data_3HG # _chem_comp.id 3HG _chem_comp.name "3-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 "3-HYDROXYGLUTARIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-22 _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 148.114 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3HG _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 2CW6 _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 3HG O2 O2 O 0 1 N N N 66.852 -0.859 17.579 0.000 -0.953 0.996 O2 3HG 1 3HG O1 O1 O 0 1 N N N 68.385 -4.747 15.981 -3.695 0.638 -0.083 O1 3HG 2 3HG C1 C1 C 0 1 N N N 68.885 -3.540 16.166 -2.477 0.079 -0.149 C1 3HG 3 3HG O3 O3 O 0 1 N N N 70.116 -3.425 16.417 -2.364 -1.094 -0.414 O3 3HG 4 3HG C2 C2 C 0 1 N N N 67.911 -2.354 16.052 -1.249 0.915 0.107 C2 3HG 5 3HG C3 C3 C 0 1 N N N 67.028 -2.152 17.298 0.000 0.043 -0.030 C3 3HG 6 3HG C4 C4 C 0 1 N N N 65.711 -2.883 17.020 1.249 0.915 0.107 C4 3HG 7 3HG C5 C5 C 0 1 N N N 64.625 -2.493 17.893 2.477 0.079 -0.149 C5 3HG 8 3HG O4 O4 O 0 1 N N N 63.415 -2.998 17.620 2.364 -1.094 -0.414 O4 3HG 9 3HG O5 O5 O 0 1 N N N 64.767 -1.698 18.908 3.695 0.638 -0.083 O5 3HG 10 3HG HO2 HO2 H 0 1 N N N 66.307 -0.734 18.347 0.000 -0.484 1.841 HO2 3HG 11 3HG HO1 HO1 H 0 1 N N N 67.458 -4.834 15.792 -4.483 0.102 -0.248 HO1 3HG 12 3HG H21 1H2 H 0 1 N N N 67.282 -2.449 15.136 -1.295 1.329 1.115 H21 3HG 13 3HG H22 2H2 H 0 1 N N N 68.461 -1.416 15.805 -1.206 1.728 -0.618 H22 3HG 14 3HG H3 H3 H 0 1 N N N 67.516 -2.572 18.208 0.000 -0.441 -1.006 H3 3HG 15 3HG H41 1H4 H 0 1 N N N 65.862 -3.987 17.053 1.206 1.728 -0.618 H41 3HG 16 3HG H42 2H4 H 0 1 N N N 65.416 -2.764 15.951 1.295 1.329 1.115 H42 3HG 17 3HG HO5 HO5 H 0 1 N N N 64.054 -1.442 19.481 4.483 0.102 -0.248 HO5 3HG 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 3HG O2 C3 SING N N 1 3HG O2 HO2 SING N N 2 3HG O1 C1 SING N N 3 3HG O1 HO1 SING N N 4 3HG C1 O3 DOUB N N 5 3HG C1 C2 SING N N 6 3HG C2 C3 SING N N 7 3HG C2 H21 SING N N 8 3HG C2 H22 SING N N 9 3HG C3 C4 SING N N 10 3HG C3 H3 SING N N 11 3HG C4 C5 SING N N 12 3HG C4 H41 SING N N 13 3HG C4 H42 SING N N 14 3HG C5 O4 DOUB N N 15 3HG C5 O5 SING N N 16 3HG O5 HO5 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 3HG SMILES ACDLabs 10.04 "O=C(O)CC(O)CC(=O)O" 3HG SMILES_CANONICAL CACTVS 3.341 "OC(CC(O)=O)CC(O)=O" 3HG SMILES CACTVS 3.341 "OC(CC(O)=O)CC(O)=O" 3HG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(CC(=O)O)O)C(=O)O" 3HG SMILES "OpenEye OEToolkits" 1.5.0 "C(C(CC(=O)O)O)C(=O)O" 3HG InChI InChI 1.03 "InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)" 3HG InChIKey InChI 1.03 ZQHYXNSQOIDNTL-UHFFFAOYSA-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 3HG "SYSTEMATIC NAME" ACDLabs 10.04 "3-hydroxypentanedioic acid" 3HG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-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 3HG "Create component" 2005-06-22 RCSB 3HG "Modify descriptor" 2011-06-04 RCSB 3HG "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3HG _pdbx_chem_comp_synonyms.name "3-HYDROXYGLUTARIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##