data_8PO # _chem_comp.id 8PO _chem_comp.name "(2R)-2-(4-hydroxyphenyl)-2-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(R)-2-(4-hydroxyphenyl)-2-((S)-3-mercapto-2-methylpropanamido)acetic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-24 _chem_comp.pdbx_modified_date 2021-03-01 _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 269.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8PO _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 5Y6E _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 8PO C13 C1 C 0 1 N N N -46.743 -19.376 9.430 -4.149 -0.101 -0.474 C13 8PO 1 8PO O18 O1 O 0 1 N N N -51.122 -20.154 8.463 1.699 3.069 0.086 O18 8PO 2 8PO C12 C2 C 0 1 N N S -47.106 -18.353 8.358 -2.848 -0.537 0.205 C12 8PO 3 8PO C10 C3 C 0 1 N N N -47.921 -19.089 7.303 -1.704 0.288 -0.326 C10 8PO 4 8PO C01 C4 C 0 1 N N R -50.165 -19.569 6.337 0.659 0.881 -0.385 C01 8PO 5 8PO C02 C5 C 0 1 Y N N -51.215 -18.742 5.617 1.946 0.112 -0.229 C02 8PO 6 8PO C03 C6 C 0 1 Y N N -51.486 -19.046 4.290 2.172 -0.632 0.913 C03 8PO 7 8PO C04 C7 C 0 1 Y N N -52.462 -18.353 3.610 3.349 -1.342 1.056 C04 8PO 8 8PO C05 C8 C 0 1 Y N N -53.164 -17.342 4.248 4.304 -1.306 0.051 C05 8PO 9 8PO C06 C9 C 0 1 Y N N -52.897 -17.044 5.572 4.075 -0.558 -1.095 C06 8PO 10 8PO C07 C10 C 0 1 Y N N -51.915 -17.736 6.261 2.897 0.149 -1.233 C07 8PO 11 8PO O08 O2 O 0 1 N N N -54.142 -16.634 3.541 5.463 -2.003 0.188 O08 8PO 12 8PO N09 N1 N 0 1 N N N -49.318 -18.853 7.262 -0.454 0.079 0.131 N09 8PO 13 8PO O11 O3 O 0 1 N N N -47.424 -19.836 6.535 -1.909 1.140 -1.164 O11 8PO 14 8PO S14 S1 S 0 1 N N N -48.217 -20.067 10.237 -5.545 -0.989 0.270 S14 8PO 15 8PO C15 C11 C 0 1 N N N -45.828 -17.826 7.696 -2.590 -2.016 -0.089 C15 8PO 16 8PO C16 C12 C 0 1 N N N -50.953 -20.504 7.261 0.748 2.172 0.387 C16 8PO 17 8PO O17 O4 O 0 1 N N N -51.409 -21.592 6.838 -0.037 2.399 1.277 O17 8PO 18 8PO H1 H1 H 0 1 N N N -46.177 -20.195 8.962 -4.287 0.971 -0.339 H1 8PO 19 8PO H2 H2 H 0 1 N N N -46.118 -18.886 10.191 -4.097 -0.331 -1.538 H2 8PO 20 8PO H3 H3 H 0 1 N N N -51.616 -20.824 8.922 1.717 3.883 0.609 H3 8PO 21 8PO H4 H4 H 0 1 N N N -47.687 -17.525 8.791 -2.933 -0.390 1.282 H4 8PO 22 8PO H5 H5 H 0 1 N N N -49.574 -20.154 5.616 0.491 1.099 -1.439 H5 8PO 23 8PO H6 H6 H 0 1 N N N -50.931 -19.826 3.791 1.428 -0.659 1.696 H6 8PO 24 8PO H7 H7 H 0 1 N N N -52.681 -18.597 2.581 3.525 -1.923 1.949 H7 8PO 25 8PO H8 H8 H 0 1 N N N -53.457 -16.267 6.071 4.818 -0.529 -1.879 H8 8PO 26 8PO H9 H9 H 0 1 N N N -51.697 -17.493 7.291 2.716 0.729 -2.126 H9 8PO 27 8PO H10 H10 H 0 1 N N N -54.532 -15.979 4.108 5.422 -2.906 -0.154 H10 8PO 28 8PO H11 H11 H 0 1 N N N -49.723 -18.181 7.882 -0.290 -0.603 0.802 H11 8PO 29 8PO H12 H12 H 0 1 N N N -47.694 -20.894 11.093 -6.603 -0.515 -0.413 H12 8PO 30 8PO H13 H13 H 0 1 N N N -45.223 -17.290 8.442 -3.418 -2.612 0.295 H13 8PO 31 8PO H14 H14 H 0 1 N N N -45.249 -18.670 7.293 -2.505 -2.163 -1.166 H14 8PO 32 8PO H15 H15 H 0 1 N N N -46.095 -17.140 6.878 -1.664 -2.326 0.394 H15 8PO 33 # # 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 8PO O08 C05 SING N N 1 8PO C04 C05 DOUB Y N 2 8PO C04 C03 SING Y N 3 8PO C05 C06 SING Y N 4 8PO C03 C02 DOUB Y N 5 8PO C06 C07 DOUB Y N 6 8PO C02 C07 SING Y N 7 8PO C02 C01 SING N N 8 8PO C01 C16 SING N N 9 8PO C01 N09 SING N N 10 8PO O11 C10 DOUB N N 11 8PO O17 C16 DOUB N N 12 8PO C16 O18 SING N N 13 8PO N09 C10 SING N N 14 8PO C10 C12 SING N N 15 8PO C15 C12 SING N N 16 8PO C12 C13 SING N N 17 8PO C13 S14 SING N N 18 8PO C13 H1 SING N N 19 8PO C13 H2 SING N N 20 8PO O18 H3 SING N N 21 8PO C12 H4 SING N N 22 8PO C01 H5 SING N N 23 8PO C03 H6 SING N N 24 8PO C04 H7 SING N N 25 8PO C06 H8 SING N N 26 8PO C07 H9 SING N N 27 8PO O08 H10 SING N N 28 8PO N09 H11 SING N N 29 8PO S14 H12 SING N N 30 8PO C15 H13 SING N N 31 8PO C15 H14 SING N N 32 8PO C15 H15 SING N N 33 # # 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 8PO InChI InChI 1.03 "InChI=1S/C12H15NO4S/c1-7(6-18)11(15)13-10(12(16)17)8-2-4-9(14)5-3-8/h2-5,7,10,14,18H,6H2,1H3,(H,13,15)(H,16,17)/t7-,10-/m1/s1" 8PO InChIKey InChI 1.03 XFVAHOYBWXJSDW-GMSGAONNSA-N 8PO SMILES_CANONICAL CACTVS 3.385 "C[C@H](CS)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1" 8PO SMILES CACTVS 3.385 "C[CH](CS)C(=O)N[CH](C(O)=O)c1ccc(O)cc1" 8PO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CS)C(=O)N[C@H](c1ccc(cc1)O)C(=O)O" 8PO SMILES "OpenEye OEToolkits" 2.0.6 "CC(CS)C(=O)NC(c1ccc(cc1)O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id 8PO _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 "(2~{R})-2-(4-hydroxyphenyl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]ethanoic 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 8PO "Create component" 2017-08-24 PDBJ 8PO "Initial release" 2018-01-24 RCSB 8PO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8PO _pdbx_chem_comp_synonyms.name "(R)-2-(4-hydroxyphenyl)-2-((S)-3-mercapto-2-methylpropanamido)acetic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##