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        ?
##
