data_C0J # _chem_comp.id C0J _chem_comp.name "2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 F N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-06 _chem_comp.pdbx_modified_date 2018-09-07 _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 241.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C0J _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 6AWE _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 C0J C12 C1 C 0 1 Y N N -1.862 28.852 55.301 -2.892 -0.358 -0.022 C12 C0J 1 C0J C13 C2 C 0 1 N N N -0.891 29.858 55.959 -3.045 -1.774 -0.173 C13 C0J 2 C0J C11 C3 C 0 1 Y N N -9.261 31.165 57.071 4.795 1.053 -0.897 C11 C0J 3 C0J C10 C4 C 0 1 Y N N -9.418 31.341 58.368 5.757 0.655 0.011 C10 C0J 4 C0J C9 C5 C 0 1 Y N N -8.238 31.686 59.230 5.458 -0.353 0.914 C9 C0J 5 C0J C8 C6 C 0 1 Y N N -7.072 31.801 58.694 4.197 -0.927 0.868 C8 C0J 6 C0J C7 C7 C 0 1 Y N N -6.892 31.588 57.198 3.286 -0.477 -0.068 C7 C0J 7 C0J C4 C8 C 0 1 Y N N -3.179 29.062 55.165 -1.610 0.213 0.032 C4 C0J 8 C0J C5 C9 C 0 1 N N N -5.227 30.450 55.765 0.854 0.005 -0.003 C5 C0J 9 C0J C6 C10 C 0 1 N N N -5.495 31.713 56.589 1.912 -1.094 -0.127 C6 C0J 10 C0J C3 C11 C 0 1 Y N N -4.057 27.983 54.551 -1.474 1.586 0.179 C3 C0J 11 C0J C2 C12 C 0 1 Y N N -3.497 26.817 54.167 -2.596 2.388 0.271 C2 C0J 12 C0J C1 C13 C 0 1 Y N N -2.011 26.577 54.339 -3.862 1.831 0.219 C1 C0J 13 C0J N2 N1 N 0 1 N N N -0.147 30.590 56.435 -3.166 -2.897 -0.292 N2 C0J 14 C0J C C14 C 0 1 Y N N -1.274 27.531 54.879 -4.019 0.467 0.067 C C0J 15 C0J F F1 F 0 1 N N N 0.054 27.307 55.037 -5.257 -0.071 0.016 F C0J 16 C0J N N2 N 0 1 N N N -3.777 30.293 55.578 -0.481 -0.594 -0.060 N C0J 17 C0J N1 N3 N 0 1 Y N N -7.916 31.290 56.444 3.603 0.488 -0.908 N1 C0J 18 C0J H11 H1 H 0 1 N N N -10.117 30.928 56.457 5.019 1.839 -1.604 H11 C0J 19 C0J H10 H2 H 0 1 N N N -10.397 31.237 58.811 6.730 1.125 0.018 H10 C0J 20 C0J H9 H3 H 0 1 N N N -8.366 31.837 60.292 6.191 -0.685 1.635 H9 C0J 21 C0J H8 H4 H 0 1 N N N -6.219 32.049 59.309 3.930 -1.716 1.556 H8 C0J 22 C0J H5 H5 H 0 1 N N N -5.717 30.540 54.784 0.979 0.525 0.946 H5 C0J 23 C0J H4 H6 H 0 1 N N N -5.627 29.573 56.295 0.970 0.714 -0.823 H4 C0J 24 C0J H6 H7 H 0 1 N N N -4.745 31.804 57.389 1.787 -1.614 -1.076 H6 C0J 25 C0J H7 H8 H 0 1 N N N -5.448 32.600 55.940 1.797 -1.803 0.693 H7 C0J 26 C0J H2 H9 H 0 1 N N N -5.117 28.148 54.424 -0.491 2.030 0.221 H2 C0J 27 C0J H1 H10 H 0 1 N N N -4.115 26.046 53.732 -2.484 3.455 0.390 H1 C0J 28 C0J H H11 H 0 1 N N N -1.563 25.645 54.027 -4.732 2.467 0.292 H C0J 29 C0J H3 H12 H 0 1 N N N -3.358 30.523 56.457 -0.578 -1.554 -0.162 H3 C0J 30 # 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 C0J C2 C1 DOUB Y N 1 C0J C2 C3 SING Y N 2 C0J C1 C SING Y N 3 C0J C3 C4 DOUB Y N 4 C0J C F SING N N 5 C0J C C12 DOUB Y N 6 C0J C4 C12 SING Y N 7 C0J C4 N SING N N 8 C0J C12 C13 SING N N 9 C0J N C5 SING N N 10 C0J C5 C6 SING N N 11 C0J C13 N2 TRIP N N 12 C0J N1 C11 DOUB Y N 13 C0J N1 C7 SING Y N 14 C0J C6 C7 SING N N 15 C0J C11 C10 SING Y N 16 C0J C7 C8 DOUB Y N 17 C0J C10 C9 DOUB Y N 18 C0J C8 C9 SING Y N 19 C0J C11 H11 SING N N 20 C0J C10 H10 SING N N 21 C0J C9 H9 SING N N 22 C0J C8 H8 SING N N 23 C0J C5 H5 SING N N 24 C0J C5 H4 SING N N 25 C0J C6 H6 SING N N 26 C0J C6 H7 SING N N 27 C0J C3 H2 SING N N 28 C0J C2 H1 SING N N 29 C0J C1 H SING N N 30 C0J N H3 SING N N 31 # 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 C0J SMILES ACDLabs 12.01 "c2(C#N)c(NCCc1ccccn1)cccc2F" C0J InChI InChI 1.03 "InChI=1S/C14H12FN3/c15-13-5-3-6-14(12(13)10-16)18-9-7-11-4-1-2-8-17-11/h1-6,8,18H,7,9H2" C0J InChIKey InChI 1.03 YVRWCTBZWMJROU-UHFFFAOYSA-N C0J SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(NCCc2ccccn2)c1C#N" C0J SMILES CACTVS 3.385 "Fc1cccc(NCCc2ccccn2)c1C#N" C0J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)CCNc2cccc(c2C#N)F" C0J SMILES "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)CCNc2cccc(c2C#N)F" # 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 C0J "SYSTEMATIC NAME" ACDLabs 12.01 "2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile" C0J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-fluoranyl-6-(2-pyridin-2-ylethylamino)benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C0J "Create component" 2017-09-06 RCSB C0J "Initial release" 2018-09-12 RCSB #