data_2OK # _chem_comp.id 2OK _chem_comp.name "4-(3-methoxy-5-methylphenoxy)-2-(4-methoxyphenyl)-6-methylpyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 N O3" _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 335.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2OK _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 4P7S _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 2OK CAB C1 C 0 1 N N N -30.301 -29.884 -2.822 -5.544 -2.569 1.754 CAB 2OK 1 2OK OAP O1 O 0 1 N N N -28.868 -29.882 -3.043 -6.018 -1.419 1.050 OAP 2OK 2 2OK CAU C2 C 0 1 Y N N -28.468 -28.763 -3.695 -5.122 -0.762 0.268 CAU 2OK 3 2OK CAL C3 C 0 1 Y N N -28.731 -27.562 -3.074 -3.814 -1.214 0.181 CAL 2OK 4 2OK CAI C4 C 0 1 Y N N -27.825 -28.781 -4.945 -5.516 0.360 -0.449 CAI 2OK 5 2OK CAR C5 C 0 1 Y N N -27.446 -27.578 -5.567 -4.607 1.025 -1.248 CAR 2OK 6 2OK CAC C6 C 0 1 N N N -26.817 -27.670 -6.794 -5.037 2.243 -2.024 CAC 2OK 7 2OK CAJ C7 C 0 1 Y N N -27.734 -26.344 -4.930 -3.303 0.576 -1.336 CAJ 2OK 8 2OK CAV C8 C 0 1 Y N N -28.406 -26.345 -3.672 -2.902 -0.541 -0.618 CAV 2OK 9 2OK OAQ O2 O 0 1 N N N -28.704 -25.214 -2.930 -1.619 -0.982 -0.704 OAQ 2OK 10 2OK CAW C9 C 0 1 Y N N -30.017 -24.909 -2.619 -0.640 -0.199 -0.183 CAW 2OK 11 2OK CAM C10 C 0 1 Y N N -30.495 -23.764 -3.198 0.700 -0.527 -0.354 CAM 2OK 12 2OK CAK C11 C 0 1 Y N N -30.913 -25.619 -1.770 -0.954 0.955 0.533 CAK 2OK 13 2OK CAS C12 C 0 1 Y N N -32.246 -25.176 -1.538 0.066 1.728 1.049 CAS 2OK 14 2OK CAD C13 C 0 1 N N N -33.164 -25.846 -0.698 -0.267 2.976 1.824 CAD 2OK 15 2OK NAN N1 N 0 1 Y N N -32.638 -24.047 -2.137 1.329 1.389 0.875 NAN 2OK 16 2OK CAY C14 C 0 1 Y N N -31.801 -23.373 -2.957 1.673 0.301 0.196 CAY 2OK 17 2OK CAX C15 C 0 1 Y N N -32.269 -22.223 -3.534 3.107 -0.034 0.023 CAX 2OK 18 2OK CAG C16 C 0 1 Y N N -33.486 -22.238 -4.220 3.477 -1.171 -0.693 CAG 2OK 19 2OK CAE C17 C 0 1 Y N N -34.001 -21.083 -4.766 4.812 -1.477 -0.857 CAE 2OK 20 2OK CAT C18 C 0 1 Y N N -33.261 -19.923 -4.615 5.786 -0.653 -0.310 CAT 2OK 21 2OK OAO O3 O 0 1 N N N -33.750 -18.768 -5.152 7.100 -0.957 -0.473 OAO 2OK 22 2OK CAA C19 C 0 1 N N N -33.329 -17.565 -4.476 8.050 -0.067 0.116 CAA 2OK 23 2OK CAF C20 C 0 1 Y N N -32.031 -19.920 -3.927 5.421 0.480 0.404 CAF 2OK 24 2OK CAH C21 C 0 1 Y N N -31.534 -21.072 -3.376 4.088 0.791 0.571 CAH 2OK 25 2OK H1 H1 H 0 1 N N N -30.590 -30.804 -2.292 -4.733 -2.277 2.421 H1 2OK 26 2OK H2 H2 H 0 1 N N N -30.580 -29.009 -2.216 -6.358 -2.998 2.339 H2 2OK 27 2OK H3 H3 H 0 1 N N N -30.821 -29.840 -3.790 -5.181 -3.308 1.040 H3 2OK 28 2OK H4 H4 H 0 1 N N N -29.200 -27.563 -2.101 -3.506 -2.088 0.735 H4 2OK 29 2OK H5 H5 H 0 1 N N N -27.621 -29.724 -5.430 -6.535 0.712 -0.382 H5 2OK 30 2OK H6 H6 H 0 1 N N N -27.571 -27.656 -7.595 -4.881 3.135 -1.418 H6 2OK 31 2OK H7 H7 H 0 1 N N N -26.133 -26.818 -6.920 -4.449 2.318 -2.939 H7 2OK 32 2OK H8 H8 H 0 1 N N N -26.246 -28.609 -6.844 -6.094 2.157 -2.279 H8 2OK 33 2OK H9 H9 H 0 1 N N N -27.447 -25.412 -5.393 -2.593 1.098 -1.962 H9 2OK 34 2OK H10 H10 H 0 1 N N N -29.858 -23.171 -3.838 0.982 -1.412 -0.906 H10 2OK 35 2OK H11 H11 H 0 1 N N N -30.571 -26.522 -1.287 -1.985 1.242 0.681 H11 2OK 36 2OK H12 H12 H 0 1 N N N -34.113 -25.290 -0.674 -0.374 2.730 2.881 H12 2OK 37 2OK H13 H13 H 0 1 N N N -33.342 -26.860 -1.085 0.533 3.706 1.700 H13 2OK 38 2OK H14 H14 H 0 1 N N N -32.751 -25.909 0.320 -1.202 3.396 1.453 H14 2OK 39 2OK H15 H15 H 0 1 N N N -34.029 -23.166 -4.323 2.720 -1.812 -1.119 H15 2OK 40 2OK H16 H16 H 0 1 N N N -34.945 -21.083 -5.291 5.099 -2.358 -1.411 H16 2OK 41 2OK H17 H17 H 0 1 N N N -33.769 -16.690 -4.976 7.925 0.930 -0.307 H17 2OK 42 2OK H18 H18 H 0 1 N N N -33.664 -17.596 -3.429 7.891 -0.027 1.193 H18 2OK 43 2OK H19 H19 H 0 1 N N N -32.232 -17.492 -4.508 9.059 -0.424 -0.089 H19 2OK 44 2OK H20 H20 H 0 1 N N N -31.474 -19.000 -3.833 6.181 1.119 0.829 H20 2OK 45 2OK H21 H21 H 0 1 N N N -30.598 -21.076 -2.837 3.805 1.676 1.122 H21 2OK 46 # 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 2OK CAC CAR SING N N 1 2OK CAR CAI DOUB Y N 2 2OK CAR CAJ SING Y N 3 2OK OAO CAT SING N N 4 2OK OAO CAA SING N N 5 2OK CAI CAU SING Y N 6 2OK CAJ CAV DOUB Y N 7 2OK CAE CAT DOUB Y N 8 2OK CAE CAG SING Y N 9 2OK CAT CAF SING Y N 10 2OK CAG CAX DOUB Y N 11 2OK CAF CAH DOUB Y N 12 2OK CAU CAL DOUB Y N 13 2OK CAU OAP SING N N 14 2OK CAV CAL SING Y N 15 2OK CAV OAQ SING N N 16 2OK CAX CAH SING Y N 17 2OK CAX CAY SING N N 18 2OK CAM CAY DOUB Y N 19 2OK CAM CAW SING Y N 20 2OK OAP CAB SING N N 21 2OK CAY NAN SING Y N 22 2OK OAQ CAW SING N N 23 2OK CAW CAK DOUB Y N 24 2OK NAN CAS DOUB Y N 25 2OK CAK CAS SING Y N 26 2OK CAS CAD SING N N 27 2OK CAB H1 SING N N 28 2OK CAB H2 SING N N 29 2OK CAB H3 SING N N 30 2OK CAL H4 SING N N 31 2OK CAI H5 SING N N 32 2OK CAC H6 SING N N 33 2OK CAC H7 SING N N 34 2OK CAC H8 SING N N 35 2OK CAJ H9 SING N N 36 2OK CAM H10 SING N N 37 2OK CAK H11 SING N N 38 2OK CAD H12 SING N N 39 2OK CAD H13 SING N N 40 2OK CAD H14 SING N N 41 2OK CAG H15 SING N N 42 2OK CAE H16 SING N N 43 2OK CAA H17 SING N N 44 2OK CAA H18 SING N N 45 2OK CAA H19 SING N N 46 2OK CAF H20 SING N N 47 2OK CAH H21 SING N N 48 # 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 2OK SMILES ACDLabs 12.01 "O(c1cc(cc(OC)c1)C)c2cc(nc(c2)C)c3ccc(OC)cc3" 2OK InChI InChI 1.03 "InChI=1S/C21H21NO3/c1-14-9-18(24-4)12-19(10-14)25-20-11-15(2)22-21(13-20)16-5-7-17(23-3)8-6-16/h5-13H,1-4H3" 2OK InChIKey InChI 1.03 WAAJEIGWGSZNPQ-UHFFFAOYSA-N 2OK SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)c2cc(Oc3cc(C)cc(OC)c3)cc(C)n2" 2OK SMILES CACTVS 3.385 "COc1ccc(cc1)c2cc(Oc3cc(C)cc(OC)c3)cc(C)n2" 2OK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(cc(c1)Oc2cc(nc(c2)c3ccc(cc3)OC)C)OC" 2OK SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(cc(c1)Oc2cc(nc(c2)c3ccc(cc3)OC)C)OC" # 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 2OK "SYSTEMATIC NAME" ACDLabs 12.01 "4-(3-methoxy-5-methylphenoxy)-2-(4-methoxyphenyl)-6-methylpyridine" 2OK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(3-methoxy-5-methyl-phenoxy)-2-(4-methoxyphenyl)-6-methyl-pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2OK "Create component" 2014-04-22 RCSB 2OK "Modify descriptor" 2014-09-05 RCSB 2OK "Initial release" 2014-10-15 RCSB #