data_BTW # _chem_comp.id BTW _chem_comp.name "(2S,3R)-2-benzyl-3-sulfanylbutanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2S,3R)-2-benzyl-3-mercaptobutanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-09 _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 210.293 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BTW _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 3I1U _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 BTW C1 C1 C 0 1 N N N 7.646 2.953 5.920 0.093 -1.092 -0.389 C1 BTW 1 BTW O1 O1 O 0 1 N N N 7.389 5.384 3.587 -0.175 1.532 -0.660 O1 BTW 2 BTW C2 C2 C 0 1 N N S 6.600 3.955 5.354 -0.812 -0.355 0.601 C2 BTW 3 BTW C3 C3 C 0 1 N N R 5.138 3.467 5.491 -2.234 -0.911 0.503 C3 BTW 4 BTW C4 C4 C 0 1 N N N 4.543 3.784 6.822 -3.139 -0.174 1.492 C4 BTW 5 BTW C5 C5 C 0 1 Y N N 9.056 3.567 5.905 1.516 -0.631 -0.207 C5 BTW 6 BTW C6 C6 C 0 1 Y N N 9.821 3.547 4.734 2.346 -1.286 0.684 C6 BTW 7 BTW C7 C7 C 0 1 Y N N 11.092 4.126 4.692 3.651 -0.863 0.851 C7 BTW 8 BTW C8 C8 C 0 1 Y N N 11.590 4.746 5.841 4.127 0.214 0.127 C8 BTW 9 BTW C10 C10 C 0 1 Y N N 9.570 4.183 7.048 1.993 0.443 -0.935 C10 BTW 10 BTW C9 C9 C 0 1 Y N N 10.834 4.769 7.017 3.297 0.868 -0.765 C9 BTW 11 BTW C11 C11 C 0 1 N N N 6.931 4.252 3.870 -0.824 1.116 0.271 C11 BTW 12 BTW O2 O2 O 0 1 N N N 6.726 3.327 3.046 -1.556 1.964 1.011 O2 BTW 13 BTW S1 S1 S 0 1 N N N 4.030 4.383 4.390 -2.861 -0.674 -1.183 S1 BTW 14 BTW H1 H1 H 0 1 N N N 7.376 2.700 6.956 0.032 -2.165 -0.206 H1 BTW 15 BTW H1A H1A H 0 1 N N N 7.647 2.051 5.290 -0.231 -0.877 -1.407 H1A BTW 16 BTW H2 H2 H 0 1 N N N 6.670 4.872 5.958 -0.435 -0.497 1.613 H2 BTW 17 BTW H3 H3 H 0 1 N N N 5.207 2.388 5.287 -2.226 -1.974 0.741 H3 BTW 18 BTW H4 H4 H 0 1 N N N 5.343 3.862 7.573 -3.148 0.890 1.253 H4 BTW 19 BTW H4A H4A H 0 1 N N N 4.001 4.740 6.763 -4.152 -0.570 1.422 H4A BTW 20 BTW H4B H4B H 0 1 N N N 3.846 2.984 7.112 -2.763 -0.316 2.505 H4B BTW 21 BTW H6 H6 H 0 1 N N N 9.423 3.076 3.847 1.974 -2.127 1.250 H6 BTW 22 BTW H7 H7 H 0 1 N N N 11.680 4.095 3.786 4.300 -1.374 1.548 H7 BTW 23 BTW H8 H8 H 0 1 N N N 12.565 5.210 5.821 5.147 0.545 0.258 H8 BTW 24 BTW H10 H10 H 0 1 N N N 8.987 4.205 7.957 1.346 0.951 -1.634 H10 BTW 25 BTW H9 H9 H 0 1 N N N 11.231 5.242 7.903 3.669 1.710 -1.330 H9 BTW 26 BTW HO2 HO2 H 0 1 N N N 6.972 3.618 2.175 -1.531 2.898 0.762 HO2 BTW 27 BTW HS1 HS1 H 0 1 N N N 2.901 4.603 4.995 -2.817 0.661 -1.337 HS1 BTW 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 BTW C1 C2 SING N N 1 BTW C1 C5 SING N N 2 BTW O1 C11 DOUB N N 3 BTW C2 C3 SING N N 4 BTW C2 C11 SING N N 5 BTW C3 C4 SING N N 6 BTW C3 S1 SING N N 7 BTW C5 C6 DOUB Y N 8 BTW C5 C10 SING Y N 9 BTW C6 C7 SING Y N 10 BTW C7 C8 DOUB Y N 11 BTW C8 C9 SING Y N 12 BTW C10 C9 DOUB Y N 13 BTW C11 O2 SING N N 14 BTW C1 H1 SING N N 15 BTW C1 H1A SING N N 16 BTW C2 H2 SING N N 17 BTW C3 H3 SING N N 18 BTW C4 H4 SING N N 19 BTW C4 H4A SING N N 20 BTW C4 H4B SING N N 21 BTW C6 H6 SING N N 22 BTW C7 H7 SING N N 23 BTW C8 H8 SING N N 24 BTW C10 H10 SING N N 25 BTW C9 H9 SING N N 26 BTW O2 HO2 SING N N 27 BTW S1 HS1 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 BTW SMILES ACDLabs 10.04 "O=C(O)C(C(S)C)Cc1ccccc1" BTW SMILES_CANONICAL CACTVS 3.341 "C[C@@H](S)[C@@H](Cc1ccccc1)C(O)=O" BTW SMILES CACTVS 3.341 "C[CH](S)[CH](Cc1ccccc1)C(O)=O" BTW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](Cc1ccccc1)C(=O)O)S" BTW SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(Cc1ccccc1)C(=O)O)S" BTW InChI InChI 1.03 "InChI=1S/C11H14O2S/c1-8(14)10(11(12)13)7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,12,13)/t8-,10-/m1/s1" BTW InChIKey InChI 1.03 LYLMADGMEFUMHJ-PSASIEDQSA-N # # 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 BTW "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3R)-2-benzyl-3-sulfanylbutanoic acid" BTW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-2-(phenylmethyl)-3-sulfanyl-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 BTW "Create component" 2009-07-09 PDBJ BTW "Modify aromatic_flag" 2011-06-04 RCSB BTW "Modify descriptor" 2011-06-04 RCSB BTW "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BTW _pdbx_chem_comp_synonyms.name "(2S,3R)-2-benzyl-3-mercaptobutanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##