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 ##