data_D8L # _chem_comp.id D8L _chem_comp.name "(2R)-3-(1H-indol-3-yl)-2-methylsulfanyl-propanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-19 _chem_comp.pdbx_modified_date 2020-07-10 _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 235.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D8L _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 6KFW _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 D8L C4 C1 C 0 1 Y N N 55.886 25.254 49.521 -2.779 -0.674 -0.112 C4 D8L 1 D8L C5 C2 C 0 1 Y N N 54.979 26.330 49.399 -1.788 0.310 -0.279 C5 D8L 2 D8L C6 C3 C 0 1 Y N N 53.612 26.059 49.509 -2.040 1.627 0.112 C6 D8L 3 D8L C11 C4 C 0 1 N N N 58.181 30.072 49.056 2.931 -1.168 2.018 C11 D8L 4 D8L C7 C5 C 0 1 Y N N 57.057 27.121 49.209 -0.982 -1.660 -1.031 C7 D8L 5 D8L C8 C6 C 0 1 Y N N 55.757 27.523 49.189 -0.638 -0.371 -0.879 C8 D8L 6 D8L C9 C7 C 0 1 N N N 55.239 28.916 48.956 0.682 0.254 -1.248 C9 D8L 7 D8L C10 C8 C 0 1 N N R 55.462 29.834 50.146 1.592 0.288 -0.019 C10 D8L 8 D8L C12 C9 C 0 1 N N N 54.835 31.231 50.068 2.864 1.023 -0.356 C12 D8L 9 D8L N1 N1 N 0 1 Y N N 57.139 25.766 49.389 -2.259 -1.858 -0.583 N1 D8L 10 D8L C3 C10 C 0 1 Y N N 55.475 23.946 49.738 -4.004 -0.319 0.444 C3 D8L 11 D8L C1 C11 C 0 1 Y N N 53.208 24.767 49.759 -3.250 1.953 0.656 C1 D8L 12 D8L C2 C12 C 0 1 Y N N 54.130 23.726 49.880 -4.232 0.986 0.823 C2 D8L 13 D8L O1 O1 O 0 1 N N N 55.577 32.201 49.896 3.293 1.002 -1.486 O1 D8L 14 D8L O2 O2 O 0 1 N N N 53.696 31.277 50.255 3.521 1.700 0.599 O2 D8L 15 D8L S1 S1 S 0 1 N N N 57.153 30.206 50.553 1.990 -1.408 0.486 S1 D8L 16 D8L H4 H1 H 0 1 N N N 52.885 26.850 49.400 -1.281 2.385 -0.015 H4 D8L 17 D8L H10 H2 H 0 1 N N N 59.227 30.302 49.307 3.820 -0.574 1.809 H10 D8L 18 D8L H11 H3 H 0 1 N N N 58.116 29.049 48.657 2.310 -0.649 2.748 H11 D8L 19 D8L H12 H4 H 0 1 N N N 57.821 30.784 48.299 3.227 -2.138 2.418 H12 D8L 20 D8L H6 H5 H 0 1 N N N 57.906 27.779 49.098 -0.346 -2.425 -1.452 H6 D8L 21 D8L H7 H6 H 0 1 N N N 55.755 29.341 48.083 1.155 -0.334 -2.035 H7 D8L 22 D8L H8 H7 H 0 1 N N N 54.159 28.860 48.753 0.515 1.271 -1.605 H8 D8L 23 D8L H9 H8 H 0 1 N N N 55.055 29.335 51.038 1.082 0.800 0.797 H9 D8L 24 D8L H5 H9 H 0 1 N N N 57.987 25.236 49.419 -2.727 -2.708 -0.591 H5 D8L 25 D8L H3 H10 H 0 1 N N N 56.186 23.135 49.793 -4.774 -1.065 0.578 H3 D8L 26 D8L H1 H11 H 0 1 N N N 52.154 24.554 49.864 -3.445 2.971 0.959 H1 D8L 27 D8L H2 H12 H 0 1 N N N 53.776 22.727 50.090 -5.184 1.259 1.254 H2 D8L 28 D8L H13 H13 H 0 1 N N N 53.411 32.183 50.257 4.332 2.156 0.335 H13 D8L 29 # # 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 D8L C9 C8 SING N N 1 D8L C9 C10 SING N N 2 D8L C11 S1 SING N N 3 D8L C8 C7 DOUB Y N 4 D8L C8 C5 SING Y N 5 D8L C7 N1 SING Y N 6 D8L N1 C4 SING Y N 7 D8L C5 C6 DOUB Y N 8 D8L C5 C4 SING Y N 9 D8L C6 C1 SING Y N 10 D8L C4 C3 DOUB Y N 11 D8L C3 C2 SING Y N 12 D8L C1 C2 DOUB Y N 13 D8L O1 C12 DOUB N N 14 D8L C12 C10 SING N N 15 D8L C12 O2 SING N N 16 D8L C10 S1 SING N N 17 D8L C6 H4 SING N N 18 D8L C11 H10 SING N N 19 D8L C11 H11 SING N N 20 D8L C11 H12 SING N N 21 D8L C7 H6 SING N N 22 D8L C9 H7 SING N N 23 D8L C9 H8 SING N N 24 D8L C10 H9 SING N N 25 D8L N1 H5 SING N N 26 D8L C3 H3 SING N N 27 D8L C1 H1 SING N N 28 D8L C2 H2 SING N N 29 D8L O2 H13 SING N N 30 # # 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 D8L InChI InChI 1.03 "InChI=1S/C12H13NO2S/c1-16-11(12(14)15)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6H2,1H3,(H,14,15)/t11-/m1/s1" D8L InChIKey InChI 1.03 ZGMAESWNIVTLJE-LLVKDONJSA-N D8L SMILES_CANONICAL CACTVS 3.385 "CS[C@H](Cc1c[nH]c2ccccc12)C(O)=O" D8L SMILES CACTVS 3.385 "CS[CH](Cc1c[nH]c2ccccc12)C(O)=O" D8L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS[C@H](Cc1c[nH]c2c1cccc2)C(=O)O" D8L SMILES "OpenEye OEToolkits" 2.0.7 "CSC(Cc1c[nH]c2c1cccc2)C(=O)O" # _pdbx_chem_comp_identifier.comp_id D8L _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 "(2~{R})-3-(1~{H}-indol-3-yl)-2-methylsulfanyl-propanoic 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 D8L "Create component" 2019-07-19 PDBJ D8L "Modify coordinates" 2019-12-25 PDBJ D8L "Initial release" 2020-07-15 RCSB ##