data_2OE # _chem_comp.id 2OE _chem_comp.name "3-[(2-methyl-6-phenylpyridin-4-yl)oxy]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-22 _chem_comp.pdbx_modified_date 2014-10-10 _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 277.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2OE _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 4P7M _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 2OE CAL C1 C 0 1 Y N N -1.658 -30.343 -18.060 3.169 0.327 -0.894 CAL 2OE 1 2OE CAQ C2 C 0 1 Y N N -2.436 -30.714 -19.136 4.496 -0.072 -0.869 CAQ 2OE 2 2OE OAB O1 O 0 1 N N N -1.912 -30.965 -20.337 5.021 -0.754 -1.921 OAB 2OE 3 2OE CAG C3 C 0 1 Y N N -3.785 -30.808 -18.939 5.289 0.226 0.230 CAG 2OE 4 2OE CAF C4 C 0 1 Y N N -4.323 -30.535 -17.676 4.756 0.920 1.300 CAF 2OE 5 2OE CAH C5 C 0 1 Y N N -3.545 -30.161 -16.582 3.434 1.318 1.278 CAH 2OE 6 2OE CAR C6 C 0 1 Y N N -2.191 -30.076 -16.800 2.637 1.023 0.181 CAR 2OE 7 2OE OAO O2 O 0 1 N N N -1.384 -29.710 -15.811 1.337 1.421 0.157 OAO 2OE 8 2OE CAS C7 C 0 1 Y N N -1.253 -30.673 -14.887 0.377 0.463 0.203 CAS 2OE 9 2OE CAM C8 C 0 1 Y N N -2.187 -30.797 -13.893 -0.966 0.792 0.050 CAM 2OE 10 2OE CAK C9 C 0 1 Y N N -0.171 -31.524 -14.869 0.713 -0.876 0.399 CAK 2OE 11 2OE CAP C10 C 0 1 Y N N -0.062 -32.468 -13.879 -0.289 -1.825 0.440 CAP 2OE 12 2OE CAA C11 C 0 1 N N N 1.026 -33.309 -13.899 0.068 -3.273 0.651 CAA 2OE 13 2OE NAN N1 N 0 1 Y N N -0.991 -32.580 -12.931 -1.554 -1.482 0.298 NAN 2OE 14 2OE CAU C12 C 0 1 Y N N -2.044 -31.774 -12.919 -1.918 -0.220 0.104 CAU 2OE 15 2OE CAT C13 C 0 1 Y N N -3.012 -31.832 -11.939 -3.355 0.114 -0.057 CAT 2OE 16 2OE CAI C14 C 0 1 Y N N -4.335 -31.951 -12.288 -3.747 1.435 -0.266 CAI 2OE 17 2OE CAD C15 C 0 1 Y N N -5.317 -31.980 -11.331 -5.084 1.740 -0.415 CAD 2OE 18 2OE CAC C16 C 0 1 Y N N -4.945 -31.862 -10.014 -6.036 0.737 -0.357 CAC 2OE 19 2OE CAE C17 C 0 1 Y N N -3.623 -31.721 -9.651 -5.653 -0.575 -0.149 CAE 2OE 20 2OE CAJ C18 C 0 1 Y N N -2.653 -31.699 -10.624 -4.317 -0.892 -0.005 CAJ 2OE 21 2OE H1 H1 H 0 1 N N N -0.591 -30.256 -18.199 2.551 0.100 -1.750 H1 2OE 22 2OE H2 H2 H 0 1 N N N -0.969 -30.855 -20.301 4.936 -1.715 -1.848 H2 2OE 23 2OE H3 H3 H 0 1 N N N -4.433 -31.092 -19.755 6.323 -0.085 0.250 H3 2OE 24 2OE H4 H4 H 0 1 N N N -5.392 -30.618 -17.543 5.375 1.151 2.154 H4 2OE 25 2OE H5 H5 H 0 1 N N N -3.982 -29.950 -15.617 3.020 1.860 2.116 H5 2OE 26 2OE H6 H6 H 0 1 N N N -3.038 -30.132 -13.868 -1.264 1.818 -0.107 H6 2OE 27 2OE H7 H7 H 0 1 N N N 0.590 -31.449 -15.632 1.746 -1.168 0.516 H7 2OE 28 2OE H8 H8 H 0 1 N N N 0.963 -34.012 -13.055 0.074 -3.494 1.719 H8 2OE 29 2OE H9 H9 H 0 1 N N N 1.037 -33.872 -14.844 -0.668 -3.905 0.154 H9 2OE 30 2OE H10 H10 H 0 1 N N N 1.949 -32.716 -13.814 1.056 -3.468 0.234 H10 2OE 31 2OE H11 H11 H 0 1 N N N -4.606 -32.023 -13.331 -3.005 2.219 -0.311 H11 2OE 32 2OE H12 H12 H 0 1 N N N -6.355 -32.093 -11.606 -5.389 2.763 -0.577 H12 2OE 33 2OE H13 H13 H 0 1 N N N -5.705 -31.880 -9.247 -7.081 0.980 -0.475 H13 2OE 34 2OE H14 H14 H 0 1 N N N -3.351 -31.629 -8.610 -6.399 -1.354 -0.105 H14 2OE 35 2OE H15 H15 H 0 1 N N N -1.614 -31.578 -10.354 -4.019 -1.918 0.153 H15 2OE 36 # 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 2OE OAB CAQ SING N N 1 2OE CAQ CAG DOUB Y N 2 2OE CAQ CAL SING Y N 3 2OE CAG CAF SING Y N 4 2OE CAL CAR DOUB Y N 5 2OE CAF CAH DOUB Y N 6 2OE CAR CAH SING Y N 7 2OE CAR OAO SING N N 8 2OE OAO CAS SING N N 9 2OE CAS CAK DOUB Y N 10 2OE CAS CAM SING Y N 11 2OE CAK CAP SING Y N 12 2OE CAA CAP SING N N 13 2OE CAM CAU DOUB Y N 14 2OE CAP NAN DOUB Y N 15 2OE NAN CAU SING Y N 16 2OE CAU CAT SING N N 17 2OE CAI CAT DOUB Y N 18 2OE CAI CAD SING Y N 19 2OE CAT CAJ SING Y N 20 2OE CAD CAC DOUB Y N 21 2OE CAJ CAE DOUB Y N 22 2OE CAC CAE SING Y N 23 2OE CAL H1 SING N N 24 2OE OAB H2 SING N N 25 2OE CAG H3 SING N N 26 2OE CAF H4 SING N N 27 2OE CAH H5 SING N N 28 2OE CAM H6 SING N N 29 2OE CAK H7 SING N N 30 2OE CAA H8 SING N N 31 2OE CAA H9 SING N N 32 2OE CAA H10 SING N N 33 2OE CAI H11 SING N N 34 2OE CAD H12 SING N N 35 2OE CAC H13 SING N N 36 2OE CAE H14 SING N N 37 2OE CAJ H15 SING N N 38 # 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 2OE SMILES ACDLabs 12.01 "O(c1cccc(O)c1)c2cc(nc(c2)C)c3ccccc3" 2OE InChI InChI 1.03 "InChI=1S/C18H15NO2/c1-13-10-17(21-16-9-5-8-15(20)11-16)12-18(19-13)14-6-3-2-4-7-14/h2-12,20H,1H3" 2OE InChIKey InChI 1.03 SJHYRSDSTDNDIP-UHFFFAOYSA-N 2OE SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Oc2cccc(O)c2)cc(n1)c3ccccc3" 2OE SMILES CACTVS 3.385 "Cc1cc(Oc2cccc(O)c2)cc(n1)c3ccccc3" 2OE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(cc(n1)c2ccccc2)Oc3cccc(c3)O" 2OE SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(cc(n1)c2ccccc2)Oc3cccc(c3)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 2OE "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(2-methyl-6-phenylpyridin-4-yl)oxy]phenol" 2OE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(2-methyl-6-phenyl-pyridin-4-yl)oxyphenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2OE "Create component" 2014-04-22 RCSB 2OE "Modify descriptor" 2014-09-05 RCSB 2OE "Initial release" 2014-10-15 RCSB #