data_GAQ # _chem_comp.id GAQ _chem_comp.name 5-HYDROXYPENTANAL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-02 _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 102.132 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GAQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ZLP _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 GAQ O5 O5 O 0 1 N N N -51.787 55.980 8.604 1.351 -2.765 -0.082 O5 GAQ 1 GAQ C5 C5 C 0 1 N N N -51.089 54.849 9.156 1.417 -1.547 0.040 C5 GAQ 2 GAQ C4 C4 C 0 1 N N N -52.111 53.880 9.722 0.586 -0.557 -0.739 C4 GAQ 3 GAQ C3 C3 C 0 1 N N N -52.151 53.983 11.228 -0.336 -1.232 -1.750 C3 GAQ 4 GAQ C2 C2 C 0 1 N N N -51.063 53.031 11.660 -1.191 -0.209 -2.493 C2 GAQ 5 GAQ C1 C1 C 0 1 N N N -50.852 52.913 13.170 -2.083 -0.872 -3.534 C1 GAQ 6 GAQ O1 O1 O 0 1 N N N -49.925 51.864 13.547 -2.874 0.111 -4.188 O1 GAQ 7 GAQ H55 5H5 H 0 1 N N N -49.991 54.746 9.147 2.122 -1.096 0.760 H55 GAQ 8 GAQ H41 1H4 H 0 1 N N N -51.927 52.835 9.381 0.001 0.023 -0.017 H41 GAQ 9 GAQ H42 2H4 H 0 1 N N N -53.119 54.026 9.268 1.276 0.125 -1.247 H42 GAQ 10 GAQ H31 1H3 H 0 1 N N N -53.150 53.786 11.682 0.262 -1.806 -2.469 H31 GAQ 11 GAQ H32 2H3 H 0 1 N N N -52.049 55.019 11.627 -0.984 -1.952 -1.235 H32 GAQ 12 GAQ H21 1H2 H 0 1 N N N -50.102 53.297 11.160 -1.814 0.352 -1.786 H21 GAQ 13 GAQ H22 2H2 H 0 1 N N N -51.242 52.022 11.220 -0.550 0.535 -2.984 H22 GAQ 14 GAQ H1 H1 H 0 1 N N N -51.827 52.784 13.695 -2.761 -1.592 -3.064 H1 GAQ 15 GAQ H11 1H1 H 0 1 N N N -50.536 53.892 13.601 -1.491 -1.400 -4.289 H11 GAQ 16 GAQ HO1 HO1 H 0 1 N N N -49.722 51.332 12.787 -2.507 0.217 -5.080 HO1 GAQ 17 # 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 GAQ O5 C5 DOUB N N 1 GAQ C5 C4 SING N N 2 GAQ C5 H55 SING N N 3 GAQ C4 C3 SING N N 4 GAQ C4 H41 SING N N 5 GAQ C4 H42 SING N N 6 GAQ C3 C2 SING N N 7 GAQ C3 H31 SING N N 8 GAQ C3 H32 SING N N 9 GAQ C2 C1 SING N N 10 GAQ C2 H21 SING N N 11 GAQ C2 H22 SING N N 12 GAQ C1 O1 SING N N 13 GAQ C1 H1 SING N N 14 GAQ C1 H11 SING N N 15 GAQ HO1 O1 SING N N 16 # 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 GAQ SMILES ACDLabs 10.04 O=CCCCCO GAQ SMILES_CANONICAL CACTVS 3.341 OCCCCC=O GAQ SMILES CACTVS 3.341 OCCCCC=O GAQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCO)CC=O" GAQ SMILES "OpenEye OEToolkits" 1.5.0 "C(CCO)CC=O" GAQ InChI InChI 1.03 InChI=1S/C5H10O2/c6-4-2-1-3-5-7/h4,7H,1-3,5H2 GAQ InChIKey InChI 1.03 CNRGMQRNYAIBTN-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 GAQ "SYSTEMATIC NAME" ACDLabs 10.04 5-hydroxypentanal GAQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-hydroxypentanal # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GAQ "Create component" 2005-08-02 RCSB GAQ "Modify descriptor" 2011-06-04 RCSB #