data_HLK # _chem_comp.id HLK _chem_comp.name "~{N}4-[(4-fluorophenyl)methyl]-6-(trifluoromethyl)pyridine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 F4 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-13 _chem_comp.pdbx_modified_date 2019-11-15 _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 285.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HLK _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 6Q7V _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 HLK C10 C1 C 0 1 Y N N -33.970 -27.059 5.251 -3.717 -0.264 -1.195 C10 HLK 1 HLK C15 C2 C 0 1 Y N N -35.252 -25.033 5.232 -3.717 -0.250 1.200 C15 HLK 2 HLK C17 C3 C 0 1 N N N -31.591 -21.446 0.871 4.023 1.268 -0.002 C17 HLK 3 HLK C02 C4 C 0 1 Y N N -31.193 -24.920 2.082 2.418 -2.048 0.002 C02 HLK 4 HLK C04 C5 C 0 1 Y N N -31.641 -22.685 1.754 2.960 0.199 -0.001 C04 HLK 5 HLK C05 C6 C 0 1 Y N N -32.204 -22.593 3.015 1.631 0.563 -0.003 C05 HLK 6 HLK C06 C7 C 0 1 Y N N -32.258 -23.715 3.828 0.651 -0.432 0.003 C06 HLK 7 HLK C08 C8 C 0 1 N N N -32.911 -24.843 5.988 -1.714 -1.160 0.008 C08 HLK 8 HLK C09 C9 C 0 1 Y N N -34.070 -25.690 5.479 -3.088 -0.541 0.004 C09 HLK 9 HLK C11 C10 C 0 1 Y N N -35.074 -27.765 4.781 -4.975 0.308 -1.199 C11 HLK 10 HLK C12 C11 C 0 1 Y N N -36.264 -27.093 4.538 -5.605 0.604 -0.002 C12 HLK 11 HLK C14 C12 C 0 1 Y N N -36.337 -25.736 4.766 -4.973 0.327 1.198 C14 HLK 12 HLK C16 C13 C 0 1 Y N N -31.739 -24.906 3.349 1.060 -1.762 0.001 C16 HLK 13 HLK F13 F1 F 0 1 N N N -37.379 -27.730 4.076 -6.832 1.168 -0.006 F13 HLK 14 HLK F18 F2 F 0 1 N N N -32.626 -20.619 1.194 5.162 0.792 -0.659 F18 HLK 15 HLK F19 F3 F 0 1 N N N -31.695 -21.811 -0.439 3.543 2.403 -0.664 F19 HLK 16 HLK F20 F4 F 0 1 N N N -30.413 -20.795 1.087 4.350 1.601 1.317 F20 HLK 17 HLK N01 N1 N 0 1 N N N -30.656 -26.176 1.597 2.842 -3.372 -0.001 N01 HLK 18 HLK N03 N2 N 0 1 Y N N -31.157 -23.837 1.328 3.315 -1.072 0.002 N03 HLK 19 HLK N07 N3 N 0 1 N N N -32.837 -23.649 5.159 -0.701 -0.101 0.001 N07 HLK 20 HLK H101 H1 H 0 0 N N N -33.038 -27.572 5.438 -3.224 -0.491 -2.129 H101 HLK 21 HLK H151 H2 H 0 0 N N N -35.328 -23.969 5.403 -3.224 -0.467 2.136 H151 HLK 22 HLK H051 H3 H 0 0 N N N -32.600 -21.651 3.364 1.350 1.606 -0.005 H051 HLK 23 HLK H081 H4 H 0 0 N N N -31.971 -25.410 5.913 -1.593 -1.772 0.901 H081 HLK 24 HLK H082 H5 H 0 0 N N N -33.086 -24.561 7.037 -1.594 -1.783 -0.878 H082 HLK 25 HLK H111 H6 H 0 0 N N N -35.005 -28.829 4.607 -5.467 0.524 -2.136 H111 HLK 26 HLK H141 H7 H 0 0 N N N -37.264 -25.215 4.575 -5.463 0.557 2.132 H141 HLK 27 HLK H161 H8 H 0 0 N N N -31.761 -25.802 3.952 0.332 -2.559 -0.003 H161 HLK 28 HLK H011 H9 H 0 0 N N N -30.296 -26.050 0.673 2.190 -4.091 -0.004 H011 HLK 29 HLK H012 H10 H 0 0 N N N -29.921 -26.480 2.203 3.790 -3.578 0.001 H012 HLK 30 HLK H071 H11 H 0 0 N N N -32.303 -22.976 5.671 -0.973 0.830 -0.004 H071 HLK 31 # # 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 HLK F19 C17 SING N N 1 HLK C17 F20 SING N N 2 HLK C17 F18 SING N N 3 HLK C17 C04 SING N N 4 HLK N03 C04 DOUB Y N 5 HLK N03 C02 SING Y N 6 HLK N01 C02 SING N N 7 HLK C04 C05 SING Y N 8 HLK C02 C16 DOUB Y N 9 HLK C05 C06 DOUB Y N 10 HLK C16 C06 SING Y N 11 HLK C06 N07 SING N N 12 HLK F13 C12 SING N N 13 HLK C12 C14 DOUB Y N 14 HLK C12 C11 SING Y N 15 HLK C14 C15 SING Y N 16 HLK C11 C10 DOUB Y N 17 HLK N07 C08 SING N N 18 HLK C15 C09 DOUB Y N 19 HLK C10 C09 SING Y N 20 HLK C09 C08 SING N N 21 HLK C10 H101 SING N N 22 HLK C15 H151 SING N N 23 HLK C05 H051 SING N N 24 HLK C08 H081 SING N N 25 HLK C08 H082 SING N N 26 HLK C11 H111 SING N N 27 HLK C14 H141 SING N N 28 HLK C16 H161 SING N N 29 HLK N01 H011 SING N N 30 HLK N01 H012 SING N N 31 HLK N07 H071 SING N N 32 # # 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 HLK InChI InChI 1.03 "InChI=1S/C13H11F4N3/c14-9-3-1-8(2-4-9)7-19-10-5-11(13(15,16)17)20-12(18)6-10/h1-6H,7H2,(H3,18,19,20)" HLK InChIKey InChI 1.03 NVURBNAAKDVJHE-UHFFFAOYSA-N HLK SMILES_CANONICAL CACTVS 3.385 "Nc1cc(NCc2ccc(F)cc2)cc(n1)C(F)(F)F" HLK SMILES CACTVS 3.385 "Nc1cc(NCc2ccc(F)cc2)cc(n1)C(F)(F)F" HLK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CNc2cc(nc(c2)N)C(F)(F)F)F" HLK SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CNc2cc(nc(c2)N)C(F)(F)F)F" # _pdbx_chem_comp_identifier.comp_id HLK _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 "~{N}4-[(4-fluorophenyl)methyl]-6-(trifluoromethyl)pyridine-2,4-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HLK "Create component" 2018-12-13 EBI HLK "Initial release" 2019-11-20 RCSB ##