data_JUS # _chem_comp.id JUS _chem_comp.name "2-(2-CYANOPHENOXY)-5-HEXYLPHENOL" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-15 _chem_comp.pdbx_modified_date 2014-04-29 _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 295.376 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JUS _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 4BNN _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 JUS C1 C1 C 0 1 Y N N -36.333 -15.322 24.929 -0.849 0.424 -0.976 C1 JUS 1 JUS C2 C2 C 0 1 Y N N -37.464 -14.958 25.650 -1.532 0.645 0.206 C2 JUS 2 JUS C3 C3 C 0 1 Y N N -38.651 -15.637 25.415 -0.935 0.354 1.418 C3 JUS 3 JUS C4 C4 C 0 1 Y N N -38.735 -16.611 24.423 0.348 -0.159 1.454 C4 JUS 4 JUS C5 C5 C 0 1 Y N N -37.600 -16.974 23.711 1.039 -0.383 0.274 C5 JUS 5 JUS C6 C6 C 0 1 Y N N -36.399 -16.295 23.938 0.437 -0.090 -0.947 C6 JUS 6 JUS C8 C8 C 0 1 Y N N -37.258 -19.148 23.015 3.337 -0.020 0.185 C8 JUS 7 JUS C9 C9 C 0 1 Y N N -36.849 -19.460 24.309 3.101 1.346 0.148 C9 JUS 8 JUS C10 C10 C 0 1 Y N N -36.449 -20.758 24.617 4.157 2.228 0.028 C10 JUS 9 JUS C11 C11 C 0 1 Y N N -36.393 -21.717 23.609 5.457 1.757 -0.056 C11 JUS 10 JUS C12 C12 C 0 1 Y N N -36.820 -21.427 22.318 5.710 0.403 -0.021 C12 JUS 11 JUS C13 C13 C 0 1 Y N N -37.265 -20.140 22.030 4.651 -0.501 0.101 C13 JUS 12 JUS C14 C14 C 0 1 N N N -37.382 -13.876 26.723 -2.931 1.205 0.172 C14 JUS 13 JUS C15 C15 C 0 1 N N N -36.692 -14.416 27.971 -3.939 0.057 0.102 C15 JUS 14 JUS C16 C16 C 0 1 N N N -37.622 -14.274 29.170 -5.359 0.625 0.068 C16 JUS 15 JUS C17 C17 C 0 1 N N N -36.848 -14.030 30.474 -6.367 -0.524 -0.002 C17 JUS 16 JUS C18 C18 C 0 1 N N N -35.797 -15.109 30.755 -7.787 0.045 -0.036 C18 JUS 17 JUS C19 C19 C 0 1 N N N -35.694 -15.390 32.252 -8.795 -1.104 -0.106 C19 JUS 18 JUS CAD CAD C 0 1 N N N -37.684 -19.874 20.695 4.907 -1.909 0.138 CAD JUS 19 JUS O17 O17 O 0 1 N N N -35.291 -16.554 23.194 1.110 -0.309 -2.108 O17 JUS 20 JUS NAB NAB N 0 1 N N N -38.009 -19.651 19.628 5.110 -3.027 0.167 NAB JUS 21 JUS O7 O7 O 0 1 N N N -37.715 -17.901 22.725 2.301 -0.888 0.308 O7 JUS 22 JUS H1 H1 H 0 1 N N N -35.389 -14.842 25.142 -1.319 0.648 -1.922 H1 JUS 23 JUS H3 H3 H 0 1 N N N -39.522 -15.407 26.010 -1.472 0.528 2.339 H3 JUS 24 JUS H141 H141 H 0 0 N N N -36.809 -13.022 26.333 -3.109 1.791 1.074 H141 JUS 25 JUS H142 H142 H 0 0 N N N -38.399 -13.547 26.985 -3.045 1.843 -0.704 H142 JUS 26 JUS H4 H4 H 0 1 N N N -39.682 -17.083 24.208 0.813 -0.385 2.403 H4 JUS 27 JUS H17 H17 H 0 1 N N N -35.486 -17.236 22.562 1.632 0.447 -2.409 H17 JUS 28 JUS H9 H9 H 0 1 N N N -36.842 -18.696 25.073 2.090 1.720 0.212 H9 JUS 29 JUS H10 H10 H 0 1 N N N -36.184 -21.019 25.631 3.968 3.291 -0.000 H10 JUS 30 JUS H11 H11 H 0 1 N N N -36.012 -22.702 23.834 6.276 2.455 -0.149 H11 JUS 31 JUS H12 H12 H 0 1 N N N -36.807 -22.188 21.551 6.725 0.040 -0.088 H12 JUS 32 JUS H151 H151 H 0 0 N N N -36.445 -15.478 27.823 -3.760 -0.529 -0.800 H151 JUS 33 JUS H152 H152 H 0 0 N N N -35.769 -13.847 28.154 -3.824 -0.581 0.978 H152 JUS 34 JUS H161 H161 H 0 0 N N N -38.299 -13.425 28.995 -5.537 1.211 0.970 H161 JUS 35 JUS H162 H162 H 0 0 N N N -38.211 -15.197 29.274 -5.473 1.263 -0.808 H162 JUS 36 JUS H171 H171 H 0 0 N N N -36.341 -13.056 30.404 -6.188 -1.109 -0.904 H171 JUS 37 JUS H172 H172 H 0 0 N N N -37.564 -14.012 31.309 -6.252 -1.161 0.874 H172 JUS 38 JUS H181 H181 H 0 0 N N N -36.082 -16.034 30.233 -7.965 0.631 0.865 H181 JUS 39 JUS H182 H182 H 0 0 N N N -34.820 -14.766 30.385 -7.901 0.683 -0.913 H182 JUS 40 JUS H191 H191 H 0 0 N N N -34.935 -16.166 32.429 -9.806 -0.698 -0.131 H191 JUS 41 JUS H192 H192 H 0 0 N N N -35.405 -14.469 32.779 -8.616 -1.689 -1.008 H192 JUS 42 JUS H193 H193 H 0 0 N N N -36.668 -15.738 32.628 -8.680 -1.742 0.770 H193 JUS 43 # 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 JUS C1 C2 SING Y N 1 JUS C1 C6 DOUB Y N 2 JUS C2 C3 DOUB Y N 3 JUS C2 C14 SING N N 4 JUS C3 C4 SING Y N 5 JUS C4 C5 DOUB Y N 6 JUS C5 C6 SING Y N 7 JUS C5 O7 SING N N 8 JUS C6 O17 SING N N 9 JUS C8 C9 SING Y N 10 JUS C8 C13 DOUB Y N 11 JUS C8 O7 SING N N 12 JUS C9 C10 DOUB Y N 13 JUS C10 C11 SING Y N 14 JUS C11 C12 DOUB Y N 15 JUS C12 C13 SING Y N 16 JUS C13 CAD SING N N 17 JUS C14 C15 SING N N 18 JUS C15 C16 SING N N 19 JUS C16 C17 SING N N 20 JUS C17 C18 SING N N 21 JUS C18 C19 SING N N 22 JUS CAD NAB TRIP N N 23 JUS C1 H1 SING N N 24 JUS C3 H3 SING N N 25 JUS C14 H141 SING N N 26 JUS C14 H142 SING N N 27 JUS C4 H4 SING N N 28 JUS O17 H17 SING N N 29 JUS C9 H9 SING N N 30 JUS C10 H10 SING N N 31 JUS C11 H11 SING N N 32 JUS C12 H12 SING N N 33 JUS C15 H151 SING N N 34 JUS C15 H152 SING N N 35 JUS C16 H161 SING N N 36 JUS C16 H162 SING N N 37 JUS C17 H171 SING N N 38 JUS C17 H172 SING N N 39 JUS C18 H181 SING N N 40 JUS C18 H182 SING N N 41 JUS C19 H191 SING N N 42 JUS C19 H192 SING N N 43 JUS C19 H193 SING N N 44 # 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 JUS SMILES ACDLabs 12.01 "N#Cc2c(Oc1ccc(cc1O)CCCCCC)cccc2" JUS InChI InChI 1.03 "InChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3" JUS InChIKey InChI 1.03 RPZKERMNVCALKE-UHFFFAOYSA-N JUS SMILES_CANONICAL CACTVS 3.370 "CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1" JUS SMILES CACTVS 3.370 "CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1" JUS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCc1ccc(c(c1)O)Oc2ccccc2C#N" JUS SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCc1ccc(c(c1)O)Oc2ccccc2C#N" # 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 JUS "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-hexyl-2-hydroxyphenoxy)benzonitrile" JUS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(4-hexyl-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 JUS "Create component" 2013-05-15 EBI JUS "Initial release" 2013-06-05 RCSB JUS "Other modification" 2014-04-29 EBI #