data_J3J # _chem_comp.id J3J _chem_comp.name "1,3-dihydroxypropan-2-yl butanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-06 _chem_comp.pdbx_modified_date 2019-08-02 _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 162.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J3J _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 6EB3 _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 J3J O1 O1 O 0 1 N N N 56.410 53.796 103.262 3.008 1.236 0.429 O1 J3J 1 J3J C1 C1 C 0 1 N N N 55.972 54.398 104.490 2.492 0.908 -0.863 C1 J3J 2 J3J C2 C2 C 0 1 N N N 55.034 55.591 104.267 1.383 -0.136 -0.720 C2 J3J 3 J3J C3 C3 C 0 1 N N N 55.694 56.564 103.276 1.918 -1.346 0.048 C3 J3J 4 J3J O2 O2 O 0 1 N N N 54.793 57.601 102.860 2.460 -0.915 1.298 O2 J3J 5 J3J O3 O3 O 0 1 N N N 53.735 55.139 103.818 0.265 0.442 0.005 O3 J3J 6 J3J C4 C4 C 0 1 N N N 52.642 55.231 104.799 -0.958 -0.027 -0.287 C4 J3J 7 J3J O4 O4 O 0 1 N N N 52.243 54.209 105.340 -1.090 -0.892 -1.121 O4 J3J 8 J3J C5 C5 C 0 1 N N N 52.005 56.567 105.153 -2.166 0.525 0.424 C5 J3J 9 J3J C6 C6 C 0 1 N N N 50.544 56.625 104.702 -3.425 -0.176 -0.090 C6 J3J 10 J3J C7 C7 C 0 1 N N N 49.919 57.988 104.941 -4.652 0.384 0.632 C7 J3J 11 J3J H1 H1 H 0 1 N N N 56.986 53.065 103.455 3.716 1.894 0.414 H1 J3J 12 J3J H2 H2 H 0 1 N N N 55.440 53.639 105.083 2.088 1.806 -1.331 H2 J3J 13 J3J H3 H3 H 0 1 N N N 56.856 54.745 105.046 3.293 0.505 -1.483 H3 J3J 14 J3J H4 H4 H 0 1 N N N 54.919 56.115 105.228 1.051 -0.451 -1.709 H4 J3J 15 J3J H5 H5 H 0 1 N N N 56.021 56.001 102.389 1.106 -2.050 0.228 H5 J3J 16 J3J H6 H6 H 0 1 N N N 56.568 57.025 103.760 2.698 -1.832 -0.538 H6 J3J 17 J3J H7 H7 H 0 1 N N N 55.236 58.180 102.250 2.818 -1.632 1.839 H7 J3J 18 J3J H8 H8 H 0 1 N N N 52.565 57.373 104.657 -2.067 0.352 1.496 H8 J3J 19 J3J H9 H9 H 0 1 N N N 52.049 56.707 106.243 -2.243 1.595 0.234 H9 J3J 20 J3J H10 H10 H 0 1 N N N 49.971 55.871 105.261 -3.525 -0.003 -1.162 H10 J3J 21 J3J H11 H11 H 0 1 N N N 50.497 56.398 103.627 -3.349 -1.246 0.100 H11 J3J 22 J3J H12 H12 H 0 1 N N N 48.873 57.977 104.601 -4.553 0.212 1.704 H12 J3J 23 J3J H13 H13 H 0 1 N N N 49.953 58.224 106.015 -4.728 1.455 0.442 H13 J3J 24 J3J H14 H14 H 0 1 N N N 50.479 58.751 104.380 -5.549 -0.115 0.266 H14 J3J 25 # # 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 J3J O2 C3 SING N N 1 J3J O1 C1 SING N N 2 J3J C3 C2 SING N N 3 J3J O3 C2 SING N N 4 J3J O3 C4 SING N N 5 J3J C2 C1 SING N N 6 J3J C6 C7 SING N N 7 J3J C6 C5 SING N N 8 J3J C4 C5 SING N N 9 J3J C4 O4 DOUB N N 10 J3J O1 H1 SING N N 11 J3J C1 H2 SING N N 12 J3J C1 H3 SING N N 13 J3J C2 H4 SING N N 14 J3J C3 H5 SING N N 15 J3J C3 H6 SING N N 16 J3J O2 H7 SING N N 17 J3J C5 H8 SING N N 18 J3J C5 H9 SING N N 19 J3J C6 H10 SING N N 20 J3J C6 H11 SING N N 21 J3J C7 H12 SING N N 22 J3J C7 H13 SING N N 23 J3J C7 H14 SING N N 24 # # 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 J3J SMILES ACDLabs 12.01 "OCC(CO)OC(CCC)=O" J3J InChI InChI 1.03 "InChI=1S/C7H14O4/c1-2-3-7(10)11-6(4-8)5-9/h6,8-9H,2-5H2,1H3" J3J InChIKey InChI 1.03 PVPWPCLNZDBNFK-UHFFFAOYSA-N J3J SMILES_CANONICAL CACTVS 3.385 "CCCC(=O)OC(CO)CO" J3J SMILES CACTVS 3.385 "CCCC(=O)OC(CO)CO" J3J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCC(=O)OC(CO)CO" J3J SMILES "OpenEye OEToolkits" 2.0.6 "CCCC(=O)OC(CO)CO" # # 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 J3J "SYSTEMATIC NAME" ACDLabs 12.01 "1,3-dihydroxypropan-2-yl butanoate" J3J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1,3-bis(oxidanyl)propan-2-yl butanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J3J "Create component" 2018-08-06 RCSB J3J "Initial release" 2019-08-07 RCSB ##