data_H1L # _chem_comp.id H1L _chem_comp.name "(2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 Cl F3 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "HALOXYFOP INHIBITOR, R enantiomer" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-03-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 361.700 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H1L _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 1UYS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 H1L O1A O1A O 0 1 N N N 46.141 -41.099 65.274 6.214 -2.040 -0.689 O1A H1L 1 H1L C1 C1 C 0 1 N N N 47.175 -40.834 64.657 6.183 -1.388 0.327 C1 H1L 2 H1L O1B O1B O 0 1 N N N 48.218 -41.457 64.928 6.959 -1.731 1.368 O1B H1L 3 H1L C2 C2 C 0 1 N N R 47.171 -39.774 63.570 5.279 -0.187 0.425 C2 H1L 4 H1L C2A C2A C 0 1 N N N 47.420 -38.390 64.188 6.126 1.079 0.569 C2A H1L 5 H1L O2 O2 O 0 1 N N N 48.191 -40.062 62.597 4.481 -0.094 -0.757 O2 H1L 6 H1L C3 C3 C 0 1 Y N N 47.719 -40.405 61.361 3.220 0.393 -0.614 C3 H1L 7 H1L C4 C4 C 0 1 Y N N 46.591 -41.232 61.210 2.804 0.891 0.612 C4 H1L 8 H1L C5 C5 C 0 1 Y N N 46.219 -41.668 59.965 1.523 1.386 0.758 C5 H1L 9 H1L C6 C6 C 0 1 Y N N 48.444 -40.023 60.243 2.351 0.397 -1.695 C6 H1L 10 H1L C7 C7 C 0 1 Y N N 48.067 -40.468 58.988 1.070 0.892 -1.549 C7 H1L 11 H1L C8 C8 C 0 1 Y N N 46.955 -41.292 58.829 0.652 1.385 -0.322 C8 H1L 12 H1L O8 O8 O 0 1 N N N 46.600 -41.735 57.604 -0.610 1.872 -0.178 O8 H1L 13 H1L C9 C9 C 0 1 Y N N 45.918 -40.816 56.883 -1.631 0.981 -0.104 C9 H1L 14 H1L N9 N9 N 0 1 Y N N 45.343 -39.734 57.419 -1.389 -0.309 -0.268 N9 H1L 15 H1L C10 C10 C 0 1 Y N N 44.690 -38.838 56.702 -2.353 -1.207 -0.204 C10 H1L 16 H1L C11 C11 C 0 1 Y N N 44.582 -38.987 55.309 -3.659 -0.830 0.039 C11 H1L 17 H1L C12 C12 C 0 1 N N N 43.801 -37.960 54.480 -4.751 -1.866 0.110 C12 H1L 18 H1L F1 F1 F 0 1 N N N 44.221 -36.736 54.777 -4.202 -3.136 -0.100 F1 H1L 19 H1L F2 F2 F 0 1 N N N 43.999 -38.190 53.189 -5.354 -1.822 1.371 F2 H1L 20 H1L F3 F3 F 0 1 N N N 42.505 -38.053 54.747 -5.708 -1.603 -0.875 F3 H1L 21 H1L C13 C13 C 0 1 Y N N 45.157 -40.087 54.709 -3.955 0.514 0.217 C13 H1L 22 H1L C14 C14 C 0 1 Y N N 45.825 -41.019 55.490 -2.921 1.433 0.149 C14 H1L 23 H1L CL1 CL1 CL 0 0 N N N 46.580 -42.401 54.791 -3.233 3.126 0.371 CL1 H1L 24 H1L H1B H1B H 0 1 N N N 48.042 -42.085 65.618 7.525 -2.507 1.257 H1B H1L 25 H1L H2 H2 H 0 1 N N N 46.184 -39.768 63.085 4.630 -0.290 1.294 H2 H1L 26 H1L H2A1 H2A1 H 0 0 N N N 47.416 -37.628 63.395 6.776 1.183 -0.301 H2A1 H1L 27 H1L H2A2 H2A2 H 0 0 N N N 46.627 -38.166 64.916 5.472 1.948 0.640 H2A2 H1L 28 H1L H2A3 H2A3 H 0 0 N N N 48.396 -38.385 64.696 6.735 1.008 1.470 H2A3 H1L 29 H1L H4 H4 H 0 1 N N N 46.017 -41.524 62.077 3.482 0.892 1.453 H4 H1L 30 H1L H6 H6 H 0 1 N N N 49.303 -39.378 60.351 2.676 0.014 -2.651 H6 H1L 31 H1L H5 H5 H 0 1 N N N 45.354 -42.305 59.857 1.199 1.773 1.713 H5 H1L 32 H1L H7 H7 H 0 1 N N N 48.641 -40.173 58.122 0.393 0.895 -2.391 H7 H1L 33 H1L H10 H10 H 0 1 N N N 44.237 -37.987 57.188 -2.118 -2.252 -0.343 H10 H1L 34 H1L H13 H13 H 0 1 N N N 45.088 -40.222 53.640 -4.969 0.836 0.407 H13 H1L 35 # # 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 H1L O1A C1 DOUB N N 1 H1L C1 O1B SING N N 2 H1L C1 C2 SING N N 3 H1L C2 C2A SING N N 4 H1L C2 O2 SING N N 5 H1L O2 C3 SING N N 6 H1L C3 C4 SING Y N 7 H1L C3 C6 DOUB Y N 8 H1L C4 C5 DOUB Y N 9 H1L C5 C8 SING Y N 10 H1L C6 C7 SING Y N 11 H1L C7 C8 DOUB Y N 12 H1L C8 O8 SING N N 13 H1L O8 C9 SING N N 14 H1L C9 N9 SING Y N 15 H1L C9 C14 DOUB Y N 16 H1L N9 C10 DOUB Y N 17 H1L C10 C11 SING Y N 18 H1L C11 C12 SING N N 19 H1L C11 C13 DOUB Y N 20 H1L C12 F1 SING N N 21 H1L C12 F2 SING N N 22 H1L C12 F3 SING N N 23 H1L C13 C14 SING Y N 24 H1L C14 CL1 SING N N 25 H1L O1B H1B SING N N 26 H1L C2 H2 SING N N 27 H1L C2A H2A1 SING N N 28 H1L C2A H2A2 SING N N 29 H1L C2A H2A3 SING N N 30 H1L C4 H4 SING N N 31 H1L C6 H6 SING N N 32 H1L C5 H5 SING N N 33 H1L C7 H7 SING N N 34 H1L C10 H10 SING N N 35 H1L C13 H13 SING N N 36 # # 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 H1L SMILES ACDLabs 12.01 "O=C(O)C(Oc2ccc(Oc1ncc(cc1Cl)C(F)(F)F)cc2)C" H1L SMILES_CANONICAL CACTVS 3.370 "C[C@@H](Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1)C(O)=O" H1L SMILES CACTVS 3.370 "C[CH](Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1)C(O)=O" H1L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)C(F)(F)F)Cl" H1L SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)C(F)(F)F)Cl" H1L InChI InChI 1.03 "InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1" H1L InChIKey InChI 1.03 GOCUAJYOYBLQRH-MRVPVSSYSA-N # # 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 H1L "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid" H1L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-[4-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]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 H1L "Create component" 2004-03-02 EBI H1L "Modify name" 2012-06-12 EBI H1L "Modify synonyms" 2012-06-12 EBI H1L "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id H1L _pdbx_chem_comp_synonyms.name "HALOXYFOP INHIBITOR, R enantiomer" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##