data_FYK # _chem_comp.id FYK _chem_comp.name "3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 Cl N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-31 _chem_comp.pdbx_modified_date 2017-04-14 _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 297.691 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FYK _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 5MZI _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 FYK C4 C1 C 0 1 Y N N 10.497 -34.050 45.884 -0.032 -0.953 -0.414 C4 FYK 1 FYK C5 C2 C 0 1 Y N N 11.137 -35.246 46.167 -1.380 -1.222 -0.271 C5 FYK 2 FYK C6 C3 C 0 1 Y N N 11.355 -35.669 47.481 -2.275 -0.188 -0.026 C6 FYK 3 FYK C7 C4 C 0 1 N N N 12.568 -37.236 48.890 -4.444 0.626 0.510 C7 FYK 4 FYK C8 C5 C 0 1 N N N 13.879 -36.605 49.135 -5.779 0.276 1.170 C8 FYK 5 FYK C10 C6 C 0 1 Y N N 10.937 -34.878 48.549 -1.821 1.117 0.074 C10 FYK 6 FYK O4 O1 O 0 1 N N N 8.679 -30.796 48.861 2.447 3.074 -0.246 O4 FYK 7 FYK C12 C7 C 0 1 N N N 9.224 -31.757 48.373 1.546 2.258 -0.227 C12 FYK 8 FYK N N1 N 0 1 N N N 9.409 -32.068 47.059 1.693 0.931 -0.410 N FYK 9 FYK C2 C8 C 0 1 N N N 9.185 -31.124 45.958 2.953 0.226 -0.661 C2 FYK 10 FYK C1 C9 C 0 1 N N N 10.349 -30.157 45.792 3.577 -0.194 0.671 C1 FYK 11 FYK C C10 C 0 1 N N N 10.070 -29.045 44.820 4.872 -0.919 0.412 C FYK 12 FYK O1 O2 O 0 1 N N N 9.233 -29.120 43.937 5.256 -1.084 -0.721 O1 FYK 13 FYK O O3 O 0 1 N N N 10.810 -27.981 45.035 5.599 -1.383 1.441 O FYK 14 FYK O3 O4 O 0 1 N N N 9.780 -32.765 49.131 0.249 2.540 -0.023 O3 FYK 15 FYK C11 C11 C 0 1 Y N N 10.294 -33.698 48.259 -0.470 1.391 -0.069 C11 FYK 16 FYK C3 C12 C 0 1 Y N N 10.074 -33.285 46.961 0.426 0.351 -0.315 C3 FYK 17 FYK CL CL1 CL 0 0 N N N 11.687 -36.231 44.843 -1.956 -2.855 -0.396 CL FYK 18 FYK O2 O5 O 0 1 N N N 11.953 -36.898 47.619 -3.600 -0.457 0.113 O2 FYK 19 FYK C9 C13 C 0 1 N N N 13.805 -38.013 48.631 -5.752 0.821 -0.259 C9 FYK 20 FYK H1 H1 H 0 1 N N N 10.334 -33.727 44.866 0.664 -1.758 -0.600 H1 FYK 21 FYK H2 H2 H 0 1 N N N 11.935 -37.510 49.747 -3.928 1.520 0.861 H2 FYK 22 FYK H3 H3 H 0 1 N N N 14.210 -36.406 50.165 -6.014 -0.780 1.302 H3 FYK 23 FYK H4 H4 H 0 1 N N N 14.235 -35.802 48.473 -6.141 0.939 1.956 H4 FYK 24 FYK H5 H5 H 0 1 N N N 11.112 -35.182 49.571 -2.518 1.919 0.263 H5 FYK 25 FYK H6 H6 H 0 1 N N N 8.271 -30.548 46.164 2.758 -0.660 -1.266 H6 FYK 26 FYK H7 H7 H 0 1 N N N 9.058 -31.691 45.024 3.639 0.885 -1.192 H7 FYK 27 FYK H8 H8 H 0 1 N N N 11.222 -30.722 45.434 3.771 0.692 1.276 H8 FYK 28 FYK H9 H9 H 0 1 N N N 10.576 -29.714 46.773 2.891 -0.854 1.202 H9 FYK 29 FYK H10 H10 H 0 1 N N N 10.586 -27.306 44.405 6.423 -1.842 1.226 H10 FYK 30 FYK H11 H11 H 0 1 N N N 14.079 -38.850 49.290 -6.097 1.844 -0.414 H11 FYK 31 FYK H12 H12 H 0 1 N N N 14.104 -38.246 47.598 -5.969 0.124 -1.068 H12 FYK 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 FYK O1 C DOUB N N 1 FYK C O SING N N 2 FYK C C1 SING N N 3 FYK CL C5 SING N N 4 FYK C1 C2 SING N N 5 FYK C4 C5 DOUB Y N 6 FYK C4 C3 SING Y N 7 FYK C2 N SING N N 8 FYK C5 C6 SING Y N 9 FYK C3 N SING N N 10 FYK C3 C11 DOUB Y N 11 FYK N C12 SING N N 12 FYK C6 O2 SING N N 13 FYK C6 C10 DOUB Y N 14 FYK O2 C7 SING N N 15 FYK C11 C10 SING Y N 16 FYK C11 O3 SING N N 17 FYK C12 O4 DOUB N N 18 FYK C12 O3 SING N N 19 FYK C9 C7 SING N N 20 FYK C9 C8 SING N N 21 FYK C7 C8 SING N N 22 FYK C4 H1 SING N N 23 FYK C7 H2 SING N N 24 FYK C8 H3 SING N N 25 FYK C8 H4 SING N N 26 FYK C10 H5 SING N N 27 FYK C2 H6 SING N N 28 FYK C2 H7 SING N N 29 FYK C1 H8 SING N N 30 FYK C1 H9 SING N N 31 FYK O H10 SING N N 32 FYK C9 H11 SING N N 33 FYK C9 H12 SING N N 34 # 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 FYK InChI InChI 1.03 "InChI=1S/C13H12ClNO5/c14-8-5-9-11(6-10(8)19-7-1-2-7)20-13(18)15(9)4-3-12(16)17/h5-7H,1-4H2,(H,16,17)" FYK InChIKey InChI 1.03 AYXQPTCYJAJHBG-UHFFFAOYSA-N FYK SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCN1C(=O)Oc2cc(OC3CC3)c(Cl)cc12" FYK SMILES CACTVS 3.385 "OC(=O)CCN1C(=O)Oc2cc(OC3CC3)c(Cl)cc12" FYK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c2c(cc(c1Cl)OC3CC3)OC(=O)N2CCC(=O)O" FYK SMILES "OpenEye OEToolkits" 2.0.6 "c1c2c(cc(c1Cl)OC3CC3)OC(=O)N2CCC(=O)O" # 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 FYK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(5-chloranyl-6-cyclopropyloxy-2-oxidanylidene-1,3-benzoxazol-3-yl)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 FYK "Create component" 2017-01-31 EBI FYK "Initial release" 2017-04-19 RCSB #