data_9NO
#

_chem_comp.id                                   9NO
_chem_comp.name                                 "3,3-difluoro-2,2-dihydroxy-3-phenylpropanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H8 F2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-06-11
_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                       218.154
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9NO
_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       6A01
_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
9NO  OAA  O1  O  0  1  N  N  N  5.154  29.133  25.594  -3.399  -0.756   0.425  OAA  9NO   1  
9NO  CAL  C1  C  0  1  N  N  N  5.486  30.165  26.245  -2.536   0.076   0.274  CAL  9NO   2  
9NO  OAB  O2  O  0  1  N  N  N  5.608  30.109  27.501  -2.860   1.311  -0.141  OAB  9NO   3  
9NO  CAN  C2  C  0  1  N  N  N  5.736  31.470  25.512  -1.097  -0.269   0.558  CAN  9NO   4  
9NO  OAC  O3  O  0  1  N  N  N  6.873  32.100  26.050  -0.630   0.508   1.663  OAC  9NO   5  
9NO  OAD  O4  O  0  1  N  N  N  5.989  31.185  24.155  -0.995  -1.659   0.877  OAD  9NO   6  
9NO  CAO  C3  C  0  1  N  N  N  4.540  32.405  25.627  -0.246   0.035  -0.676  CAO  9NO   7  
9NO  FAE  F1  F  0  1  N  N  N  4.807  33.540  24.965  -0.465  -0.948  -1.647  FAE  9NO   8  
9NO  FAF  F2  F  0  1  N  N  N  3.455  31.834  25.078  -0.602   1.286  -1.191  FAF  9NO   9  
9NO  CAM  C4  C  0  1  Y  N  N  4.254  32.752  27.078   1.211   0.046  -0.291  CAM  9NO  10  
9NO  CAJ  C5  C  0  1  Y  N  N  3.285  32.056  27.793   1.806   1.221   0.130  CAJ  9NO  11  
9NO  CAH  C6  C  0  1  Y  N  N  3.030  32.381  29.118   3.142   1.231   0.483  CAH  9NO  12  
9NO  CAG  C7  C  0  1  Y  N  N  3.739  33.407  29.728   3.884   0.066   0.415  CAG  9NO  13  
9NO  CAI  C8  C  0  1  Y  N  N  4.703  34.106  29.017   3.289  -1.109  -0.006  CAI  9NO  14  
9NO  CAK  C9  C  0  1  Y  N  N  4.958  33.780  27.693   1.951  -1.120  -0.354  CAK  9NO  15  
9NO  H1   H1  H  0  1  N  N  N  5.417  29.227  27.799  -3.797   1.486  -0.307  H1   9NO  16  
9NO  H2   H2  H  0  1  N  N  N  6.721  32.300  26.966  -0.670   1.463   1.517  H2   9NO  17  
9NO  H3   H3  H  0  1  N  N  N  5.809  30.268  23.985  -1.296  -2.247   0.171  H3   9NO  18  
9NO  H4   H4  H  0  1  N  N  N  2.730  31.261  27.316   1.227   2.131   0.183  H4   9NO  19  
9NO  H5   H5  H  0  1  N  N  N  2.281  31.836  29.674   3.607   2.149   0.811  H5   9NO  20  
9NO  H6   H6  H  0  1  N  N  N  3.539  33.661  30.758   4.928   0.074   0.690  H6   9NO  21  
9NO  H7   H7  H  0  1  N  N  N  5.254  34.903  29.493   3.868  -2.019  -0.059  H7   9NO  22  
9NO  H8   H8  H  0  1  N  N  N  5.706  34.327  27.138   1.485  -2.039  -0.679  H8   9NO  23  
#   #
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
9NO  OAD  CAN  SING  N  N   1  
9NO  FAE  CAO  SING  N  N   2  
9NO  FAF  CAO  SING  N  N   3  
9NO  CAN  CAO  SING  N  N   4  
9NO  CAN  OAC  SING  N  N   5  
9NO  CAN  CAL  SING  N  N   6  
9NO  OAA  CAL  DOUB  N  N   7  
9NO  CAO  CAM  SING  N  N   8  
9NO  CAL  OAB  SING  N  N   9  
9NO  CAM  CAK  DOUB  Y  N  10  
9NO  CAM  CAJ  SING  Y  N  11  
9NO  CAK  CAI  SING  Y  N  12  
9NO  CAJ  CAH  DOUB  Y  N  13  
9NO  CAI  CAG  DOUB  Y  N  14  
9NO  CAH  CAG  SING  Y  N  15  
9NO  OAB  H1   SING  N  N  16  
9NO  OAC  H2   SING  N  N  17  
9NO  OAD  H3   SING  N  N  18  
9NO  CAJ  H4   SING  N  N  19  
9NO  CAH  H5   SING  N  N  20  
9NO  CAG  H6   SING  N  N  21  
9NO  CAI  H7   SING  N  N  22  
9NO  CAK  H8   SING  N  N  23  
#   #
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
9NO  SMILES            ACDLabs               12.01  "O=C(O)C(C(c1ccccc1)(F)F)(O)O"  
9NO  InChI             InChI                 1.03   "InChI=1S/C9H8F2O4/c10-8(11,9(14,15)7(12)13)6-4-2-1-3-5-6/h1-5,14-15H,(H,12,13)"  
9NO  InChIKey          InChI                 1.03   KXZATYZRTLHUGB-UHFFFAOYSA-N  
9NO  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)C(O)(O)C(F)(F)c1ccccc1"  
9NO  SMILES            CACTVS                3.385  "OC(=O)C(O)(O)C(F)(F)c1ccccc1"  
9NO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)C(C(C(=O)O)(O)O)(F)F"  
9NO  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)C(C(C(=O)O)(O)O)(F)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
9NO  "SYSTEMATIC NAME"  ACDLabs               12.01  "3,3-difluoro-2,2-dihydroxy-3-phenylpropanoic acid"  
9NO  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "3,3-bis(fluoranyl)-2,2-bis(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
9NO  "Create component"  2018-06-11  PDBJ  
9NO  "Initial release"   2019-06-19  RCSB  
##
