data_PAF # _chem_comp.id PAF _chem_comp.name PANTOATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRATE" _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2002-11-05 _chem_comp.pdbx_modified_date 2021-03-13 _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 147.149 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PAF _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 1N2B _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 PAF O1 O1 O -1 1 N N N 33.024 33.161 45.082 2.573 -0.474 -0.512 O1 PAF 1 PAF C1 C1 C 0 1 N N N 33.318 34.105 45.910 1.772 0.196 0.118 C1 PAF 2 PAF O2 O2 O 0 1 N N N 33.623 35.275 45.542 1.984 1.382 0.308 O2 PAF 3 PAF C2 C2 C 0 1 N N R 33.302 33.764 47.439 0.520 -0.442 0.662 C2 PAF 4 PAF O3 O3 O 0 1 N N N 33.982 32.508 47.635 0.555 -1.849 0.413 O3 PAF 5 PAF C3 C3 C 0 1 N N N 31.869 33.670 48.042 -0.704 0.167 -0.025 C3 PAF 6 PAF C4 C4 C 0 1 N N N 31.103 35.002 47.851 -0.618 -0.081 -1.533 C4 PAF 7 PAF C5 C5 C 0 1 N N N 31.077 32.502 47.442 -0.741 1.673 0.242 C5 PAF 8 PAF C6 C6 C 0 1 N N N 32.106 33.417 49.520 -1.975 -0.481 0.527 C6 PAF 9 PAF O4 O4 O 0 1 N N N 32.855 34.484 50.070 -3.117 0.089 -0.115 O4 PAF 10 PAF H21 1H2 H 0 1 N N N 33.815 34.600 47.969 0.459 -0.265 1.736 H21 PAF 11 PAF HO31 1HO3 H 0 0 N N N 33.972 32.301 48.562 0.608 -1.962 -0.546 HO31 PAF 12 PAF H41 1H4 H 0 1 N N N 30.077 34.934 48.282 0.288 0.380 -1.926 H41 PAF 13 PAF H42 2H4 H 0 1 N N N 31.669 35.867 48.267 -0.591 -1.154 -1.723 H42 PAF 14 PAF H43 3H4 H 0 1 N N N 31.080 35.315 46.781 -1.490 0.353 -2.023 H43 PAF 15 PAF H51 1H5 H 0 1 N N N 30.051 32.434 47.873 -1.613 2.108 -0.248 H51 PAF 16 PAF H52 2H5 H 0 1 N N N 31.046 32.560 46.328 -0.802 1.850 1.316 H52 PAF 17 PAF H53 3H5 H 0 1 N N N 31.627 31.538 47.550 0.165 2.135 -0.152 H53 PAF 18 PAF H61 1H6 H 0 1 N N N 31.154 33.241 50.074 -1.948 -1.553 0.337 H61 PAF 19 PAF H62 2H6 H 0 1 N N N 32.584 32.427 49.705 -2.036 -0.303 1.601 H62 PAF 20 PAF HO41 1HO4 H 0 0 N N N 33.003 34.325 50.994 -3.895 -0.346 0.261 HO41 PAF 21 # # 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 PAF O1 C1 SING N N 1 PAF C1 O2 DOUB N N 2 PAF C1 C2 SING N N 3 PAF C2 O3 SING N N 4 PAF C2 C3 SING N N 5 PAF C2 H21 SING N N 6 PAF O3 HO31 SING N N 7 PAF C3 C4 SING N N 8 PAF C3 C5 SING N N 9 PAF C3 C6 SING N N 10 PAF C4 H41 SING N N 11 PAF C4 H42 SING N N 12 PAF C4 H43 SING N N 13 PAF C5 H51 SING N N 14 PAF C5 H52 SING N N 15 PAF C5 H53 SING N N 16 PAF C6 O4 SING N N 17 PAF C6 H61 SING N N 18 PAF C6 H62 SING N N 19 PAF O4 HO41 SING N N 20 # # 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 PAF SMILES ACDLabs 10.04 "O=C([O-])C(O)C(C)(C)CO" PAF SMILES_CANONICAL CACTVS 3.341 "CC(C)(CO)[C@@H](O)C([O-])=O" PAF SMILES CACTVS 3.341 "CC(C)(CO)[CH](O)C([O-])=O" PAF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(CO)[C@H](C(=O)[O-])O" PAF SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(CO)C(C(=O)[O-])O" PAF InChI InChI 1.03 "InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1" PAF InChIKey InChI 1.03 OTOIIPJYVQJATP-BYPYZUCNSA-M # # 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 PAF "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2,4-dihydroxy-3,3-dimethylbutanoate" PAF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2,4-dihydroxy-3,3-dimethyl-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 PAF "Create component" 2002-11-05 RCSB PAF "Modify descriptor" 2011-06-04 RCSB PAF "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PAF _pdbx_chem_comp_synonyms.name "2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRATE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##