data_JTK # _chem_comp.id JTK _chem_comp.name "(2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 Cl2 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 313.151 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JTK _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 6R68 _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 JTK OAS O1 O 0 1 N N N 0.935 2.500 65.924 -6.451 -0.738 0.316 OAS JTK 1 JTK CAR C1 C 0 1 N N N 0.001 1.659 65.856 -5.112 -0.653 0.256 CAR JTK 2 JTK OAT O2 O 0 1 N N N -0.846 1.575 64.927 -4.434 -1.622 0.502 OAT JTK 3 JTK CAP C2 C 0 1 N N R -0.038 0.498 66.861 -4.456 0.652 -0.116 CAP JTK 4 JTK CAQ C3 C 0 1 N N N -0.966 -0.548 66.212 -4.916 1.073 -1.514 CAQ JTK 5 JTK CAN C4 C 0 1 Y N N -0.304 0.711 68.309 -2.959 0.481 -0.110 CAN JTK 6 JTK CAO C5 C 0 1 Y N N 0.321 -0.246 69.075 -2.182 1.250 0.736 CAO JTK 7 JTK CAK C6 C 0 1 Y N N 0.246 -0.318 70.459 -0.808 1.098 0.746 CAK JTK 8 JTK FAL F1 F 0 1 N N N 0.847 -1.255 71.023 -0.049 1.849 1.573 FAL JTK 9 JTK CAM C7 C 0 1 Y N N -1.032 1.655 69.086 -2.368 -0.449 -0.947 CAM JTK 10 JTK CAI C8 C 0 1 Y N N -1.081 1.618 70.521 -0.998 -0.610 -0.946 CAI JTK 11 JTK CAJ C9 C 0 1 Y N N -0.467 0.574 71.221 -0.207 0.165 -0.101 CAJ JTK 12 JTK CAG C10 C 0 1 Y N N -0.354 0.367 72.615 1.267 -0.004 -0.096 CAG JTK 13 JTK CAH C11 C 0 1 Y N N 0.056 1.416 73.460 2.099 1.109 -0.199 CAH JTK 14 JTK CAD C12 C 0 1 Y N N 0.240 1.189 74.813 3.470 0.946 -0.194 CAD JTK 15 JTK CL1 CL1 CL 0 0 N N N 0.775 2.534 75.800 4.508 2.331 -0.322 CL1 JTK 16 JTK CAC C13 C 0 1 Y N N 0.036 -0.035 75.397 4.019 -0.321 -0.086 CAC JTK 17 JTK CAB C14 C 0 1 Y N N -0.311 -1.089 74.561 3.197 -1.429 0.016 CAB JTK 18 JTK CL2 CL2 CL 0 0 N N N -0.567 -2.658 75.274 3.892 -3.014 0.151 CL2 JTK 19 JTK CAF C15 C 0 1 Y N N -0.532 -0.898 73.188 1.824 -1.276 0.018 CAF JTK 20 JTK H1 H1 H 0 1 N N N 0.906 3.068 65.163 -6.825 -1.596 0.559 H1 JTK 21 JTK H2 H2 H 0 1 N N N 0.966 0.050 66.813 -4.738 1.419 0.605 H2 JTK 22 JTK H3 H3 H 0 1 N N N -1.051 -1.423 66.873 -4.635 0.306 -2.235 H3 JTK 23 JTK H4 H4 H 0 1 N N N -1.962 -0.108 66.056 -5.999 1.196 -1.518 H4 JTK 24 JTK H5 H5 H 0 1 N N N -0.547 -0.859 65.244 -4.441 2.016 -1.783 H5 JTK 25 JTK H6 H6 H 0 1 N N N 0.911 -0.993 68.564 -2.649 1.972 1.390 H6 JTK 26 JTK H7 H7 H 0 1 N N N -1.573 2.436 68.573 -2.981 -1.049 -1.602 H7 JTK 27 JTK H8 H8 H 0 1 N N N -1.594 2.399 71.062 -0.539 -1.337 -1.600 H8 JTK 28 JTK H9 H9 H 0 1 N N N 0.227 2.401 73.051 1.672 2.097 -0.283 H9 JTK 29 JTK H10 H10 H 0 1 N N N 0.141 -0.174 76.463 5.092 -0.444 -0.082 H10 JTK 30 JTK H11 H11 H 0 1 N N N -0.840 -1.730 72.572 1.183 -2.142 0.102 H11 JTK 31 # # 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 JTK OAT CAR DOUB N N 1 JTK CAR OAS SING N N 2 JTK CAR CAP SING N N 3 JTK CAQ CAP SING N N 4 JTK CAP CAN SING N N 5 JTK CAN CAO DOUB Y N 6 JTK CAN CAM SING Y N 7 JTK CAO CAK SING Y N 8 JTK CAM CAI DOUB Y N 9 JTK CAK FAL SING N N 10 JTK CAK CAJ DOUB Y N 11 JTK CAI CAJ SING Y N 12 JTK CAJ CAG SING N N 13 JTK CAG CAF DOUB Y N 14 JTK CAG CAH SING Y N 15 JTK CAF CAB SING Y N 16 JTK CAH CAD DOUB Y N 17 JTK CAB CL2 SING N N 18 JTK CAB CAC DOUB Y N 19 JTK CAD CAC SING Y N 20 JTK CAD CL1 SING N N 21 JTK OAS H1 SING N N 22 JTK CAP H2 SING N N 23 JTK CAQ H3 SING N N 24 JTK CAQ H4 SING N N 25 JTK CAQ H5 SING N N 26 JTK CAO H6 SING N N 27 JTK CAM H7 SING N N 28 JTK CAI H8 SING N N 29 JTK CAH H9 SING N N 30 JTK CAC H10 SING N N 31 JTK CAF H11 SING N N 32 # # 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 JTK InChI InChI 1.03 "InChI=1S/C15H11Cl2FO2/c1-8(15(19)20)9-2-3-13(14(18)6-9)10-4-11(16)7-12(17)5-10/h2-8H,1H3,(H,19,20)/t8-/m1/s1" JTK InChIKey InChI 1.03 WFTMOACTNNIYQO-MRVPVSSYSA-N JTK SMILES_CANONICAL CACTVS 3.385 "C[C@@H](C(O)=O)c1ccc(c(F)c1)c2cc(Cl)cc(Cl)c2" JTK SMILES CACTVS 3.385 "C[CH](C(O)=O)c1ccc(c(F)c1)c2cc(Cl)cc(Cl)c2" JTK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1ccc(c(c1)F)c2cc(cc(c2)Cl)Cl)C(=O)O" JTK SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(c(c1)F)c2cc(cc(c2)Cl)Cl)C(=O)O" # _pdbx_chem_comp_identifier.comp_id JTK _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-bis(chloranyl)phenyl]-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 JTK "Create component" 2019-03-26 RCSB JTK "Initial release" 2019-09-11 RCSB ##