data_9W7 # _chem_comp.id 9W7 _chem_comp.name "2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 Cl F N O4" _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 311.693 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9W7 _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 4D43 _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 9W7 C C C 0 1 N N N 12.199 21.548 -42.125 6.276 -0.377 -0.313 C 9W7 1 9W7 F F F 0 1 N N N 13.886 22.543 -39.181 4.087 -0.629 2.096 F 9W7 2 9W7 N N N 1 1 N N N 15.377 30.887 -40.741 -4.501 -1.682 0.018 N 9W7 3 9W7 O O O 0 1 N N N 16.604 24.516 -43.421 1.122 0.650 -2.335 O 9W7 4 9W7 CL CL CL 0 0 N N N 19.074 27.455 -40.282 -2.243 2.976 0.245 CL 9W7 5 9W7 C1 C1 C 0 1 N N N 13.585 21.107 -41.665 5.123 -1.379 -0.411 C1 9W7 6 9W7 O1 O1 O 0 1 N N N 17.007 25.576 -41.032 0.219 1.339 0.174 O1 9W7 7 9W7 C2 C2 C 0 1 Y N N 14.448 22.322 -41.442 3.812 -0.652 -0.257 C2 9W7 8 9W7 O2 O2 O 0 1 N N N 16.235 31.678 -40.387 -4.444 -2.898 -0.034 O2 9W7 9 9W7 C3 C3 C 0 1 Y N N 15.063 22.915 -42.542 3.064 -0.333 -1.375 C3 9W7 10 9W7 O3 O3 O -1 1 N N N 14.194 31.171 -40.862 -5.583 -1.123 0.037 O3 9W7 11 9W7 C4 C4 C 0 1 Y N N 15.895 24.014 -42.386 1.858 0.335 -1.235 C4 9W7 12 9W7 C5 C5 C 0 1 Y N N 16.127 24.528 -41.112 1.402 0.683 0.032 C5 9W7 13 9W7 C6 C6 C 0 1 Y N N 16.543 26.882 -41.053 -0.925 0.607 0.136 C6 9W7 14 9W7 C7 C7 C 0 1 Y N N 15.223 27.230 -41.312 -0.863 -0.777 0.077 C7 9W7 15 9W7 C8 C8 C 0 1 Y N N 14.835 28.557 -41.253 -2.027 -1.519 0.039 C8 9W7 16 9W7 C9 C9 C 0 1 Y N N 15.786 29.513 -40.957 -3.255 -0.884 0.060 C9 9W7 17 9W7 C10 C10 C 0 1 Y N N 17.100 29.199 -40.734 -3.321 0.496 0.119 C10 9W7 18 9W7 C11 C11 C 0 1 Y N N 17.465 27.876 -40.763 -2.159 1.243 0.164 C11 9W7 19 9W7 C12 C12 C 0 1 Y N N 15.530 23.954 -40.015 2.155 0.361 1.151 C12 9W7 20 9W7 C13 C13 C 0 1 Y N N 14.662 22.917 -40.214 3.356 -0.311 1.005 C13 9W7 21 9W7 H H H 0 1 N N N 11.567 20.662 -42.288 6.246 0.117 0.658 H 9W7 22 9W7 HA HA H 0 1 N N N 11.743 22.186 -41.354 7.224 -0.902 -0.425 HA 9W7 23 9W7 HB HB H 0 1 N N N 12.287 22.114 -43.064 6.178 0.368 -1.103 HB 9W7 24 9W7 HO HO H 0 1 N N N 17.112 25.262 -43.125 0.488 -0.033 -2.592 HO 9W7 25 9W7 H1 H1 H 0 1 N N N 13.497 20.542 -40.726 5.153 -1.872 -1.383 H1 9W7 26 9W7 H1A H1A H 0 1 N N N 14.042 20.469 -42.436 5.221 -2.124 0.378 H1A 9W7 27 9W7 H3 H3 H 0 1 N N N 14.890 22.514 -43.530 3.420 -0.605 -2.358 H3 9W7 28 9W7 H7 H7 H 0 1 N N N 14.501 26.466 -41.559 0.096 -1.274 0.060 H7 9W7 29 9W7 H8 H8 H 0 1 N N N 13.809 28.839 -41.435 -1.979 -2.597 -0.007 H8 9W7 30 9W7 H10 H10 H 0 1 N N N 17.830 29.971 -40.541 -4.282 0.990 0.136 H10 9W7 31 9W7 H12 H12 H 0 1 N N N 15.742 24.314 -39.019 1.802 0.631 2.135 H12 9W7 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 9W7 C C1 SING N N 1 9W7 F C13 SING N N 2 9W7 N O2 DOUB N N 3 9W7 N O3 SING N N 4 9W7 N C9 SING N N 5 9W7 O C4 SING N N 6 9W7 CL C11 SING N N 7 9W7 C1 C2 SING N N 8 9W7 O1 C5 SING N N 9 9W7 O1 C6 SING N N 10 9W7 C2 C3 DOUB Y N 11 9W7 C2 C13 SING Y N 12 9W7 C3 C4 SING Y N 13 9W7 C4 C5 DOUB Y N 14 9W7 C5 C12 SING Y N 15 9W7 C6 C7 DOUB Y N 16 9W7 C6 C11 SING Y N 17 9W7 C7 C8 SING Y N 18 9W7 C8 C9 DOUB Y N 19 9W7 C9 C10 SING Y N 20 9W7 C10 C11 DOUB Y N 21 9W7 C12 C13 DOUB Y N 22 9W7 C H SING N N 23 9W7 C HA SING N N 24 9W7 C HB SING N N 25 9W7 O HO SING N N 26 9W7 C1 H1 SING N N 27 9W7 C1 H1A SING N N 28 9W7 C3 H3 SING N N 29 9W7 C7 H7 SING N N 30 9W7 C8 H8 SING N N 31 9W7 C10 H10 SING N N 32 9W7 C12 H12 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 9W7 SMILES ACDLabs 12.01 "Clc2cc(ccc2Oc1cc(F)c(cc1O)CC)[N+]([O-])=O" 9W7 InChI InChI 1.03 "InChI=1S/C14H11ClFNO4/c1-2-8-5-12(18)14(7-11(8)16)21-13-4-3-9(17(19)20)6-10(13)15/h3-7,18H,2H2,1H3" 9W7 InChIKey InChI 1.03 RGNGXGXBSAFDJR-UHFFFAOYSA-N 9W7 SMILES_CANONICAL CACTVS 3.385 "CCc1cc(O)c(Oc2ccc(cc2Cl)[N+]([O-])=O)cc1F" 9W7 SMILES CACTVS 3.385 "CCc1cc(O)c(Oc2ccc(cc2Cl)[N+]([O-])=O)cc1F" 9W7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1cc(c(cc1F)Oc2ccc(cc2Cl)[N+](=O)[O-])O" 9W7 SMILES "OpenEye OEToolkits" 1.7.6 "CCc1cc(c(cc1F)Oc2ccc(cc2Cl)[N+](=O)[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 9W7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol" 9W7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(2-chloranyl-4-nitro-phenoxy)-5-ethyl-4-fluoranyl-phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9W7 "Create component" 2014-10-27 EBI 9W7 "Initial release" 2015-03-04 RCSB #