data_SA2 # _chem_comp.id SA2 _chem_comp.name "(3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-AZA-5-CARBOXY-6-SULFENATE-6-METHYL-8-OXA-9-OXO-TRIS-2-TRANS-DECENEDIOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-09 _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 365.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SA2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2H5S _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 SA2 O23 O23 O 0 1 N N N 35.096 59.438 3.889 8.600 -0.417 0.397 O23 SA2 1 SA2 C20 C20 C 0 1 N N N 35.768 60.316 3.306 7.401 0.043 0.009 C20 SA2 2 SA2 O22 O22 O 0 1 N N N 36.993 60.510 3.440 7.330 0.939 -0.799 O22 SA2 3 SA2 C19 C19 C 0 1 N N N 35.018 61.241 2.346 6.142 -0.559 0.579 C19 SA2 4 SA2 C18 C18 C 0 1 N N N 35.545 61.089 0.917 4.923 0.141 -0.026 C18 SA2 5 SA2 C17 C17 C 0 1 N N N 34.802 62.002 -0.060 3.645 -0.469 0.554 C17 SA2 6 SA2 C16 C16 C 0 1 N N N 34.863 63.431 0.297 2.445 0.220 -0.042 C16 SA2 7 SA2 O24 O24 O 0 1 N N N 35.869 64.093 0.044 2.595 1.108 -0.847 O24 SA2 8 SA2 O15 O15 O 0 1 N N N 33.790 63.978 0.931 1.208 -0.153 0.322 O15 SA2 9 SA2 C14 C14 C 0 1 N N N 33.988 65.359 1.270 0.051 0.511 -0.252 C14 SA2 10 SA2 C2 C2 C 0 1 N N R 32.791 65.897 2.039 -1.227 -0.100 0.327 C2 SA2 11 SA2 S1 S1 S 0 1 N N R 33.213 67.585 2.610 -1.286 -1.869 -0.070 S1 SA2 12 SA2 O13 O13 O 0 1 N N N 34.317 67.496 3.622 -1.268 -1.798 -1.591 O13 SA2 13 SA2 O12 O12 O 0 1 N N N 33.691 68.392 1.438 -0.011 -2.450 0.165 O12 SA2 14 SA2 C21 C21 C 0 1 N N N 31.590 65.955 1.091 -1.236 0.082 1.847 C21 SA2 15 SA2 C3 C3 C 0 1 N N S 32.517 64.973 3.233 -2.446 0.600 -0.277 C3 SA2 16 SA2 C9 C9 C 0 1 N N N 31.320 65.464 4.054 -2.335 2.086 -0.053 C9 SA2 17 SA2 O10 O10 O 0 1 N N N 31.498 66.462 4.786 -1.290 2.764 -0.554 O10 SA2 18 SA2 O11 O11 O 0 1 N N N 30.250 64.829 3.934 -3.186 2.667 0.578 O11 SA2 19 SA2 N4 N4 N 0 1 N N N 33.716 64.931 4.084 -3.664 0.099 0.364 N4 SA2 20 SA2 C5 C5 C 0 1 N N N 33.780 63.944 4.977 -4.855 0.156 -0.297 C5 SA2 21 SA2 C6 C6 C 0 1 N N N 32.981 62.645 4.936 -5.982 -0.307 0.296 C6 SA2 22 SA2 C7 C7 C 0 1 N N N 33.387 61.610 5.771 -7.207 -0.249 -0.384 C7 SA2 23 SA2 O8 O8 O 0 1 N N N 34.371 61.795 6.487 -8.217 -0.664 0.148 O8 SA2 24 SA2 HO23 HO23 H 0 0 N N N 35.663 58.931 4.459 9.408 -0.032 0.031 HO23 SA2 25 SA2 H191 1H19 H 0 0 N N N 35.170 62.282 2.669 6.136 -0.429 1.661 H191 SA2 26 SA2 H192 2H19 H 0 0 N N N 33.949 60.983 2.363 6.106 -1.622 0.340 H192 SA2 27 SA2 H181 1H18 H 0 0 N N N 35.388 60.047 0.601 4.929 0.011 -1.108 H181 SA2 28 SA2 H182 2H18 H 0 0 N N N 36.613 61.353 0.904 4.959 1.204 0.213 H182 SA2 29 SA2 H171 1H17 H 0 0 N N N 33.742 61.708 -0.034 3.639 -0.340 1.636 H171 SA2 30 SA2 H172 2H17 H 0 0 N N N 35.257 61.879 -1.054 3.610 -1.532 0.315 H172 SA2 31 SA2 H141 1H14 H 0 0 N N N 34.106 65.940 0.343 0.057 0.381 -1.334 H141 SA2 32 SA2 H142 2H14 H 0 0 N N N 34.889 65.451 1.895 0.086 1.574 -0.013 H142 SA2 33 SA2 HO13 HO13 H 0 0 N N N 35.155 67.477 3.176 -1.297 -2.710 -1.913 HO13 SA2 34 SA2 H211 1H21 H 0 0 N N N 31.597 65.071 0.436 -1.200 1.145 2.086 H211 SA2 35 SA2 H212 2H21 H 0 0 N N N 31.651 66.866 0.478 -2.146 -0.353 2.259 H212 SA2 36 SA2 H213 3H21 H 0 0 N N N 30.660 65.969 1.678 -0.368 -0.416 2.277 H213 SA2 37 SA2 H3 H3 H 0 1 N N N 32.278 63.968 2.855 -2.488 0.396 -1.347 H3 SA2 38 SA2 HO10 HO10 H 0 0 N N N 30.691 66.668 5.242 -1.219 3.718 -0.410 HO10 SA2 39 SA2 HN4 HN4 H 0 1 N N N 34.505 64.832 3.478 -3.624 -0.273 1.259 HN4 SA2 40 SA2 H52 2H5 H 0 1 N N N 34.460 64.076 5.806 -4.900 0.570 -1.293 H52 SA2 41 SA2 H62 2H6 H 0 1 N N N 32.130 62.533 4.281 -5.937 -0.722 1.293 H62 SA2 42 SA2 H7 H7 H 0 1 N N N 32.854 60.671 5.791 -7.252 0.165 -1.380 H7 SA2 43 # # 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 SA2 O23 C20 SING N N 1 SA2 O23 HO23 SING N N 2 SA2 C20 O22 DOUB N N 3 SA2 C20 C19 SING N N 4 SA2 C19 C18 SING N N 5 SA2 C19 H191 SING N N 6 SA2 C19 H192 SING N N 7 SA2 C18 C17 SING N N 8 SA2 C18 H181 SING N N 9 SA2 C18 H182 SING N N 10 SA2 C17 C16 SING N N 11 SA2 C17 H171 SING N N 12 SA2 C17 H172 SING N N 13 SA2 C16 O24 DOUB N N 14 SA2 C16 O15 SING N N 15 SA2 O15 C14 SING N N 16 SA2 C14 C2 SING N N 17 SA2 C14 H141 SING N N 18 SA2 C14 H142 SING N N 19 SA2 C2 S1 SING N N 20 SA2 C2 C21 SING N N 21 SA2 C2 C3 SING N N 22 SA2 S1 O13 SING N N 23 SA2 S1 O12 DOUB N N 24 SA2 O13 HO13 SING N N 25 SA2 C21 H211 SING N N 26 SA2 C21 H212 SING N N 27 SA2 C21 H213 SING N N 28 SA2 C3 C9 SING N N 29 SA2 C3 N4 SING N N 30 SA2 C3 H3 SING N N 31 SA2 C9 O10 SING N N 32 SA2 C9 O11 DOUB N N 33 SA2 O10 HO10 SING N N 34 SA2 N4 C5 SING N N 35 SA2 N4 HN4 SING N N 36 SA2 C5 C6 DOUB N E 37 SA2 C5 H52 SING N N 38 SA2 C6 C7 SING N N 39 SA2 C6 H62 SING N N 40 SA2 C7 O8 DOUB N N 41 SA2 C7 H7 SING N N 42 # # 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 SA2 SMILES ACDLabs 10.04 "O=C(OCC(S(=O)O)(C(C(=O)O)N\C=C\C=O)C)CCCC(=O)O" SA2 SMILES_CANONICAL CACTVS 3.341 "C[C@](COC(=O)CCCC(O)=O)([C@@H](N\C=C\C=O)C(O)=O)[S@@](O)=O" SA2 SMILES CACTVS 3.341 "C[C](COC(=O)CCCC(O)=O)([CH](NC=CC=O)C(O)=O)[S](O)=O" SA2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@](COC(=O)CCCC(=O)O)([C@H](C(=O)O)N\C=C\C=O)[S@](=O)O" SA2 SMILES "OpenEye OEToolkits" 1.5.0 "CC(COC(=O)CCCC(=O)O)(C(C(=O)O)NC=CC=O)S(=O)O" SA2 InChI InChI 1.03 "InChI=1S/C13H19NO9S/c1-13(24(21)22,11(12(19)20)14-6-3-7-15)8-23-10(18)5-2-4-9(16)17/h3,6-7,11,14H,2,4-5,8H2,1H3,(H,16,17)(H,19,20)(H,21,22)/b6-3+/t11-,13-/m0/s1" SA2 InChIKey InChI 1.03 ZLJAMSCQNNEARN-QDZHIHTESA-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 SA2 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-4-[(4-carboxybutanoyl)oxy]-N-[(1E)-3-oxoprop-1-en-1-yl]-3-sulfino-D-valine" SA2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-4-(5-hydroxy-5-oxo-pentanoyl)oxy-3-methyl-2-[[(E)-3-oxoprop-1-enyl]amino]-3-sulfino-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 SA2 "Create component" 2006-06-09 RCSB SA2 "Modify descriptor" 2011-06-04 RCSB SA2 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SA2 _pdbx_chem_comp_synonyms.name "4-AZA-5-CARBOXY-6-SULFENATE-6-METHYL-8-OXA-9-OXO-TRIS-2-TRANS-DECENEDIOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##