data_W0I # _chem_comp.id W0I _chem_comp.name 4-fluoro-5-hexyl-2-phenoxyphenol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 F 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 288.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W0I _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 4D42 _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 W0I CAA CAA C 0 1 N N N -6.433 -28.449 77.062 -7.797 1.490 1.213 CAA W0I 1 W0I OAB OAB O 0 1 N N N -9.044 -34.795 71.206 1.327 -3.299 0.792 OAB W0I 2 W0I FAC FAC F 0 1 N N N -9.948 -34.707 76.557 -0.614 1.374 -1.317 FAC W0I 3 W0I CAD CAD C 0 1 Y N N -4.504 -37.629 72.241 5.341 2.246 0.110 CAD W0I 4 W0I CAE CAE C 0 1 Y N N -5.443 -38.580 71.841 4.631 2.042 1.280 CAE W0I 5 W0I CAF CAF C 0 1 Y N N -4.955 -36.435 72.824 5.260 1.326 -0.919 CAF W0I 6 W0I CAG CAG C 0 1 Y N N -6.826 -38.380 71.949 3.841 0.918 1.422 CAG W0I 7 W0I CAH CAH C 0 1 Y N N -6.327 -36.247 72.993 4.476 0.198 -0.780 CAH W0I 8 W0I CAI CAI C 0 1 Y N N -9.739 -33.564 73.109 -0.475 -2.057 -0.140 CAI W0I 9 W0I CAJ CAJ C 0 1 Y N N -9.334 -35.891 74.655 1.192 0.143 -0.405 CAJ W0I 10 W0I CAK CAK C 0 1 N N N -7.507 -29.207 76.257 -6.970 0.788 0.134 CAK W0I 11 W0I CAL CAL C 0 1 N N N -8.653 -29.530 77.202 -5.511 0.700 0.586 CAL W0I 12 W0I CAM CAM C 0 1 N N N -9.750 -30.520 76.721 -4.685 -0.002 -0.493 CAM W0I 13 W0I CAN CAN C 0 1 N N N -9.292 -31.493 75.659 -3.226 -0.090 -0.041 CAN W0I 14 W0I CAO CAO C 0 1 N N N -10.505 -32.275 75.144 -2.399 -0.792 -1.121 CAO W0I 15 W0I OAP OAP O 0 1 N N N -8.602 -37.023 72.707 2.982 -1.113 0.529 OAP W0I 16 W0I CAQ CAQ C 0 1 Y N N -9.298 -34.738 72.522 0.847 -2.140 0.265 CAQ W0I 17 W0I CAR CAR C 0 1 Y N N -9.759 -34.714 75.237 -0.132 0.222 -0.804 CAR W0I 18 W0I CAS CAS C 0 1 Y N N -7.256 -37.210 72.578 3.759 -0.007 0.391 CAS W0I 19 W0I CAT CAT C 0 1 Y N N -9.977 -33.553 74.496 -0.962 -0.879 -0.676 CAT W0I 20 W0I CAU CAU C 0 1 Y N N -9.069 -35.882 73.288 1.684 -1.036 0.132 CAU W0I 21 W0I H1AA H1AA H 0 0 N N N -5.588 -28.200 76.403 -8.837 1.553 0.892 H1AA W0I 22 W0I H2AA H2AA H 0 0 N N N -6.865 -27.523 77.469 -7.738 0.924 2.143 H2AA W0I 23 W0I H3AA H3AA H 0 0 N N N -6.079 -29.083 77.889 -7.405 2.494 1.375 H3AA W0I 24 W0I HOAB HOAB H 0 0 N N N -8.753 -35.670 70.977 1.696 -3.906 0.136 HOAB W0I 25 W0I HAD HAD H 0 1 N N N -3.448 -37.809 72.104 5.955 3.127 -0.001 HAD W0I 26 W0I HAE HAE H 0 1 N N N -5.088 -39.513 71.429 4.696 2.762 2.082 HAE W0I 27 W0I HAF HAF H 0 1 N N N -4.253 -35.676 73.136 5.812 1.490 -1.833 HAF W0I 28 W0I HAG HAG H 0 1 N N N -7.530 -39.101 71.562 3.288 0.759 2.336 HAG W0I 29 W0I HAH HAH H 0 1 N N N -6.681 -35.337 73.455 4.413 -0.520 -1.584 HAH W0I 30 W0I HAI HAI H 0 1 N N N -9.897 -32.676 72.515 -1.124 -2.914 -0.042 HAI W0I 31 W0I HAJ HAJ H 0 1 N N N -9.211 -36.790 75.241 1.838 1.002 -0.506 HAJ W0I 32 W0I H1AK H1AK H 0 0 N N N -7.869 -28.578 75.431 -7.362 -0.217 -0.027 H1AK W0I 33 W0I H2AK H2AK H 0 0 N N N -7.083 -30.137 75.851 -7.030 1.354 -0.795 H2AK W0I 34 W0I H1AL H1AL H 0 0 N N N -8.211 -29.953 78.116 -5.120 1.704 0.747 H1AL W0I 35 W0I H2AL H2AL H 0 0 N N N -9.154 -28.581 77.442 -5.452 0.133 1.515 H2AL W0I 36 W0I H1AM H1AM H 0 0 N N N -10.587 -29.934 76.313 -5.076 -1.007 -0.654 H1AM W0I 37 W0I H2AM H2AM H 0 0 N N N -10.097 -31.098 77.590 -4.744 0.564 -1.423 H2AM W0I 38 W0I H1AN H1AN H 0 0 N N N -8.559 -32.191 76.089 -2.834 0.914 0.120 H1AN W0I 39 W0I H2AN H2AN H 0 0 N N N -8.829 -30.941 74.828 -3.166 -0.656 0.888 H2AN W0I 40 W0I H1AO H1AO H 0 0 N N N -11.053 -31.675 74.402 -2.790 -1.797 -1.282 H1AO W0I 41 W0I H2AO H2AO H 0 0 N N N -11.175 -32.525 75.980 -2.458 -0.226 -2.050 H2AO W0I 42 # 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 W0I OAB CAQ SING N N 1 W0I CAE CAG DOUB Y N 2 W0I CAE CAD SING Y N 3 W0I CAG CAS SING Y N 4 W0I CAD CAF DOUB Y N 5 W0I CAQ CAI DOUB Y N 6 W0I CAQ CAU SING Y N 7 W0I CAS OAP SING N N 8 W0I CAS CAH DOUB Y N 9 W0I OAP CAU SING N N 10 W0I CAF CAH SING Y N 11 W0I CAI CAT SING Y N 12 W0I CAU CAJ DOUB Y N 13 W0I CAT CAO SING N N 14 W0I CAT CAR DOUB Y N 15 W0I CAJ CAR SING Y N 16 W0I CAO CAN SING N N 17 W0I CAR FAC SING N N 18 W0I CAN CAM SING N N 19 W0I CAK CAA SING N N 20 W0I CAK CAL SING N N 21 W0I CAM CAL SING N N 22 W0I CAA H1AA SING N N 23 W0I CAA H2AA SING N N 24 W0I CAA H3AA SING N N 25 W0I OAB HOAB SING N N 26 W0I CAD HAD SING N N 27 W0I CAE HAE SING N N 28 W0I CAF HAF SING N N 29 W0I CAG HAG SING N N 30 W0I CAH HAH SING N N 31 W0I CAI HAI SING N N 32 W0I CAJ HAJ SING N N 33 W0I CAK H1AK SING N N 34 W0I CAK H2AK SING N N 35 W0I CAL H1AL SING N N 36 W0I CAL H2AL SING N N 37 W0I CAM H1AM SING N N 38 W0I CAM H2AM SING N N 39 W0I CAN H1AN SING N N 40 W0I CAN H2AN SING N N 41 W0I CAO H1AO SING N N 42 W0I CAO H2AO SING N N 43 # 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 W0I SMILES ACDLabs 12.01 "Fc2cc(Oc1ccccc1)c(O)cc2CCCCCC" W0I InChI InChI 1.03 "InChI=1S/C18H21FO2/c1-2-3-4-6-9-14-12-17(20)18(13-16(14)19)21-15-10-7-5-8-11-15/h5,7-8,10-13,20H,2-4,6,9H2,1H3" W0I InChIKey InChI 1.03 GYPLPHKUBOKVOJ-UHFFFAOYSA-N W0I SMILES_CANONICAL CACTVS 3.385 "CCCCCCc1cc(O)c(Oc2ccccc2)cc1F" W0I SMILES CACTVS 3.385 "CCCCCCc1cc(O)c(Oc2ccccc2)cc1F" W0I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCc1cc(c(cc1F)Oc2ccccc2)O" W0I SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCc1cc(c(cc1F)Oc2ccccc2)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 W0I "SYSTEMATIC NAME" ACDLabs 12.01 4-fluoro-5-hexyl-2-phenoxyphenol W0I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-fluoranyl-5-hexyl-2-phenoxy-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 W0I "Create component" 2014-10-27 EBI W0I "Initial release" 2015-03-04 RCSB #