data_G68 # _chem_comp.id G68 _chem_comp.name "3-[6-(oxan-4-yl)pyridin-2-yl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-29 _chem_comp.pdbx_modified_date 2019-09-06 _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 255.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G68 _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 6HI9 _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 G68 C10 C1 C 0 1 Y N N -8.026 -31.833 22.325 0.275 -2.610 -0.245 C10 G68 1 G68 C15 C2 C 0 1 N N N -6.873 -28.609 25.766 3.146 0.692 -1.136 C15 G68 2 G68 O01 O1 O 0 1 N N N -12.947 -27.680 25.531 -5.830 -0.575 -0.182 O01 G68 3 G68 C02 C3 C 0 1 Y N N -12.669 -28.455 24.454 -4.664 0.110 -0.051 C02 G68 4 G68 C03 C4 C 0 1 Y N N -13.560 -28.653 23.402 -4.685 1.485 0.138 C03 G68 5 G68 C04 C5 C 0 1 Y N N -13.191 -29.514 22.377 -3.501 2.186 0.277 C04 G68 6 G68 C05 C6 C 0 1 Y N N -11.946 -30.124 22.380 -2.292 1.522 0.230 C05 G68 7 G68 C06 C7 C 0 1 Y N N -11.037 -29.865 23.410 -2.262 0.141 0.041 C06 G68 8 G68 C07 C8 C 0 1 Y N N -11.401 -29.046 24.473 -3.455 -0.564 -0.099 C07 G68 9 G68 C08 C9 C 0 1 Y N N -9.683 -30.435 23.345 -0.964 -0.575 -0.010 C08 G68 10 G68 C09 C10 C 0 1 Y N N -9.323 -31.343 22.337 -0.944 -1.956 -0.199 C09 G68 11 G68 C11 C11 C 0 1 Y N N -7.117 -31.415 23.290 1.435 -1.862 -0.099 C11 G68 12 G68 C12 C12 C 0 1 Y N N -7.553 -30.525 24.277 1.341 -0.495 0.086 C12 G68 13 G68 N13 N1 N 0 1 Y N N -8.816 -30.032 24.308 0.167 0.104 0.125 N13 G68 14 G68 C14 C13 C 0 1 N N N -6.690 -30.096 25.433 2.597 0.322 0.245 C14 G68 15 G68 C16 C14 C 0 1 N N N -6.001 -28.269 26.972 4.464 1.453 -0.966 C16 G68 16 G68 O17 O2 O 0 1 N N N -4.650 -28.546 26.705 5.387 0.647 -0.231 O17 G68 17 G68 C18 C15 C 0 1 N N N -4.416 -29.897 26.425 4.947 0.309 1.086 C18 G68 18 G68 C19 C16 C 0 1 N N N -5.205 -30.353 25.196 3.649 -0.498 0.998 C19 G68 19 G68 H26 H1 H 0 1 N N N -7.722 -32.539 21.566 0.322 -3.680 -0.386 H26 G68 20 G68 H30 H2 H 0 1 N N N -6.569 -27.996 24.904 3.322 -0.216 -1.713 H30 G68 21 G68 H29 H3 H 0 1 N N N -7.928 -28.410 26.004 2.427 1.322 -1.659 H29 G68 22 G68 H20 H4 H 0 1 N N N -12.205 -27.684 26.124 -6.198 -0.890 0.655 H20 G68 23 G68 H21 H5 H 0 1 N N N -14.515 -28.149 23.384 -5.628 2.010 0.176 H21 G68 24 G68 H22 H6 H 0 1 N N N -13.881 -29.710 21.569 -3.522 3.256 0.423 H22 G68 25 G68 H23 H7 H 0 1 N N N -11.677 -30.802 21.583 -1.369 2.072 0.338 H23 G68 26 G68 H24 H8 H 0 1 N N N -10.721 -28.870 25.294 -3.438 -1.635 -0.242 H24 G68 27 G68 H25 H9 H 0 1 N N N -10.038 -31.652 21.589 -1.866 -2.507 -0.310 H25 G68 28 G68 H27 H10 H 0 1 N N N -6.097 -31.770 23.278 2.401 -2.342 -0.130 H27 G68 29 G68 H28 H11 H 0 1 N N N -6.994 -30.675 26.317 2.373 1.231 0.804 H28 G68 30 G68 H32 H12 H 0 1 N N N -6.110 -27.200 27.206 4.881 1.681 -1.947 H32 G68 31 G68 H31 H13 H 0 1 N N N -6.328 -28.869 27.834 4.280 2.381 -0.424 H31 G68 32 G68 H33 H14 H 0 1 N N N -4.722 -30.501 27.292 5.713 -0.286 1.583 H33 G68 33 G68 H34 H15 H 0 1 N N N -3.342 -30.043 26.236 4.770 1.222 1.655 H34 G68 34 G68 H35 H16 H 0 1 N N N -5.039 -31.428 25.030 3.289 -0.719 2.003 H35 G68 35 G68 H36 H17 H 0 1 N N N -4.870 -29.789 24.313 3.835 -1.430 0.464 H36 G68 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 G68 C10 C09 DOUB Y N 1 G68 C10 C11 SING Y N 2 G68 C09 C08 SING Y N 3 G68 C04 C05 DOUB Y N 4 G68 C04 C03 SING Y N 5 G68 C05 C06 SING Y N 6 G68 C11 C12 DOUB Y N 7 G68 C08 C06 SING N N 8 G68 C08 N13 DOUB Y N 9 G68 C03 C02 DOUB Y N 10 G68 C06 C07 DOUB Y N 11 G68 C12 N13 SING Y N 12 G68 C12 C14 SING N N 13 G68 C02 C07 SING Y N 14 G68 C02 O01 SING N N 15 G68 C19 C14 SING N N 16 G68 C19 C18 SING N N 17 G68 C14 C15 SING N N 18 G68 C15 C16 SING N N 19 G68 C18 O17 SING N N 20 G68 O17 C16 SING N N 21 G68 C10 H26 SING N N 22 G68 C15 H30 SING N N 23 G68 C15 H29 SING N N 24 G68 O01 H20 SING N N 25 G68 C03 H21 SING N N 26 G68 C04 H22 SING N N 27 G68 C05 H23 SING N N 28 G68 C07 H24 SING N N 29 G68 C09 H25 SING N N 30 G68 C11 H27 SING N N 31 G68 C14 H28 SING N N 32 G68 C16 H32 SING N N 33 G68 C16 H31 SING N N 34 G68 C18 H33 SING N N 35 G68 C18 H34 SING N N 36 G68 C19 H35 SING N N 37 G68 C19 H36 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 G68 InChI InChI 1.03 "InChI=1S/C16H17NO2/c18-14-4-1-3-13(11-14)16-6-2-5-15(17-16)12-7-9-19-10-8-12/h1-6,11-12,18H,7-10H2" G68 InChIKey InChI 1.03 JWOOVEVAKYLUGG-UHFFFAOYSA-N G68 SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(c1)c2cccc(n2)C3CCOCC3" G68 SMILES CACTVS 3.385 "Oc1cccc(c1)c2cccc(n2)C3CCOCC3" G68 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)O)c2cccc(n2)C3CCOCC3" G68 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)O)c2cccc(n2)C3CCOCC3" # _pdbx_chem_comp_identifier.comp_id G68 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-[6-(oxan-4-yl)pyridin-2-yl]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 G68 "Create component" 2018-08-29 EBI G68 "Initial release" 2019-09-11 RCSB ##