data_9O6
#

_chem_comp.id                                   9O6
_chem_comp.name                                 "(2R,3S)-3-fluoro-2-hydroxy-3-phenylpropanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H9 F O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-06-12
_chem_comp.pdbx_modified_date                   2019-06-14
_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                       184.164
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9O6
_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       6A1N
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
9O6  CAA  C1  C  0  1  Y  N  N  -6.842   -8.968  -41.371   2.987   0.558   1.132  CAA  9O6   1  
9O6  CAB  C2  C  0  1  Y  N  N  -8.045   -9.658  -41.440   3.770  -0.196   0.278  CAB  9O6   2  
9O6  CAC  C3  C  0  1  Y  N  N  -8.628  -10.103  -42.677   3.211  -0.763  -0.852  CAC  9O6   3  
9O6  CAD  C4  C  0  1  Y  N  N  -7.956   -9.782  -43.866   1.869  -0.577  -1.128  CAD  9O6   4  
9O6  CAE  C5  C  0  1  Y  N  N  -6.728   -9.080  -43.818   1.086   0.176  -0.273  CAE  9O6   5  
9O6  CAF  C6  C  0  1  Y  N  N  -6.188   -8.678  -42.581   1.644   0.739   0.860  CAF  9O6   6  
9O6  CAG  C7  C  0  1  N  N  S  -6.041   -8.736  -45.013  -0.376   0.380  -0.573  CAG  9O6   7  
9O6  CAH  C8  C  0  1  N  N  R  -6.068   -9.874  -46.025  -1.218  -0.292   0.514  CAH  9O6   8  
9O6  CAI  C9  C  0  1  N  N  N  -5.383   -9.466  -47.364  -2.677  -0.196   0.151  CAI  9O6   9  
9O6  FAK  F1  F  0  1  N  N  N  -6.581   -7.669  -45.582  -0.660   1.749  -0.603  FAK  9O6  10  
9O6  OAJ  O1  O  0  1  N  N  N  -5.330  -10.902  -45.413  -0.845  -1.667   0.624  OAJ  9O6  11  
9O6  OAL  O2  O  0  1  N  N  N  -6.107   -8.929  -48.234  -3.308  -1.198  -0.087  OAL  9O6  12  
9O6  OAM  O3  O  0  1  N  N  N  -4.169   -9.722  -47.517  -3.276   1.004   0.091  OAM  9O6  13  
9O6  H1   H1  H  0  1  N  N  N  -6.424   -8.665  -40.422   3.424   1.001   2.015  H1   9O6  14  
9O6  H2   H2  H  0  1  N  N  N  -8.568   -9.871  -40.520   4.819  -0.341   0.493  H2   9O6  15  
9O6  H3   H3  H  0  1  N  N  N  -9.551  -10.664  -42.690   3.823  -1.351  -1.520  H3   9O6  16  
9O6  H4   H4  H  0  1  N  N  N  -8.376  -10.071  -44.818   1.434  -1.016  -2.013  H4   9O6  17  
9O6  H5   H5  H  0  1  N  N  N  -5.254   -8.137  -42.562   1.033   1.327   1.528  H5   9O6  18  
9O6  H6   H6  H  0  1  N  N  N  -4.987   -8.540  -44.768  -0.613  -0.062  -1.541  H6   9O6  19  
9O6  H7   H7  H  0  1  N  N  N  -7.107  -10.179  -46.221  -1.047   0.208   1.467  H7   9O6  20  
9O6  H8   H8  H  0  1  N  N  N  -5.748  -11.150  -44.597  -0.970  -2.175  -0.189  H8   9O6  21  
9O6  H9   H9  H  0  1  N  N  N  -3.894   -9.447  -48.384  -4.214   1.016  -0.146  H9   9O6  22  
#   #
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
9O6  OAL  CAI  DOUB  N  N   1  
9O6  OAM  CAI  SING  N  N   2  
9O6  CAI  CAH  SING  N  N   3  
9O6  CAH  OAJ  SING  N  N   4  
9O6  CAH  CAG  SING  N  N   5  
9O6  FAK  CAG  SING  N  N   6  
9O6  CAG  CAE  SING  N  N   7  
9O6  CAD  CAE  DOUB  Y  N   8  
9O6  CAD  CAC  SING  Y  N   9  
9O6  CAE  CAF  SING  Y  N  10  
9O6  CAC  CAB  DOUB  Y  N  11  
9O6  CAF  CAA  DOUB  Y  N  12  
9O6  CAB  CAA  SING  Y  N  13  
9O6  CAA  H1   SING  N  N  14  
9O6  CAB  H2   SING  N  N  15  
9O6  CAC  H3   SING  N  N  16  
9O6  CAD  H4   SING  N  N  17  
9O6  CAF  H5   SING  N  N  18  
9O6  CAG  H6   SING  N  N  19  
9O6  CAH  H7   SING  N  N  20  
9O6  OAJ  H8   SING  N  N  21  
9O6  OAM  H9   SING  N  N  22  
#   #
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
9O6  SMILES            ACDLabs               12.01  "c1cccc(c1)C(C(O)C(=O)O)F"  
9O6  InChI             InChI                 1.03   "InChI=1S/C9H9FO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11H,(H,12,13)/t7-,8-/m0/s1"  
9O6  InChIKey          InChI                 1.03   POQABCILWJYWJF-YUMQZZPRSA-N  
9O6  SMILES_CANONICAL  CACTVS                3.385  "O[C@@H]([C@@H](F)c1ccccc1)C(O)=O"  
9O6  SMILES            CACTVS                3.385  "O[CH]([CH](F)c1ccccc1)C(O)=O"  
9O6  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)[C@@H]([C@@H](C(=O)O)O)F"  
9O6  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)C(C(C(=O)O)O)F"  
#   #
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
9O6  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R,3S)-3-fluoro-2-hydroxy-3-phenylpropanoic acid"  
9O6  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(2~{R},3~{S})-3-fluoranyl-2-oxidanyl-3-phenyl-propanoic 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
9O6  "Create component"  2018-06-12  PDBJ  
9O6  "Modify name"       2018-07-06  PDBJ  
9O6  "Initial release"   2019-06-19  RCSB  
##
