data_8PL # _chem_comp.id 8PL _chem_comp.name "(2R)-2-(4-fluorophenyl)-2-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 F N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(R)-2-(4-fluorophenyl)-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 2020-06-17 _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 271.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8PL _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 5Y6D _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 8PL C01 C1 C 0 1 N N R 122.070 38.535 132.373 -0.612 -0.894 -0.387 C01 8PL 1 8PL C02 C2 C 0 1 Y N N 121.934 37.064 132.004 -1.904 -0.133 -0.237 C02 8PL 2 8PL C03 C3 C 0 1 Y N N 120.724 36.413 132.167 -2.853 -0.178 -1.241 C03 8PL 3 8PL C04 C4 C 0 1 Y N N 120.622 35.070 131.848 -4.038 0.519 -1.105 C04 8PL 4 8PL C05 C5 C 0 1 Y N N 121.739 34.380 131.404 -4.275 1.263 0.038 C05 8PL 5 8PL C06 C6 C 0 1 Y N N 122.954 35.034 131.259 -3.324 1.309 1.044 C06 8PL 6 8PL C07 C7 C 0 1 Y N N 123.057 36.377 131.559 -2.141 0.606 0.907 C07 8PL 7 8PL F08 F1 F 0 1 N N N 121.610 33.052 131.109 -5.433 1.946 0.173 F08 8PL 8 8PL N09 N1 N 0 1 N N N 121.014 39.419 131.971 0.495 -0.084 0.128 N09 8PL 9 8PL C10 C8 C 0 1 N N N 121.391 40.639 131.336 1.748 -0.288 -0.325 C10 8PL 10 8PL O11 O1 O 0 1 N N N 122.537 40.904 131.126 1.959 -1.142 -1.160 O11 8PL 11 8PL C12 C9 C 0 1 N N S 120.285 41.598 131.002 2.886 0.545 0.205 C12 8PL 12 8PL C13 C10 C 0 1 N N N 120.344 42.683 132.075 4.190 0.115 -0.470 C13 8PL 13 8PL S14 S1 S 0 1 N N N 120.427 41.997 133.760 5.580 1.013 0.273 S14 8PL 14 8PL C15 C11 C 0 1 N N N 120.572 42.243 129.661 2.620 2.022 -0.096 C15 8PL 15 8PL C16 C12 C 0 1 N N N 122.072 38.580 133.907 -0.695 -2.183 0.390 C16 8PL 16 8PL O17 O2 O 0 1 N N N 121.031 38.882 134.541 0.090 -2.402 1.283 O17 8PL 17 8PL O18 O3 O 0 1 N N N 123.115 38.289 134.552 -1.641 -3.087 0.091 O18 8PL 18 8PL H1 H1 H 0 1 N N N 123.038 38.908 132.006 -0.440 -1.115 -1.440 H1 8PL 19 8PL H2 H2 H 0 1 N N N 119.864 36.949 132.541 -2.667 -0.759 -2.133 H2 8PL 20 8PL H3 H3 H 0 1 N N N 119.674 34.561 131.945 -4.779 0.483 -1.890 H3 8PL 21 8PL H4 H4 H 0 1 N N N 123.820 34.491 130.911 -3.507 1.889 1.936 H4 8PL 22 8PL H5 H5 H 0 1 N N N 124.001 36.889 131.449 -1.399 0.641 1.691 H5 8PL 23 8PL H6 H6 H 0 1 N N N 120.054 39.189 132.129 0.326 0.599 0.796 H6 8PL 24 8PL H7 H7 H 0 1 N N N 119.306 41.097 131.001 2.970 0.403 1.282 H7 8PL 25 8PL H8 H8 H 0 1 N N N 121.237 43.302 131.902 4.334 -0.957 -0.331 H8 8PL 26 8PL H9 H9 H 0 1 N N N 119.443 43.309 131.993 4.140 0.340 -1.535 H9 8PL 27 8PL H10 H10 H 0 1 N N N 120.468 43.073 134.488 6.642 0.543 -0.406 H10 8PL 28 8PL H11 H11 H 0 1 N N N 119.764 42.947 129.412 1.691 2.329 0.385 H11 8PL 29 8PL H12 H12 H 0 1 N N N 121.528 42.785 129.712 3.443 2.625 0.287 H12 8PL 30 8PL H13 H13 H 0 1 N N N 120.633 41.465 128.886 2.536 2.164 -1.173 H13 8PL 31 8PL H14 H14 H 0 1 N N N 122.938 38.348 135.484 -1.655 -3.898 0.617 H14 8PL 32 # # 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 8PL C15 C12 SING N N 1 8PL C12 C10 SING N N 2 8PL C12 C13 SING N N 3 8PL F08 C05 SING N N 4 8PL O11 C10 DOUB N N 5 8PL C06 C05 DOUB Y N 6 8PL C06 C07 SING Y N 7 8PL C10 N09 SING N N 8 8PL C05 C04 SING Y N 9 8PL C07 C02 DOUB Y N 10 8PL C04 C03 DOUB Y N 11 8PL N09 C01 SING N N 12 8PL C02 C03 SING Y N 13 8PL C02 C01 SING N N 14 8PL C13 S14 SING N N 15 8PL C01 C16 SING N N 16 8PL C16 O17 DOUB N N 17 8PL C16 O18 SING N N 18 8PL C01 H1 SING N N 19 8PL C03 H2 SING N N 20 8PL C04 H3 SING N N 21 8PL C06 H4 SING N N 22 8PL C07 H5 SING N N 23 8PL N09 H6 SING N N 24 8PL C12 H7 SING N N 25 8PL C13 H8 SING N N 26 8PL C13 H9 SING N N 27 8PL S14 H10 SING N N 28 8PL C15 H11 SING N N 29 8PL C15 H12 SING N N 30 8PL C15 H13 SING N N 31 8PL O18 H14 SING N N 32 # # 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 8PL InChI InChI 1.03 "InChI=1S/C12H14FNO3S/c1-7(6-18)11(15)14-10(12(16)17)8-2-4-9(13)5-3-8/h2-5,7,10,18H,6H2,1H3,(H,14,15)(H,16,17)/t7-,10-/m1/s1" 8PL InChIKey InChI 1.03 ZSKCTPXPUOLSKO-GMSGAONNSA-N 8PL SMILES_CANONICAL CACTVS 3.385 "C[C@H](CS)C(=O)N[C@@H](C(O)=O)c1ccc(F)cc1" 8PL SMILES CACTVS 3.385 "C[CH](CS)C(=O)N[CH](C(O)=O)c1ccc(F)cc1" 8PL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CS)C(=O)N[C@H](c1ccc(cc1)F)C(=O)O" 8PL SMILES "OpenEye OEToolkits" 2.0.6 "CC(CS)C(=O)NC(c1ccc(cc1)F)C(=O)O" # _pdbx_chem_comp_identifier.comp_id 8PL _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-fluorophenyl)-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 8PL "Create component" 2017-08-24 PDBJ 8PL "Initial release" 2018-01-24 RCSB 8PL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8PL _pdbx_chem_comp_synonyms.name "(R)-2-(4-fluorophenyl)-2-((S)-3-mercapto-2-methylpropanamido)acetic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##