data_1Q2 # _chem_comp.id 1Q2 _chem_comp.name "(4R,6Z)-6-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-6-iminohexan-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 F N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-23 _chem_comp.pdbx_modified_date 2014-09-19 _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 239.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1Q2 _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 4K9G _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 1Q2 C1 C1 C 0 1 Y N N 43.293 -35.743 46.640 4.038 0.765 -0.002 C1 1Q2 1 1Q2 O1 O1 O 0 1 N N N 42.245 -36.466 46.174 5.339 1.153 0.024 O1 1Q2 2 1Q2 C2 C2 C 0 1 Y N N 43.236 -34.360 46.603 3.720 -0.585 -0.111 C2 1Q2 3 1Q2 F2 F2 F 0 1 N N N 42.131 -33.770 46.115 4.704 -1.507 -0.196 F2 1Q2 4 1Q2 C3 C3 C 0 1 Y N N 44.303 -33.593 47.063 2.399 -0.984 -0.132 C3 1Q2 5 1Q2 C4 C4 C 0 1 Y N N 45.444 -34.228 47.557 1.383 -0.029 -0.045 C4 1Q2 6 1Q2 C5 C5 C 0 1 Y N N 45.485 -35.619 47.604 1.708 1.326 0.064 C5 1Q2 7 1Q2 C6 C6 C 0 1 Y N N 44.417 -36.384 47.139 3.030 1.715 0.085 C6 1Q2 8 1Q2 C7 C7 C 0 1 N N N 46.506 -33.456 48.053 -0.030 -0.450 -0.067 C7 1Q2 9 1Q2 N8 N8 N 0 1 N N N 46.721 -32.219 47.602 -0.330 -1.705 -0.168 N8 1Q2 10 1Q2 O9 O9 O 0 1 N N N 48.123 -31.737 49.448 -2.641 -0.937 1.140 O9 1Q2 11 1Q2 C10 C10 C 0 1 N N R 48.547 -33.102 49.517 -2.487 -0.115 -0.018 C10 1Q2 12 1Q2 C11 C11 C 0 1 N N N 47.353 -34.020 49.211 -1.125 0.581 0.028 C11 1Q2 13 1Q2 C12 C12 C 0 1 N N N 49.083 -33.389 50.922 -3.597 0.937 -0.048 C12 1Q2 14 1Q2 C13 C13 C 0 1 N N N 50.277 -32.485 51.276 -4.931 0.256 -0.216 C13 1Q2 15 1Q2 O13 O13 O 0 1 N N N 50.835 -31.797 50.417 -4.987 -0.947 -0.304 O13 1Q2 16 1Q2 C14 C14 C 0 1 N N N 50.761 -32.447 52.722 -6.194 1.076 -0.276 C14 1Q2 17 1Q2 HO1 HO1 H 0 1 N N N 42.433 -37.393 46.266 5.721 1.190 0.912 HO1 1Q2 18 1Q2 H3 H3 H 0 1 N N N 44.248 -32.515 47.038 2.152 -2.032 -0.217 H3 1Q2 19 1Q2 H5 H5 H 0 1 N N N 46.357 -36.112 48.007 0.925 2.066 0.133 H5 1Q2 20 1Q2 H6 H6 H 0 1 N N N 44.464 -37.463 47.167 3.281 2.762 0.174 H6 1Q2 21 1Q2 HN8 HN8 H 0 1 N N N 47.459 -31.762 48.099 -1.260 -1.982 -0.183 HN8 1Q2 22 1Q2 HO9 HO9 H 0 1 N N N 48.829 -31.171 49.736 -2.596 -0.452 1.976 HO9 1Q2 23 1Q2 H10 H10 H 0 1 N N N 49.343 -33.294 48.783 -2.549 -0.734 -0.914 H10 1Q2 24 1Q2 H11 H11 H 0 1 N N N 46.724 -34.104 50.109 -1.028 1.129 0.965 H11 1Q2 25 1Q2 H11A H11A H 0 0 N N N 47.727 -35.016 48.931 -1.044 1.276 -0.809 H11A 1Q2 26 1Q2 H12 H12 H 0 1 N N N 48.278 -33.217 51.652 -3.591 1.498 0.887 H12 1Q2 27 1Q2 H12A H12A H 0 0 N N N 49.405 -34.440 50.972 -3.429 1.619 -0.881 H12A 1Q2 28 1Q2 H14 H14 H 0 1 N N N 51.611 -31.754 52.807 -5.945 2.133 -0.181 H14 1Q2 29 1Q2 H14A H14A H 0 0 N N N 49.943 -32.105 53.373 -6.694 0.905 -1.229 H14A 1Q2 30 1Q2 H14B H14B H 0 0 N N N 51.077 -33.455 53.029 -6.855 0.784 0.539 H14B 1Q2 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 1Q2 O1 C1 SING N N 1 1Q2 C2 C1 DOUB Y N 2 1Q2 C1 C6 SING Y N 3 1Q2 O1 HO1 SING N N 4 1Q2 F2 C2 SING N N 5 1Q2 C2 C3 SING Y N 6 1Q2 C3 C4 DOUB Y N 7 1Q2 C3 H3 SING N N 8 1Q2 C4 C5 SING Y N 9 1Q2 C4 C7 SING N N 10 1Q2 C6 C5 DOUB Y N 11 1Q2 C5 H5 SING N N 12 1Q2 C6 H6 SING N N 13 1Q2 N8 C7 DOUB N N 14 1Q2 C7 C11 SING N N 15 1Q2 N8 HN8 SING N N 16 1Q2 O9 C10 SING N N 17 1Q2 O9 HO9 SING N N 18 1Q2 C11 C10 SING N N 19 1Q2 C10 C12 SING N N 20 1Q2 C10 H10 SING N N 21 1Q2 C11 H11 SING N N 22 1Q2 C11 H11A SING N N 23 1Q2 C12 C13 SING N N 24 1Q2 C12 H12 SING N N 25 1Q2 C12 H12A SING N N 26 1Q2 O13 C13 DOUB N N 27 1Q2 C13 C14 SING N N 28 1Q2 C14 H14 SING N N 29 1Q2 C14 H14A SING N N 30 1Q2 C14 H14B SING N N 31 # 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 1Q2 SMILES ACDLabs 12.01 "Fc1cc(C(=[N@H])CC(O)CC(=O)C)ccc1O" 1Q2 InChI InChI 1.03 "InChI=1S/C12H14FNO3/c1-7(15)4-9(16)6-11(14)8-2-3-12(17)10(13)5-8/h2-3,5,9,14,16-17H,4,6H2,1H3/b14-11-/t9-/m0/s1" 1Q2 InChIKey InChI 1.03 DBWKEXPZAPNKOY-ZQQXWWNKSA-N 1Q2 SMILES_CANONICAL CACTVS 3.370 "CC(=O)C[C@H](O)CC(=N)c1ccc(O)c(F)c1" 1Q2 SMILES CACTVS 3.370 "CC(=O)C[CH](O)CC(=N)c1ccc(O)c(F)c1" 1Q2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/C[C@H](CC(=O)C)O)\c1ccc(c(c1)F)O" 1Q2 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)CC(CC(=N)c1ccc(c(c1)F)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 1Q2 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R,6Z)-6-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-6-iminohexan-2-one" 1Q2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4R)-6-azanylidene-6-(3-fluoranyl-4-oxidanyl-phenyl)-4-oxidanyl-hexan-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1Q2 "Create component" 2013-04-23 RCSB 1Q2 "Other modification" 2013-05-20 RCSB 1Q2 "Initial release" 2014-09-24 RCSB #