955 5.032 -0.082 -0.000 C12 D9L 3 D9L C02 C4 C 0 1 N N N 127.247 -28.170 55.634 1.224 -0.089 -0.000 C02 D9L 4 D9L C04 C5 C 0 1 N N N 126.850 -30.796 56.944 -1.469 -0.264 0.000 C04 D9L 5 D9L C05 C6 C 0 1 N N N 125.937 -31.770 56.202 -2.818 0.458 -0.000 C05 D9L 6 D9L C07 C7 C 0 1 N N N 126.004 -34.159 55.429 -5.184 -0.121 0.000 C07 D9L 7 D9L C08 C8 C 0 1 N N N 124.490 -34.248 55.601 -6.298 -1.137 0.001 C08 D9L 8 D9L N06 N1 N 0 1 N N N 126.693 -32.919 55.738 -3.900 -0.529 0.000 N06 D9L 9 D9L O01 O1 O 0 1 N N N 127.517 -27.378 56.473 1.063 -1.292 0.000 O01 D9L 10 D9L O09 O2 O 0 1 N N N 126.616 -35.100 55.047 -5.444 1.064 -0.000 O09 D9L 11 D9L O13 O3 O 0 1 N N N 125.325 -24.779 55.869 6.095 -0.901 -0.000 O13 D9L 12 D9L O14 O4 O 0 1 N N N 123.978 -25.956 54.621 5.193 1.116 -0.001 O14 D9L 13 D9L S03 S1 S 0 1 N N N 127.859 -29.874 55.748 -0.131 0.956 -0.000 S03 D9L 14 D9L H1 H1 H 0 1 N N N 125.342 -28.111 54.641 2.759 1.098 0.890 H1 D9L 15 D9L H2 H2 H 0 1 N N N 126.758 -28.236 53.543 2.758 1.097 -0.890 H2 D9L 16 D9L H3 H3 H 0 1 N N N 127.269 -25.819 54.664 3.498 -1.269 0.890 H3 D9L 17 D9L H4 H4 H 0 1 N N N 126.286 -26.035 53.176 3.498 -1.269 -0.890 H4 D9L 18 D9L H5 H5 H 0 1 N N N 127.509 -31.357 57.623 -1.391 -0.888 0.890 H5 D9L 19 D9L H6 H6 H 0 1 N N N 126.238 -30.092 57.526 -1.391 -0.889 -0.890 H6 D9L 20 D9L H7 H7 H 0 1 N N N 125.488 -31.259 55.338 -2.895 1.083 0.890 H7 D9L 21 D9L H8 H8 H 0 1 N N N 125.141 -32.110 56.881 -2.895 1.082 -0.890 H8 D9L 22 D9L H9 H9 H 0 1 N N N 124.148 -35.256 55.324 -5.873 -2.141 0.001 H9 D9L 23 D9L H10 H10 H 0 1 N N N 124.228 -34.047 56.650 -6.912 -1.002 0.891 H10 D9L 24 D9L H11 H11 H 0 1 N N N 124.003 -33.504 54.953 -6.912 -1.002 -0.889 H11 D9L 25 D9L H12 H12 H 0 1 N N N 127.685 -32.857 55.632 -3.692 -1.477 0.001 H12 D9L 26 D9L H13 H13 H 0 1 N N N 124.484 -24.488 56.202 6.969 -0.487 -0.000 H13 D9L 27 # # 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 D9L C11 C10 SING N N 1 D9L C11 C12 SING N N 2 D9L C10 C02 SING N N 3 D9L O14 C12 DOUB N N 4 D9L C12 O13 SING N N 5 D9L O09 C07 DOUB N N 6 D9L C07 C08 SING N N 7 D9L C07 N06 SING N N 8 D9L C02 S03 SING N N 9 D9L C02 O01 DOUB N N 10 D9L N06 C05 SING N N 11 D9L S03 C04 SING N N 12 D9L C05 C04 SING N N 13 D9L C10 H1 SING N N 14 D9L C10 H2 SING N N 15 D9L C11 H3 SING N N 16 D9L C11 H4 SING N N 17 D9L C04 H5 SING N N 18 D9L C04 H6 SING N N 19 D9L C05 H7 SING N N 20 D9L C05 H8 SING N N 21 D9L C08 H9 SING N N 22 D9L C08 H10 SING N N 23 D9L C08 H11 SING N N 24 D9L N06 H12 SING N N 25 D9L O13 H13 SING N N 26 # # 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 D9L InChI InChI 1.03 "InChI=1S/C8H13NO4S/c1-6(10)9-4-5-14-8(13)3-2-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)" D9L InChIKey InChI 1.03 CFWQREQCJRMMCP-UHFFFAOYSA-N D9L SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCCSC(=O)CCC(O)=O" D9L SMILES CACTVS 3.385 "CC(=O)NCCSC(=O)CCC(O)=O" D9L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCCSC(=O)CCC(=O)O" D9L SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NCCSC(=O)CCC(=O)O" # _pdbx_chem_comp_identifier.comp_id D9L _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-(2-acetamidoethylsulfanyl)-4-oxidanylidene-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 D9L "Create component" 2019-07-24 PDBJ D9L "Initial release" 2020-07-29 RCSB ##