data_JTE
#

_chem_comp.id                                   JTE
_chem_comp.name                                 "(2~{R})-2-[4-(3,5-dimethylphenyl)-3-fluoranyl-phenyl]propanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H17 F O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-26
_chem_comp.pdbx_modified_date                   2019-09-06
_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                       272.314
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JTE
_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       6R67
_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
JTE  OAS  O1   O  0  1  N  N  N  44.896  -0.462  -33.749   3.812  -1.588  -0.626  OAS  JTE   1  
JTE  CAR  C1   C  0  1  N  N  N  44.048   0.295  -33.232   4.480  -0.631  -0.316  CAR  JTE   2  
JTE  OAT  O2   O  0  1  N  N  N  43.533   0.150  -32.102   5.819  -0.693  -0.394  OAT  JTE   3  
JTE  CAP  C2   C  0  1  N  N  R  43.608   1.532  -34.051   3.811   0.636   0.150  CAP  JTE   4  
JTE  CAQ  C3   C  0  1  N  N  N  42.224   2.060  -33.520   4.274   0.964   1.571  CAQ  JTE   5  
JTE  CAN  C4   C  0  1  Y  N  N  43.459   1.216  -35.440   2.316   0.448   0.140  CAN  JTE   6  
JTE  CAO  C5   C  0  1  Y  N  N  42.631   0.151  -35.825   1.524   1.265  -0.646  CAO  JTE   7  
JTE  CAK  C6   C  0  1  Y  N  N  42.437  -0.173  -37.233   0.152   1.096  -0.659  CAK  JTE   8  
JTE  FAL  F1   F  0  1  N  N  N  41.491  -1.407  -37.658  -0.621   1.894  -1.428  FAL  JTE   9  
JTE  CAM  C7   C  0  1  Y  N  N  44.089   1.997  -36.423   1.742  -0.545   0.913  CAM  JTE  10  
JTE  CAI  C8   C  0  1  Y  N  N  43.907   1.689  -37.809   0.373  -0.723   0.908  CAI  JTE  11  
JTE  CAJ  C9   C  0  1  Y  N  N  43.081   0.558  -38.202  -0.432   0.099   0.123  CAJ  JTE  12  
JTE  CAG  C10  C  0  1  Y  N  N  42.838   0.282  -39.580  -1.904  -0.088   0.115  CAG  JTE  13  
JTE  CAH  C11  C  0  1  Y  N  N  42.796  -1.028  -40.107  -2.748   1.003   0.311  CAH  JTE  14  
JTE  CAD  C12  C  0  1  Y  N  N  42.532  -1.208  -41.457  -4.117   0.823   0.302  CAD  JTE  15  
JTE  CAE  C13  C  0  1  N  N  N  42.492  -2.585  -42.024  -5.031   2.002   0.515  CAE  JTE  16  
JTE  CAC  C14  C  0  1  Y  N  N  42.287  -0.038  -42.318  -4.650  -0.437   0.098  CAC  JTE  17  
JTE  CAB  C15  C  0  1  Y  N  N  42.316   1.243  -41.774  -3.816  -1.523  -0.097  CAB  JTE  18  
JTE  CAA  C16  C  0  1  N  N  N  42.040   2.473  -42.637  -4.405  -2.892  -0.319  CAA  JTE  19  
JTE  CAF  C17  C  0  1  Y  N  N  42.572   1.393  -40.410  -2.447  -1.354  -0.096  CAF  JTE  20  
JTE  H1   H1   H  0  1  N  N  N  43.886  -0.630  -31.690   6.202  -1.526  -0.703  H1   JTE  21  
JTE  H2   H2   H  0  1  N  N  N  44.357   2.327  -33.919   4.079   1.456  -0.517  H2   JTE  22  
JTE  H3   H3   H  0  1  N  N  N  42.312   2.310  -32.452   4.007   0.145   2.239  H3   JTE  23  
JTE  H4   H4   H  0  1  N  N  N  41.933   2.958  -34.085   5.356   1.100   1.579  H4   JTE  24  
JTE  H5   H5   H  0  1  N  N  N  41.459   1.280  -33.652   3.790   1.881   1.909  H5   JTE  25  
JTE  H6   H6   H  0  1  N  N  N  42.131  -0.436  -35.069   1.978   2.036  -1.250  H6   JTE  26  
JTE  H7   H7   H  0  1  N  N  N  44.711   2.831  -36.133   2.366  -1.183   1.522  H7   JTE  27  
JTE  H8   H8   H  0  1  N  N  N  44.383   2.297  -38.564  -0.073  -1.500   1.512  H8   JTE  28  
JTE  H9   H9   H  0  1  N  N  N  42.968  -1.880  -39.466  -2.333   1.987   0.470  H9   JTE  29  
JTE  H10  H10  H  0  1  N  N  N  43.496  -2.868  -42.372  -5.268   2.456  -0.448  H10  JTE  30  
JTE  H11  H11  H  0  1  N  N  N  42.160  -3.291  -41.249  -5.951   1.666   0.993  H11  JTE  31  
JTE  H12  H12  H  0  1  N  N  N  41.790  -2.613  -42.870  -4.537   2.735   1.151  H12  JTE  32  
JTE  H13  H13  H  0  1  N  N  N  42.085  -0.174  -43.370  -5.721  -0.574   0.097  H13  JTE  33  
JTE  H14  H14  H  0  1  N  N  N  40.961   2.689  -42.634  -4.562  -3.052  -1.386  H14  JTE  34  
JTE  H15  H15  H  0  1  N  N  N  42.588   3.336  -42.231  -3.720  -3.649   0.064  H15  JTE  35  
JTE  H16  H16  H  0  1  N  N  N  42.372   2.280  -43.668  -5.359  -2.967   0.204  H16  JTE  36  
JTE  H17  H17  H  0  1  N  N  N  42.566   2.383  -39.979  -1.797  -2.203  -0.249  H17  JTE  37  
#   #
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
JTE  CAA  CAB  SING  N  N   1  
JTE  CAC  CAB  DOUB  Y  N   2  
JTE  CAC  CAD  SING  Y  N   3  
JTE  CAE  CAD  SING  N  N   4  
JTE  CAB  CAF  SING  Y  N   5  
JTE  CAD  CAH  DOUB  Y  N   6  
JTE  CAF  CAG  DOUB  Y  N   7  
JTE  CAH  CAG  SING  Y  N   8  
JTE  CAG  CAJ  SING  N  N   9  
JTE  CAJ  CAI  DOUB  Y  N  10  
JTE  CAJ  CAK  SING  Y  N  11  
JTE  CAI  CAM  SING  Y  N  12  
JTE  FAL  CAK  SING  N  N  13  
JTE  CAK  CAO  DOUB  Y  N  14  
JTE  CAM  CAN  DOUB  Y  N  15  
JTE  CAO  CAN  SING  Y  N  16  
JTE  CAN  CAP  SING  N  N  17  
JTE  CAP  CAQ  SING  N  N  18  
JTE  CAP  CAR  SING  N  N  19  
JTE  OAS  CAR  DOUB  N  N  20  
JTE  CAR  OAT  SING  N  N  21  
JTE  OAT  H1   SING  N  N  22  
JTE  CAP  H2   SING  N  N  23  
JTE  CAQ  H3   SING  N  N  24  
JTE  CAQ  H4   SING  N  N  25  
JTE  CAQ  H5   SING  N  N  26  
JTE  CAO  H6   SING  N  N  27  
JTE  CAM  H7   SING  N  N  28  
JTE  CAI  H8   SING  N  N  29  
JTE  CAH  H9   SING  N  N  30  
JTE  CAE  H10  SING  N  N  31  
JTE  CAE  H11  SING  N  N  32  
JTE  CAE  H12  SING  N  N  33  
JTE  CAC  H13  SING  N  N  34  
JTE  CAA  H14  SING  N  N  35  
JTE  CAA  H15  SING  N  N  36  
JTE  CAA  H16  SING  N  N  37  
JTE  CAF  H17  SING  N  N  38  
#   #
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
JTE  InChI             InChI                 1.03   "InChI=1S/C17H17FO2/c1-10-6-11(2)8-14(7-10)15-5-4-13(9-16(15)18)12(3)17(19)20/h4-9,12H,1-3H3,(H,19,20)/t12-/m1/s1"  
JTE  InChIKey          InChI                 1.03   CSCOFCJZZSLCNM-GFCCVEGCSA-N  
JTE  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](C(O)=O)c1ccc(c(F)c1)c2cc(C)cc(C)c2"  
JTE  SMILES            CACTVS                3.385  "C[CH](C(O)=O)c1ccc(c(F)c1)c2cc(C)cc(C)c2"  
JTE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(c1)c2ccc(cc2F)[C@@H](C)C(=O)O)C"  
JTE  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(c1)c2ccc(cc2F)C(C)C(=O)O)C"  
#
_pdbx_chem_comp_identifier.comp_id          JTE
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(2~{R})-2-[4-(3,5-dimethylphenyl)-3-fluoranyl-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
JTE  "Create component"  2019-03-26  RCSB  
JTE  "Initial release"   2019-09-11  RCSB  
##
