data_O0D # _chem_comp.id O0D _chem_comp.name "(2R)-2-{4-[(3,5-dichloropyridin-2-yl)oxy]phenoxy}propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 Cl2 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-03 _chem_comp.pdbx_modified_date 2019-06-07 _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 328.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O0D _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 5BKC _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 O0D CL01 CL1 CL 0 0 N N N 34.037 39.539 33.209 -3.973 2.602 -0.478 CL01 O0D 1 O0D C02 C1 C 0 1 Y N N 33.457 39.324 31.538 -3.543 0.940 -0.218 C02 O0D 2 O0D C03 C2 C 0 1 Y N N 32.452 38.417 31.199 -2.209 0.568 -0.091 C03 O0D 3 O0D O04 O1 O 0 1 N N N 31.749 37.664 32.175 -1.238 1.513 -0.169 O04 O0D 4 O0D C05 C3 C 0 1 Y N N 32.205 36.518 32.862 0.046 1.130 0.063 C05 O0D 5 O0D C06 C4 C 0 1 Y N N 32.973 35.461 32.324 0.743 0.419 -0.903 C06 O0D 6 O0D C07 C5 C 0 1 Y N N 33.305 34.376 33.162 2.047 0.030 -0.667 C07 O0D 7 O0D C08 C6 C 0 1 Y N N 32.864 34.335 34.493 2.659 0.350 0.535 C08 O0D 8 O0D O09 O2 O 0 1 N N N 33.180 33.242 35.392 3.944 -0.032 0.767 O09 O0D 9 O0D C10 C7 C 0 1 N N R 32.955 31.956 34.884 4.645 -0.642 -0.318 C10 O0D 10 O0D C11 C8 C 0 1 N N N 31.921 31.217 35.805 4.510 -2.163 -0.222 C11 O0D 11 O0D C12 C9 C 0 1 N N N 34.272 31.275 34.844 6.102 -0.261 -0.252 C12 O0D 12 O0D O13 O3 O 0 1 N N N 34.477 30.124 35.533 6.939 -0.638 -1.232 O13 O0D 13 O0D O14 O4 O 0 1 N N N 35.237 31.794 34.149 6.516 0.383 0.682 O14 O0D 14 O0D C15 C10 C 0 1 Y N N 32.087 35.378 35.000 1.963 1.062 1.501 C15 O0D 15 O0D C16 C11 C 0 1 Y N N 31.764 36.449 34.174 0.660 1.456 1.263 C16 O0D 16 O0D N17 N1 N 0 1 Y N N 32.009 38.300 29.930 -1.877 -0.696 0.107 N17 O0D 17 O0D C18 C12 C 0 1 Y N N 32.569 38.998 28.967 -2.789 -1.647 0.190 C18 O0D 18 O0D C19 C13 C 0 1 Y N N 33.600 39.903 29.195 -4.133 -1.351 0.072 C19 O0D 19 O0D CL20 CL2 CL 0 0 N N N 34.308 40.794 27.896 -5.322 -2.612 0.183 CL20 O0D 20 O0D C21 C14 C 0 1 Y N N 34.064 40.077 30.534 -4.524 -0.033 -0.130 C21 O0D 21 O0D H1 H1 H 0 1 N N N 33.298 35.483 31.294 0.265 0.169 -1.839 H1 O0D 22 O0D H2 H2 H 0 1 N N N 33.906 33.567 32.774 2.589 -0.525 -1.419 H2 O0D 23 O0D H3 H3 H 0 1 N N N 32.538 32.008 33.867 4.222 -0.299 -1.263 H3 O0D 24 O0D H4 H4 H 0 1 N N N 30.966 31.763 35.797 4.933 -2.506 0.722 H4 O0D 25 O0D H5 H5 H 0 1 N N N 31.762 30.195 35.431 3.457 -2.439 -0.270 H5 O0D 26 O0D H6 H6 H 0 1 N N N 32.311 31.174 36.833 5.045 -2.628 -1.050 H6 O0D 27 O0D H7 H7 H 0 1 N N N 35.371 29.831 35.402 7.864 -0.370 -1.145 H7 O0D 28 O0D H8 H8 H 0 1 N N N 31.741 35.353 36.023 2.440 1.311 2.437 H8 O0D 29 O0D H9 H9 H 0 1 N N N 31.153 37.249 34.566 0.120 2.014 2.013 H9 O0D 30 O0D H10 H10 H 0 1 N N N 32.213 38.863 27.956 -2.480 -2.670 0.348 H10 O0D 31 O0D H11 H11 H 0 1 N N N 34.860 40.770 30.762 -5.568 0.225 -0.226 H11 O0D 32 # # 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 O0D CL20 C19 SING N N 1 O0D C18 C19 DOUB Y N 2 O0D C18 N17 SING Y N 3 O0D C19 C21 SING Y N 4 O0D N17 C03 DOUB Y N 5 O0D C21 C02 DOUB Y N 6 O0D C03 C02 SING Y N 7 O0D C03 O04 SING N N 8 O0D C02 CL01 SING N N 9 O0D O04 C05 SING N N 10 O0D C06 C05 DOUB Y N 11 O0D C06 C07 SING Y N 12 O0D C05 C16 SING Y N 13 O0D C07 C08 DOUB Y N 14 O0D O14 C12 DOUB N N 15 O0D C16 C15 DOUB Y N 16 O0D C08 C15 SING Y N 17 O0D C08 O09 SING N N 18 O0D C12 C10 SING N N 19 O0D C12 O13 SING N N 20 O0D C10 O09 SING N N 21 O0D C10 C11 SING N N 22 O0D C06 H1 SING N N 23 O0D C07 H2 SING N N 24 O0D C10 H3 SING N N 25 O0D C11 H4 SING N N 26 O0D C11 H5 SING N N 27 O0D C11 H6 SING N N 28 O0D O13 H7 SING N N 29 O0D C15 H8 SING N N 30 O0D C16 H9 SING N N 31 O0D C18 H10 SING N N 32 O0D C21 H11 SING N N 33 # # 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 O0D SMILES ACDLabs 12.01 "Clc2c(Oc1ccc(cc1)OC(C)C(O)=O)ncc(c2)Cl" O0D InChI InChI 1.03 "InChI=1S/C14H11Cl2NO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)/t8-/m1/s1" O0D InChIKey InChI 1.03 SVGBNTOHFITEDI-MRVPVSSYSA-N O0D SMILES_CANONICAL CACTVS 3.385 "C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(O)=O" O0D SMILES CACTVS 3.385 "C[CH](Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(O)=O" O0D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)Cl)Cl" O0D SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)Cl)Cl" # # 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 O0D "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-{4-[(3,5-dichloropyridin-2-yl)oxy]phenoxy}propanoic acid" O0D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-[4-[3,5-bis(chloranyl)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 O0D "Create component" 2019-06-03 RCSB O0D "Initial release" 2019-06-12 RCSB ##