data_2J6 # _chem_comp.id 2J6 _chem_comp.name "5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 F N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-25 _chem_comp.pdbx_modified_date 2013-12-27 _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 296.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2J6 _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 4NBL _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 2J6 C9 C9 C 0 1 Y N N 30.691 21.432 -5.821 -2.107 -1.016 0.214 C9 2J6 1 2J6 C2 C2 C 0 1 Y N N 28.913 26.684 -6.737 3.987 -0.831 0.098 C2 2J6 2 2J6 C10 C10 C 0 1 Y N N 31.070 20.799 -4.653 -2.770 -0.732 1.392 C10 2J6 3 2J6 C4 C4 C 0 1 Y N N 29.138 24.330 -6.362 1.618 -1.270 0.114 C4 2J6 4 2J6 N5 N5 N 0 1 Y N N 29.474 24.156 -7.648 1.861 -2.570 0.134 N5 2J6 5 2J6 C6 C6 C 0 1 Y N N 29.535 25.163 -8.499 3.091 -3.047 0.148 C6 2J6 6 2J6 C1 C1 C 0 1 Y N N 29.255 26.454 -8.059 4.185 -2.203 0.125 C1 2J6 7 2J6 C3 C3 C 0 1 Y N N 28.831 25.600 -5.855 2.677 -0.350 0.096 C3 2J6 8 2J6 N7 N7 N 0 1 N N N 29.049 23.255 -5.497 0.309 -0.813 0.111 N7 2J6 9 2J6 C8 C8 C 0 1 N N N 29.273 21.881 -5.955 -0.798 -1.763 0.247 C8 2J6 10 2J6 C11 C11 C 0 1 Y N N 32.366 20.345 -4.535 -3.971 -0.049 1.363 C11 2J6 11 2J6 C12 C12 C 0 1 Y N N 33.268 20.550 -5.560 -4.512 0.354 0.154 C12 2J6 12 2J6 C13 C13 C 0 1 Y N N 32.909 21.175 -6.753 -3.851 0.071 -1.028 C13 2J6 13 2J6 C14 C14 C 0 1 Y N N 31.594 21.629 -6.868 -2.649 -0.619 -1.000 C14 2J6 14 2J6 O15 O15 O 0 1 N N N 31.190 22.262 -8.004 -1.997 -0.897 -2.160 O15 2J6 15 2J6 F16 F16 F 0 1 N N N 34.512 20.088 -5.404 -5.686 1.022 0.128 F16 2J6 16 2J6 C17 C17 C 0 1 Y N N 28.493 25.778 -4.414 2.410 1.107 0.074 C17 2J6 17 2J6 N18 N18 N 0 1 Y N N 28.147 24.730 -3.659 1.533 1.618 0.929 N18 2J6 18 2J6 C19 C19 C 0 1 Y N N 27.848 24.889 -2.366 1.272 2.913 0.935 C19 2J6 19 2J6 C20 C20 C 0 1 Y N N 27.900 26.147 -1.794 1.927 3.740 0.034 C20 2J6 20 2J6 C21 C21 C 0 1 Y N N 28.265 27.216 -2.604 2.837 3.174 -0.845 C21 2J6 21 2J6 N22 N22 N 0 1 Y N N 28.558 27.007 -3.894 3.057 1.871 -0.796 N22 2J6 22 2J6 H1 H1 H 0 1 N N N 28.712 27.687 -6.391 4.826 -0.152 0.085 H1 2J6 23 2J6 H2 H2 H 0 1 N N N 30.364 20.662 -3.847 -2.350 -1.045 2.336 H2 2J6 24 2J6 H3 H3 H 0 1 N N N 29.801 24.987 -9.531 3.246 -4.115 0.169 H3 2J6 25 2J6 H4 H4 H 0 1 N N N 29.305 27.280 -8.752 5.186 -2.608 0.128 H4 2J6 26 2J6 H5 H5 H 0 1 N N N 29.715 23.422 -4.770 0.126 0.135 0.020 H5 2J6 27 2J6 H6 H6 H 0 1 N N N 28.986 21.816 -7.015 -0.707 -2.295 1.194 H6 2J6 28 2J6 H7 H7 H 0 1 N N N 28.637 21.208 -5.361 -0.767 -2.477 -0.576 H7 2J6 29 2J6 H8 H8 H 0 1 N N N 32.677 19.828 -3.639 -4.488 0.172 2.286 H8 2J6 30 2J6 H9 H9 H 0 1 N N N 33.620 21.303 -7.556 -4.273 0.384 -1.972 H9 2J6 31 2J6 H10 H10 H 0 1 N N N 30.275 22.506 -7.923 -1.371 -0.213 -2.433 H10 2J6 32 2J6 H11 H11 H 0 1 N N N 27.566 24.035 -1.768 0.557 3.323 1.633 H11 2J6 33 2J6 H12 H12 H 0 1 N N N 27.664 26.294 -0.750 1.732 4.802 0.018 H12 2J6 34 2J6 H13 H13 H 0 1 N N N 28.312 28.214 -2.194 3.364 3.790 -1.559 H13 2J6 35 # 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 2J6 C6 C1 DOUB Y N 1 2J6 C6 N5 SING Y N 2 2J6 C1 C2 SING Y N 3 2J6 O15 C14 SING N N 4 2J6 N5 C4 DOUB Y N 5 2J6 C14 C13 DOUB Y N 6 2J6 C14 C9 SING Y N 7 2J6 C13 C12 SING Y N 8 2J6 C2 C3 DOUB Y N 9 2J6 C4 C3 SING Y N 10 2J6 C4 N7 SING N N 11 2J6 C8 C9 SING N N 12 2J6 C8 N7 SING N N 13 2J6 C3 C17 SING N N 14 2J6 C9 C10 DOUB Y N 15 2J6 C12 F16 SING N N 16 2J6 C12 C11 DOUB Y N 17 2J6 C10 C11 SING Y N 18 2J6 C17 N22 DOUB Y N 19 2J6 C17 N18 SING Y N 20 2J6 N22 C21 SING Y N 21 2J6 N18 C19 DOUB Y N 22 2J6 C21 C20 DOUB Y N 23 2J6 C19 C20 SING Y N 24 2J6 C2 H1 SING N N 25 2J6 C10 H2 SING N N 26 2J6 C6 H3 SING N N 27 2J6 C1 H4 SING N N 28 2J6 N7 H5 SING N N 29 2J6 C8 H6 SING N N 30 2J6 C8 H7 SING N N 31 2J6 C11 H8 SING N N 32 2J6 C13 H9 SING N N 33 2J6 O15 H10 SING N N 34 2J6 C19 H11 SING N N 35 2J6 C20 H12 SING N N 36 2J6 C21 H13 SING N N 37 # 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 2J6 SMILES ACDLabs 12.01 "Fc1ccc(c(O)c1)CNc2ncccc2c3ncccn3" 2J6 InChI InChI 1.03 "InChI=1S/C16H13FN4O/c17-12-5-4-11(14(22)9-12)10-21-16-13(3-1-6-18-16)15-19-7-2-8-20-15/h1-9,22H,10H2,(H,18,21)" 2J6 InChIKey InChI 1.03 YTVDOVJPKJLMHL-UHFFFAOYSA-N 2J6 SMILES_CANONICAL CACTVS 3.385 "Oc1cc(F)ccc1CNc2ncccc2c3ncccn3" 2J6 SMILES CACTVS 3.385 "Oc1cc(F)ccc1CNc2ncccc2c3ncccn3" 2J6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(nc1)NCc2ccc(cc2O)F)c3ncccn3" 2J6 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(nc1)NCc2ccc(cc2O)F)c3ncccn3" # 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 2J6 "SYSTEMATIC NAME" ACDLabs 12.01 "5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol" 2J6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-fluoranyl-2-[[(3-pyrimidin-2-ylpyridin-2-yl)amino]methyl]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 2J6 "Create component" 2013-10-25 RCSB 2J6 "Initial release" 2014-01-01 RCSB #