data_69K # _chem_comp.id 69K _chem_comp.name "5-ethyl-4-fluoro-2-[(2-methylpyridin-3-yl)oxy]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 F N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-21 _chem_comp.pdbx_modified_date 2017-02-17 _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 247.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 69K _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 5I9M _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 69K CAG C1 C 0 1 N N N 10.584 10.996 -32.602 3.680 -0.928 1.870 CAG 69K 1 69K CAF C2 C 0 1 Y N N 11.352 9.708 -32.709 3.364 -0.155 0.616 CAF 69K 2 69K NAK N1 N 0 1 Y N N 11.508 8.878 -31.658 4.347 0.327 -0.118 NAK 69K 3 69K CAO C3 C 0 1 Y N N 12.194 7.724 -31.758 4.118 1.010 -1.223 CAO 69K 4 69K CAN C4 C 0 1 Y N N 12.785 7.316 -32.960 2.827 1.248 -1.656 CAN 69K 5 69K CAJ C5 C 0 1 Y N N 12.644 8.152 -34.080 1.764 0.760 -0.914 CAJ 69K 6 69K CAE C6 C 0 1 Y N N 11.922 9.351 -33.932 2.041 0.038 0.243 CAE 69K 7 69K OAD O1 O 0 1 N N N 11.736 10.235 -34.986 1.031 -0.460 1.003 OAD 69K 8 69K CAC C7 C 0 1 Y N N 12.386 9.825 -36.176 -0.241 -0.327 0.541 CAC 69K 9 69K CAI C8 C 0 1 Y N N 13.730 10.154 -36.334 -1.016 0.750 0.941 CAI 69K 10 69K CAM C9 C 0 1 Y N N 14.388 9.768 -37.503 -2.310 0.883 0.470 CAM 69K 11 69K FAQ F1 F 0 1 N N N 15.678 10.065 -37.663 -3.065 1.934 0.860 FAQ 69K 12 69K CAL C10 C 0 1 Y N N 13.701 9.085 -38.497 -2.833 -0.058 -0.401 CAL 69K 13 69K CAP C11 C 0 1 N N N 14.455 8.663 -39.747 -4.245 0.088 -0.908 CAP 69K 14 69K CAR C12 C 0 1 N N N 15.367 7.484 -39.535 -5.223 -0.404 0.161 CAR 69K 15 69K CAH C13 C 0 1 Y N N 12.353 8.736 -38.344 -2.063 -1.134 -0.803 CAH 69K 16 69K CAB C14 C 0 1 Y N N 11.671 9.117 -37.173 -0.765 -1.270 -0.338 CAB 69K 17 69K OAA O2 O 0 1 N N N 10.312 8.785 -36.991 -0.007 -2.328 -0.733 OAA 69K 18 69K H1 H1 H 0 1 N N N 10.206 11.114 -31.576 3.735 -0.243 2.716 H1 69K 19 69K H2 H2 H 0 1 N N N 11.246 11.839 -32.848 2.897 -1.665 2.050 H2 69K 20 69K H3 H3 H 0 1 N N N 9.738 10.978 -33.304 4.637 -1.437 1.752 H3 69K 21 69K H4 H4 H 0 1 N N N 12.291 7.095 -30.886 4.951 1.389 -1.797 H4 69K 22 69K H5 H5 H 0 1 N N N 13.332 6.387 -33.024 2.649 1.809 -2.562 H5 69K 23 69K H6 H6 H 0 1 N N N 13.079 7.881 -35.031 0.745 0.927 -1.230 H6 69K 24 69K H7 H7 H 0 1 N N N 14.255 10.699 -35.564 -0.610 1.485 1.621 H7 69K 25 69K H8 H8 H 0 1 N N N 15.062 9.514 -40.090 -4.445 1.136 -1.128 H8 69K 26 69K H9 H9 H 0 1 N N N 13.721 8.399 -40.523 -4.368 -0.504 -1.814 H9 69K 27 69K H10 H10 H 0 1 N N N 15.875 7.239 -40.479 -6.244 -0.299 -0.206 H10 69K 28 69K H11 H11 H 0 1 N N N 16.116 7.733 -38.769 -5.022 -1.453 0.381 H11 69K 29 69K H12 H12 H 0 1 N N N 14.776 6.618 -39.201 -5.099 0.188 1.067 H12 69K 30 69K H13 H13 H 0 1 N N N 11.842 8.180 -39.117 -2.473 -1.867 -1.482 H13 69K 31 69K H14 H14 H 0 1 N N N 10.014 9.117 -36.152 0.507 -2.166 -1.536 H14 69K 32 # 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 69K CAP CAR SING N N 1 69K CAP CAL SING N N 2 69K CAL CAH DOUB Y N 3 69K CAL CAM SING Y N 4 69K CAH CAB SING Y N 5 69K FAQ CAM SING N N 6 69K CAM CAI DOUB Y N 7 69K CAB OAA SING N N 8 69K CAB CAC DOUB Y N 9 69K CAI CAC SING Y N 10 69K CAC OAD SING N N 11 69K OAD CAE SING N N 12 69K CAJ CAE DOUB Y N 13 69K CAJ CAN SING Y N 14 69K CAE CAF SING Y N 15 69K CAN CAO DOUB Y N 16 69K CAF CAG SING N N 17 69K CAF NAK DOUB Y N 18 69K CAO NAK SING Y N 19 69K CAG H1 SING N N 20 69K CAG H2 SING N N 21 69K CAG H3 SING N N 22 69K CAO H4 SING N N 23 69K CAN H5 SING N N 24 69K CAJ H6 SING N N 25 69K CAI H7 SING N N 26 69K CAP H8 SING N N 27 69K CAP H9 SING N N 28 69K CAR H10 SING N N 29 69K CAR H11 SING N N 30 69K CAR H12 SING N N 31 69K CAH H13 SING N N 32 69K OAA H14 SING N N 33 # 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 69K SMILES ACDLabs 12.01 "Cc1ncccc1Oc2cc(F)c(cc2O)CC" 69K InChI InChI 1.03 "InChI=1S/C14H14FNO2/c1-3-10-7-12(17)14(8-11(10)15)18-13-5-4-6-16-9(13)2/h4-8,17H,3H2,1-2H3" 69K InChIKey InChI 1.03 VHXDJFGLVVJBNS-UHFFFAOYSA-N 69K SMILES_CANONICAL CACTVS 3.385 "CCc1cc(O)c(Oc2cccnc2C)cc1F" 69K SMILES CACTVS 3.385 "CCc1cc(O)c(Oc2cccnc2C)cc1F" 69K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCc1cc(c(cc1F)Oc2cccnc2C)O" 69K SMILES "OpenEye OEToolkits" 2.0.4 "CCc1cc(c(cc1F)Oc2cccnc2C)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 69K "SYSTEMATIC NAME" ACDLabs 12.01 "5-ethyl-4-fluoro-2-[(2-methylpyridin-3-yl)oxy]phenol" 69K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-ethyl-4-fluoranyl-2-(2-methylpyridin-3-yl)oxy-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 69K "Create component" 2016-02-21 EBI 69K "Initial release" 2017-02-22 RCSB #