data_S2G # _chem_comp.id S2G _chem_comp.name "(2S)-2-HYDROXYPENTANEDIOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 148.114 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S2G _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 2YBS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 S2G C1 C1 C 0 1 N N N 21.171 53.341 -24.018 2.351 -0.283 0.064 C1 S2G 1 S2G C3 C3 C 0 1 N N N 23.635 53.095 -24.283 -0.125 -0.201 -0.054 C3 S2G 2 S2G C4 C4 C 0 1 N N N 24.998 53.175 -23.593 -1.368 0.537 0.447 C4 S2G 3 S2G C5 C5 C 0 1 N N N 26.128 52.915 -24.592 -2.604 -0.165 -0.051 C5 S2G 4 S2G O2 O2 O 0 1 N N N 20.150 53.609 -23.339 2.547 -1.507 0.578 O2 S2G 5 S2G O1 O1 O 0 1 N N N 21.196 53.110 -25.244 3.150 0.180 -0.715 O1 S2G 6 S2G O3 O3 O 0 1 N N N 22.484 52.181 -22.364 1.206 1.815 -0.129 O3 S2G 7 S2G O5 O5 O 0 1 N N N 27.231 53.452 -24.346 -3.819 0.309 0.267 O5 S2G 8 S2G C2 C2 C 0 1 N N S 22.503 53.288 -23.270 1.131 0.511 0.453 C2 S2G 9 S2G O4 O4 O 0 1 N N N 25.865 52.186 -25.572 -2.502 -1.155 -0.737 O4 S2G 10 S2G H2 H2 H 0 1 N N N 22.660 54.222 -22.711 1.086 0.600 1.538 H2 S2G 11 S2G H3 H3 H 0 1 N N N 23.572 53.884 -25.047 -0.136 -1.226 0.319 H3 S2G 12 S2G H3A H3A H 0 1 N N N 23.529 52.108 -24.756 -0.123 -0.211 -1.143 H3A S2G 13 S2G H4 H4 H 0 1 N N N 25.124 54.179 -23.162 -1.370 0.547 1.537 H4 S2G 14 S2G H4A H4A H 0 1 N N N 25.042 52.418 -22.796 -1.356 1.561 0.075 H4A S2G 15 S2G H5 H5 H 0 1 N N N 27.854 53.222 -25.025 -4.583 -0.175 -0.076 H5 S2G 16 S2G HO3 HO3 H 0 1 N N N 23.309 52.141 -21.895 1.248 1.813 -1.095 HO3 S2G 17 S2G HO2 HO2 H 0 1 N N N 19.386 53.611 -23.903 3.342 -1.980 0.295 HO2 S2G 18 # 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 S2G C1 O2 SING N N 1 S2G C1 O1 DOUB N N 2 S2G C1 C2 SING N N 3 S2G C3 C4 SING N N 4 S2G C3 C2 SING N N 5 S2G C4 C5 SING N N 6 S2G C5 O5 SING N N 7 S2G C5 O4 DOUB N N 8 S2G O3 C2 SING N N 9 S2G C2 H2 SING N N 10 S2G C3 H3 SING N N 11 S2G C3 H3A SING N N 12 S2G C4 H4 SING N N 13 S2G C4 H4A SING N N 14 S2G O5 H5 SING N N 15 S2G O3 HO3 SING N N 16 S2G O2 HO2 SING N N 17 # 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 S2G SMILES ACDLabs 12.01 "O=C(O)C(O)CCC(=O)O" S2G SMILES_CANONICAL CACTVS 3.370 "O[C@@H](CCC(O)=O)C(O)=O" S2G SMILES CACTVS 3.370 "O[CH](CCC(O)=O)C(O)=O" S2G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CC(=O)O)[C@@H](C(=O)O)O" S2G SMILES "OpenEye OEToolkits" 1.7.0 "C(CC(=O)O)C(C(=O)O)O" S2G InChI InChI 1.03 "InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1" S2G InChIKey InChI 1.03 HWXBTNAVRSUOJR-VKHMYHEASA-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 S2G "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-hydroxypentanedioic acid" S2G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-hydroxypentanedioic 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 S2G "Create component" 2011-03-10 EBI S2G "Modify descriptor" 2011-06-04 RCSB #