data_J47 # _chem_comp.id J47 _chem_comp.name "5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H7 Br Cl N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-27 _chem_comp.pdbx_modified_date 2015-02-27 _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 324.557 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J47 _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 4D45 _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 J47 N1 N N 0 1 N N N 19.831 -26.061 -9.726 -1.436 -4.230 -0.219 N J47 1 J47 C1 C12 C 0 1 N N N 18.753 -26.253 -9.423 -1.453 -3.095 -0.198 C12 J47 2 J47 C2 C11 C 0 1 Y N N 17.380 -26.507 -9.087 -1.475 -1.663 -0.172 C11 J47 3 J47 C3 C10 C 0 1 Y N N 16.503 -26.870 -10.099 -2.691 -0.981 -0.085 C10 J47 4 J47 C4 C9 C 0 1 Y N N 15.177 -27.072 -9.788 -2.705 0.398 -0.061 C9 J47 5 J47 BR1 BR BR 0 0 N N N 13.965 -27.475 -11.193 -4.352 1.321 0.057 BR J47 6 J47 C5 C8 C 0 1 Y N N 14.703 -26.962 -8.497 -1.518 1.110 -0.121 C8 J47 7 J47 C6 C7 C 0 1 Y N N 15.568 -26.577 -7.488 -0.310 0.448 -0.207 C7 J47 8 J47 C7 C6 C 0 1 Y N N 16.904 -26.335 -7.777 -0.276 -0.938 -0.228 C6 J47 9 J47 O1 O1 O 0 1 N N N 17.777 -25.864 -6.807 0.911 -1.590 -0.307 O1 J47 10 J47 C8 C5 C 0 1 Y N N 17.333 -25.610 -5.510 2.050 -0.850 -0.253 C5 J47 11 J47 C9 C C 0 1 Y N N 16.757 -24.404 -5.142 2.664 -0.435 -1.424 C J47 12 J47 C10 C4 C 0 1 Y N N 17.378 -26.673 -4.599 2.600 -0.503 0.978 C4 J47 13 J47 O2 O O 0 1 N N N 17.791 -27.907 -4.980 1.998 -0.904 2.130 O J47 14 J47 C11 C3 C 0 1 Y N N 16.866 -26.508 -3.325 3.761 0.251 1.028 C3 J47 15 J47 C12 C2 C 0 1 Y N N 16.284 -25.306 -2.988 4.372 0.657 -0.145 C2 J47 16 J47 CL1 CL CL 0 0 N N N 15.607 -25.116 -1.397 5.827 1.602 -0.082 CL J47 17 J47 C13 C1 C 0 1 Y N N 16.221 -24.256 -3.879 3.823 0.317 -1.368 C1 J47 18 J47 H1 H1 H 0 1 N N N 16.854 -26.992 -11.113 -3.619 -1.532 -0.038 H1 J47 19 J47 H2 H2 H 0 1 N N N 13.667 -27.174 -8.276 -1.538 2.190 -0.102 H2 J47 20 J47 H3 H3 H 0 1 N N N 15.204 -26.465 -6.477 0.611 1.010 -0.254 H3 J47 21 J47 H4 H4 H 0 1 N N N 16.728 -23.582 -5.842 2.237 -0.700 -2.380 H4 J47 22 J47 H5 H5 H 0 1 N N N 17.756 -28.497 -4.236 2.305 -1.761 2.457 H5 J47 23 J47 H6 H6 H 0 1 N N N 16.922 -27.310 -2.604 4.188 0.521 1.982 H6 J47 24 J47 H7 H7 H 0 1 N N N 15.756 -23.325 -3.591 4.300 0.640 -2.282 H7 J47 25 # 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 J47 BR1 C4 SING N N 1 J47 C3 C4 DOUB Y N 2 J47 C3 C2 SING Y N 3 J47 C4 C5 SING Y N 4 J47 N1 C1 TRIP N N 5 J47 C1 C2 SING N N 6 J47 C2 C7 DOUB Y N 7 J47 C5 C6 DOUB Y N 8 J47 C7 C6 SING Y N 9 J47 C7 O1 SING N N 10 J47 O1 C8 SING N N 11 J47 C8 C9 DOUB Y N 12 J47 C8 C10 SING Y N 13 J47 C9 C13 SING Y N 14 J47 O2 C10 SING N N 15 J47 C10 C11 DOUB Y N 16 J47 C13 C12 DOUB Y N 17 J47 C11 C12 SING Y N 18 J47 C12 CL1 SING N N 19 J47 C3 H1 SING N N 20 J47 C5 H2 SING N N 21 J47 C6 H3 SING N N 22 J47 C9 H4 SING N N 23 J47 O2 H5 SING N N 24 J47 C11 H6 SING N N 25 J47 C13 H7 SING N N 26 # 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 J47 SMILES ACDLabs 12.01 "Brc2cc(C#N)c(Oc1ccc(Cl)cc1O)cc2" J47 InChI InChI 1.03 "InChI=1S/C13H7BrClNO2/c14-9-1-3-12(8(5-9)7-16)18-13-4-2-10(15)6-11(13)17/h1-6,17H" J47 InChIKey InChI 1.03 FSWFNCWMADYOIM-UHFFFAOYSA-N J47 SMILES_CANONICAL CACTVS 3.385 "Oc1cc(Cl)ccc1Oc2ccc(Br)cc2C#N" J47 SMILES CACTVS 3.385 "Oc1cc(Cl)ccc1Oc2ccc(Br)cc2C#N" J47 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)O)Oc2ccc(cc2C#N)Br" J47 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)O)Oc2ccc(cc2C#N)Br" # 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 J47 "SYSTEMATIC NAME" ACDLabs 12.01 "5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile" J47 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-bromanyl-2-(4-chloranyl-2-oxidanyl-phenoxy)benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J47 "Create component" 2014-10-27 EBI J47 "Initial release" 2015-03-04 RCSB #