data_02G # _chem_comp.id 02G _chem_comp.name "(3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H12 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-04 _chem_comp.pdbx_modified_date 2023-11-03 _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 176.233 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 02G _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 3RQD _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 02G C2 C2 C 0 1 N N N Y N N 1.311 -35.450 17.760 -2.157 0.738 -0.266 C2 02G 1 02G C7 C7 C 0 1 N N N N N N 2.268 -30.539 19.402 3.199 0.157 0.591 C7 02G 2 02G C6 C6 C 0 1 N N N N N N 1.910 -31.610 20.478 2.443 -0.461 -0.587 C6 02G 3 02G C5 C5 C 0 1 N N N N N N 2.287 -32.993 19.992 1.026 -0.760 -0.173 C5 02G 4 02G C4 C4 C 0 1 N N N N N N 1.412 -33.982 19.710 0.025 -0.275 -0.865 C4 02G 5 02G CA C3 C 0 1 N N S Y N N 1.773 -35.368 19.209 -1.393 -0.574 -0.452 C3 02G 6 02G C C1 C 0 1 N N N Y N Y 1.719 -36.712 17.034 -3.605 0.439 0.028 C1 02G 7 02G O2 O2 O 0 1 N N N Y Y N 1.174 -36.430 19.945 -1.387 -1.300 0.779 O2 02G 8 02G O O1 O 0 1 N N N Y N Y 2.470 -37.527 17.510 -3.986 -0.706 0.083 O1 02G 9 02G S S S 0 1 N N N N N N 2.249 -28.855 20.134 4.906 0.516 0.093 S 02G 10 02G H01 H01 H 0 1 N N N Y N N 0.212 -35.402 17.756 -1.726 1.296 0.565 H01 02G 11 02G H01A H01A H 0 0 N N N Y N N 1.748 -34.597 17.220 -2.087 1.332 -1.177 H01A 02G 12 02G H02 H02 H 0 1 N N N N N N 1.529 -30.586 18.588 2.707 1.081 0.895 H02 02G 13 02G H02A H02A H 0 0 N N N N N N 3.273 -30.748 19.007 3.204 -0.543 1.427 H02A 02G 14 02G H03 H03 H 0 1 N N N N N N 2.462 -31.390 21.404 2.438 0.239 -1.422 H03 02G 15 02G H03A H03A H 0 0 N N N N N N 0.828 -31.578 20.673 2.936 -1.385 -0.890 H03A 02G 16 02G H04 H04 H 0 1 N N N N N N 3.338 -33.205 19.861 0.834 -1.374 0.695 H04 02G 17 02G H05 H05 H 0 1 N N N N N N 0.363 -33.768 19.854 0.216 0.339 -1.733 H05 02G 18 02G HA H06 H 0 1 N N N Y N N 2.859 -35.497 19.327 -1.878 -1.171 -1.223 H06 02G 19 02G HS30 HS30 H 0 0 N N N N N N 2.563 -28.113 19.114 5.441 1.046 1.208 HS30 02G 20 02G H2 H2 H 0 1 N Y N Y Y N 1.323 -37.252 19.493 -0.969 -0.827 1.512 H2 02G 21 02G OXT OXT O 0 1 N Y N Y N Y 1.349 -37.194 15.739 -4.471 1.445 0.228 OXT 02G 22 02G HXT HXT H 0 1 N Y N Y N Y 1.779 -38.025 15.575 -5.389 1.204 0.413 HXT 02G 23 # 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 02G C2 CA SING N N 1 02G C2 H01 SING N N 2 02G C2 H01A SING N N 3 02G C7 S SING N N 4 02G C7 C6 SING N N 5 02G C7 H02 SING N N 6 02G C7 H02A SING N N 7 02G C6 H03 SING N N 8 02G C6 H03A SING N N 9 02G C5 C6 SING N N 10 02G C5 H04 SING N N 11 02G C4 C5 DOUB N E 12 02G C4 H05 SING N N 13 02G CA C4 SING N N 14 02G CA O2 SING N N 15 02G CA HA SING N N 16 02G C C2 SING N N 17 02G C O DOUB N N 18 02G O2 H2 SING N N 19 02G S HS30 SING N N 20 02G C OXT SING N N 21 02G OXT HXT SING N N 22 # 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 02G SMILES ACDLabs 12.01 "O=C(O)CC(O)/C=C/CCS" 02G SMILES_CANONICAL CACTVS 3.370 "O[C@@H](CC(O)=O)\C=C\CCS" 02G SMILES CACTVS 3.370 "O[CH](CC(O)=O)C=CCCS" 02G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C(CS)/C=C/[C@H](CC(=O)O)O" 02G SMILES "OpenEye OEToolkits" 1.7.2 "C(CS)C=CC(CC(=O)O)O" 02G InChI InChI 1.03 "InChI=1S/C7H12O3S/c8-6(5-7(9)10)3-1-2-4-11/h1,3,6,8,11H,2,4-5H2,(H,9,10)/b3-1+/t6-/m1/s1" 02G InChIKey InChI 1.03 UNSBLAMOMWTOIP-OFRQFNDLSA-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 02G "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid" 02G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(E,3S)-3-oxidanyl-7-sulfanyl-hept-4-enoic 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 02G "Create component" 2011-05-04 RCSB 02G "Modify atom id" 2011-05-17 RCSB 02G "Modify descriptor" 2011-06-04 RCSB 02G "Modify backbone" 2023-11-03 PDBE #