data_SHO # _chem_comp.id SHO _chem_comp.name "5-HYDROXYLAEVULINIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-HYDROXYPENTANOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-07-11 _chem_comp.pdbx_modified_date 2020-06-17 _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 118.131 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SHO _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 1W31 _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 SHO CA CA C 0 1 N N N 21.269 26.191 14.979 -0.727 0.000 -0.904 CA SHO 1 SHO CB CB C 0 1 N N N 19.894 26.186 15.627 0.266 0.000 0.258 CB SHO 2 SHO CG CG C 0 1 N N N 19.681 24.939 16.460 -0.498 0.000 1.583 CG SHO 3 SHO CD CD C 0 1 N N N 19.744 25.073 17.972 0.495 -0.000 2.745 CD SHO 4 SHO C C C 0 1 N N N 21.400 27.319 13.971 0.025 0.000 -2.210 C SHO 5 SHO O O O 0 1 N N N 20.371 27.943 13.642 -0.645 0.000 -3.372 O SHO 6 SHO OE1 OE1 O 0 1 N N N 18.519 24.685 18.571 -0.218 -0.000 3.983 OE1 SHO 7 SHO OXT OXT O 0 1 N N N 22.529 27.577 13.511 1.233 0.000 -2.210 OXT SHO 8 SHO HAC1 1HAC H 0 0 N N N 21.509 25.203 14.521 -1.354 -0.889 -0.847 HAC1 SHO 9 SHO HAC2 2HAC H 0 0 N N N 22.081 26.228 15.742 -1.354 0.890 -0.847 HAC2 SHO 10 SHO HBC1 1HBC H 0 0 N N N 19.720 27.111 16.224 0.893 0.890 0.200 HBC1 SHO 11 SHO HBC2 2HBC H 0 0 N N N 19.085 26.315 14.871 0.893 -0.890 0.200 HBC2 SHO 12 SHO HGC1 1HGC H 0 0 N N N 18.711 24.470 16.175 -1.125 -0.890 1.640 HGC1 SHO 13 SHO HGC2 2HGC H 0 0 N N N 20.401 24.153 16.132 -1.125 0.890 1.640 HGC2 SHO 14 SHO HDC1 1HDC H 0 0 N N N 20.044 26.101 18.281 1.122 0.889 2.688 HDC1 SHO 15 SHO HDC2 2HDC H 0 0 N N N 20.606 24.509 18.398 1.122 -0.890 2.688 HDC2 SHO 16 SHO H H H 0 1 N N N 20.453 28.648 13.011 -0.162 0.000 -4.209 H SHO 17 SHO HE1 HE1 H 0 1 N N N 18.558 24.769 19.517 0.443 -0.000 4.688 HE1 SHO 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 SHO CA CB SING N N 1 SHO CA C SING N N 2 SHO CA HAC1 SING N N 3 SHO CA HAC2 SING N N 4 SHO CB CG SING N N 5 SHO CB HBC1 SING N N 6 SHO CB HBC2 SING N N 7 SHO CG CD SING N N 8 SHO CG HGC1 SING N N 9 SHO CG HGC2 SING N N 10 SHO CD OE1 SING N N 11 SHO CD HDC1 SING N N 12 SHO CD HDC2 SING N N 13 SHO C O SING N N 14 SHO C OXT DOUB N N 15 SHO O H SING N N 16 SHO OE1 HE1 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 SHO SMILES ACDLabs 10.04 "O=C(O)CCCCO" SHO SMILES_CANONICAL CACTVS 3.341 "OCCCCC(O)=O" SHO SMILES CACTVS 3.341 "OCCCCC(O)=O" SHO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCO)CC(=O)O" SHO SMILES "OpenEye OEToolkits" 1.5.0 "C(CCO)CC(=O)O" SHO InChI InChI 1.03 "InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)" SHO InChIKey InChI 1.03 PHOJOSOUIAQEDH-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 SHO "SYSTEMATIC NAME" ACDLabs 10.04 "5-hydroxypentanoic acid" SHO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-hydroxypentanoic 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 SHO "Create component" 2004-07-11 EBI SHO "Modify descriptor" 2011-06-04 RCSB SHO "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SHO _pdbx_chem_comp_synonyms.name "5-HYDROXYPENTANOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##