data_M5P # _chem_comp.id M5P _chem_comp.name "(S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-11 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 224.319 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M5P _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 M5P C1 C1 C 0 1 Y N N 34.526 5.825 107.598 -3.200 -1.274 -0.589 C1 M5P 1 M5P C2 C2 C 0 1 Y N N 35.608 5.218 106.967 -4.458 -0.981 -1.079 C2 M5P 2 M5P C3 C3 C 0 1 Y N N 36.908 5.561 107.329 -5.152 0.112 -0.594 C3 M5P 3 M5P C4 C4 C 0 1 Y N N 37.123 6.506 108.330 -4.587 0.911 0.382 C4 M5P 4 M5P C5 C5 C 0 1 Y N N 36.042 7.111 108.961 -3.329 0.617 0.873 C5 M5P 5 M5P C6 C6 C 0 1 Y N N 34.740 6.778 108.589 -2.635 -0.475 0.387 C6 M5P 6 M5P C7 C7 C 0 1 N N N 33.548 7.572 109.132 -1.263 -0.795 0.923 C7 M5P 7 M5P C8 C8 C 0 1 N N N 33.736 9.042 108.751 -0.206 -0.074 0.082 C8 M5P 8 M5P C9 C9 C 0 1 N N N 32.435 9.736 108.344 1.186 -0.399 0.626 C9 M5P 9 M5P C10 C10 C 0 1 N N S 32.774 11.019 107.582 2.247 0.216 -0.289 C10 M5P 10 M5P C12 C12 C 0 1 N N N 31.575 11.587 106.822 2.166 1.719 -0.213 C12 M5P 11 M5P O2 O2 O 0 1 N N N 31.466 11.377 105.613 1.344 2.244 0.500 O2 M5P 12 M5P O1 O1 O 0 1 N N N 30.733 12.274 107.393 3.007 2.474 -0.938 O1 M5P 13 M5P C11 C11 C 0 1 N N N 33.384 12.080 108.495 3.636 -0.243 0.159 C11 M5P 14 M5P S1 S1 S 0 1 N N N 35.149 12.323 108.079 3.791 -2.033 -0.091 S1 M5P 15 M5P H1 H1 H 0 1 N N N 33.518 5.556 107.318 -2.659 -2.131 -0.964 H1 M5P 16 M5P H2 H2 H 0 1 N N N 35.439 4.481 106.196 -4.899 -1.606 -1.842 H2 M5P 17 M5P H3 H3 H 0 1 N N N 37.748 5.095 106.835 -6.135 0.341 -0.978 H3 M5P 18 M5P H4 H4 H 0 1 N N N 38.131 6.769 108.616 -5.129 1.765 0.761 H4 M5P 19 M5P H5 H5 H 0 1 N N N 36.211 7.840 109.740 -2.887 1.242 1.636 H5 M5P 20 M5P H71 1H7 H 0 1 N N N 32.614 7.189 108.695 -1.191 -0.463 1.959 H71 M5P 21 M5P H72 2H7 H 0 1 N N N 33.491 7.469 110.226 -1.095 -1.870 0.873 H72 M5P 22 M5P H81 1H8 H 0 1 N N N 34.150 9.572 109.622 -0.279 -0.405 -0.954 H81 M5P 23 M5P H82 2H8 H 0 1 N N N 34.408 9.070 107.880 -0.374 1.002 0.132 H82 M5P 24 M5P H91 1H9 H 0 1 N N N 31.845 9.068 107.699 1.290 0.013 1.630 H91 M5P 25 M5P H92 2H9 H 0 1 N N N 31.847 9.980 109.241 1.320 -1.480 0.661 H92 M5P 26 M5P H10 H10 H 0 1 N N N 33.530 10.735 106.835 2.072 -0.106 -1.316 H10 M5P 27 M5P HO1 HO1 H 0 1 N N N 30.078 12.559 106.766 2.916 3.433 -0.856 HO1 M5P 28 M5P H111 1H11 H 0 0 N N N 32.845 13.029 108.360 4.396 0.273 -0.427 H111 M5P 29 M5P H112 2H11 H 0 0 N N N 33.301 11.748 109.540 3.772 -0.010 1.216 H112 M5P 30 M5P HS1 HS1 H 0 1 N N N 35.287 12.381 106.788 5.039 -2.291 0.339 HS1 M5P 31 # 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 M5P C1 C2 SING Y N 1 M5P C1 C6 DOUB Y N 2 M5P C1 H1 SING N N 3 M5P C2 C3 DOUB Y N 4 M5P C2 H2 SING N N 5 M5P C3 C4 SING Y N 6 M5P C3 H3 SING N N 7 M5P C4 C5 DOUB Y N 8 M5P C4 H4 SING N N 9 M5P C5 C6 SING Y N 10 M5P C5 H5 SING N N 11 M5P C6 C7 SING N N 12 M5P C7 C8 SING N N 13 M5P C7 H71 SING N N 14 M5P C7 H72 SING N N 15 M5P C8 C9 SING N N 16 M5P C8 H81 SING N N 17 M5P C8 H82 SING N N 18 M5P C9 C10 SING N N 19 M5P C9 H91 SING N N 20 M5P C9 H92 SING N N 21 M5P C10 C12 SING N N 22 M5P C10 C11 SING N N 23 M5P C10 H10 SING N N 24 M5P C12 O2 DOUB N N 25 M5P C12 O1 SING N N 26 M5P O1 HO1 SING N N 27 M5P C11 S1 SING N N 28 M5P C11 H111 SING N N 29 M5P C11 H112 SING N N 30 M5P S1 HS1 SING N N 31 # 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 M5P SMILES ACDLabs 10.04 "O=C(O)C(CCCc1ccccc1)CS" M5P SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@@H](CS)CCCc1ccccc1" M5P SMILES CACTVS 3.341 "OC(=O)[CH](CS)CCCc1ccccc1" M5P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCC[C@H](CS)C(=O)O" M5P SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCCC(CS)C(=O)O" M5P InChI InChI 1.03 "InChI=1S/C12H16O2S/c13-12(14)11(9-15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,14)/t11-/m1/s1" M5P InChIKey InChI 1.03 HEPZYEZEUMVYDV-LLVKDONJSA-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 M5P "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-5-phenyl-2-(sulfanylmethyl)pentanoic acid" M5P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-5-phenyl-2-(sulfanylmethyl)pentanoic 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 M5P "Create component" 2007-05-11 RCSB M5P "Modify descriptor" 2011-06-04 RCSB #