data_JNK # _chem_comp.id JNK _chem_comp.name "N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 F N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-METHOXY-CYCLOHEXANECARBOXYLIC ACID [2'-(4-FLUORO-PHENYLAMINO)-[4,4'] BIPYRIDINYL-2-YL]-AMIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-11-16 _chem_comp.pdbx_modified_date 2020-06-17 _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 420.479 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JNK _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2EXC _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 JNK C1 C1 C 0 1 Y N N 20.359 9.819 31.781 1.748 -0.345 0.468 C1 JNK 1 JNK C2 C2 C 0 1 Y N N 19.976 8.376 31.864 0.422 -1.006 0.378 C2 JNK 2 JNK C3 C3 C 0 1 Y N N 19.636 10.823 32.447 2.905 -1.005 0.056 C3 JNK 3 JNK C4 C4 C 0 1 Y N N 21.436 10.213 30.971 1.870 0.954 0.974 C4 JNK 4 JNK C5 C5 C 0 1 Y N N 20.903 7.394 31.531 -0.708 -0.292 -0.021 C5 JNK 5 JNK C6 C6 C 0 1 Y N N 18.677 7.966 32.218 0.273 -2.362 0.691 C6 JNK 6 JNK C7 C7 C 0 1 Y N N 20.023 12.158 32.298 4.125 -0.346 0.152 C7 JNK 7 JNK C8 C8 C 0 1 Y N N 21.761 11.542 30.862 3.118 1.535 1.042 C8 JNK 8 JNK C9 C9 C 0 1 Y N N 20.552 6.060 31.535 -1.929 -0.950 -0.092 C9 JNK 9 JNK C10 C10 C 0 1 Y N N 18.401 6.615 32.243 -0.975 -2.940 0.595 C10 JNK 10 JNK N11 N11 N 0 1 N N N 19.345 13.213 32.941 5.288 -0.988 -0.260 N11 JNK 11 JNK N12 N12 N 0 1 Y N N 21.065 12.452 31.515 4.193 0.884 0.638 N12 JNK 12 JNK N13 N13 N 0 1 N N N 21.533 5.081 31.299 -3.067 -0.251 -0.489 N13 JNK 13 JNK N14 N14 N 0 1 Y N N 19.333 5.729 31.926 -2.024 -2.234 0.219 N14 JNK 14 JNK C15 C15 C 0 1 Y N N 18.347 13.067 33.923 6.501 -0.291 -0.284 C15 JNK 15 JNK C16 C16 C 0 1 N N N 22.808 5.319 30.829 -4.274 -0.848 -0.447 C16 JNK 16 JNK C17 C17 C 0 1 Y N N 17.154 13.809 33.817 7.680 -0.936 0.064 C17 JNK 17 JNK C18 C18 C 0 1 Y N N 18.540 12.201 35.014 6.528 1.045 -0.661 C18 JNK 18 JNK C19 C19 C 0 1 N N N 23.845 4.221 30.752 -5.519 -0.055 -0.753 C19 JNK 19 JNK O20 O20 O 0 1 N N N 23.179 6.435 30.487 -4.359 -2.024 -0.162 O20 JNK 20 JNK C21 C21 C 0 1 Y N N 16.177 13.651 34.804 8.877 -0.247 0.040 C21 JNK 21 JNK C22 C22 C 0 1 Y N N 17.552 12.049 35.987 7.726 1.733 -0.678 C22 JNK 22 JNK C23 C23 C 0 1 N N N 23.420 2.963 31.527 -6.744 -0.964 -0.635 C23 JNK 23 JNK C24 C24 C 0 1 N N N 24.394 3.874 29.359 -5.644 1.102 0.240 C24 JNK 24 JNK C25 C25 C 0 1 Y N N 16.357 12.772 35.892 8.900 1.088 -0.330 C25 JNK 25 JNK C26 C26 C 0 1 N N N 24.663 2.083 31.792 -8.008 -0.159 -0.947 C26 JNK 26 JNK C27 C27 C 0 1 N N N 25.589 2.894 29.501 -6.908 1.906 -0.072 C27 JNK 27 JNK C28 C28 C 0 1 N N N 25.926 2.467 30.963 -8.133 0.998 0.046 C28 JNK 28 JNK O29 O29 O 0 1 N N N 26.715 3.467 31.660 -9.313 1.750 -0.245 O29 JNK 29 JNK C30 C30 C 0 1 N N N 28.134 3.199 31.677 -9.771 2.296 0.994 C30 JNK 30 JNK F31 F31 F 0 1 N N N 15.397 12.624 36.852 10.072 1.761 -0.352 F31 JNK 31 JNK H3 H3 H 0 1 N N N 18.790 10.566 33.067 2.853 -2.008 -0.340 H3 JNK 32 JNK H4 H4 H 0 1 N N N 22.008 9.471 30.434 0.996 1.495 1.307 H4 JNK 33 JNK H5 H5 H 0 1 N N N 21.910 7.680 31.266 -0.634 0.756 -0.271 H5 JNK 34 JNK H6 H6 H 0 1 N N N 17.915 8.691 32.464 1.125 -2.947 1.003 H6 JNK 35 JNK H8 H8 H 0 1 N N N 22.590 11.844 30.239 3.218 2.537 1.432 H8 JNK 36 JNK H10 H10 H 0 1 N N N 17.415 6.276 32.524 -1.096 -3.986 0.835 H10 JNK 37 JNK H11 H11 H 0 1 N N N 19.594 14.145 32.677 5.258 -1.919 -0.532 H11 JNK 38 JNK H13 H13 H 0 1 N N N 21.285 4.131 31.488 -2.990 0.666 -0.795 H13 JNK 39 JNK H17 H17 H 0 1 N N N 16.998 14.486 32.990 7.662 -1.977 0.353 H17 JNK 40 JNK H18 H18 H 0 1 N N N 19.463 11.647 35.100 5.612 1.549 -0.932 H18 JNK 41 JNK H19 H19 H 0 1 N N N 24.711 4.676 31.255 -5.457 0.341 -1.767 H19 JNK 42 JNK H21 H21 H 0 1 N N N 15.260 14.217 34.732 9.794 -0.748 0.310 H21 JNK 43 JNK H22 H22 H 0 1 N N N 17.709 11.373 36.814 7.747 2.773 -0.966 H22 JNK 44 JNK H231 1H23 H 0 0 N N N 22.686 2.396 30.936 -6.807 -1.360 0.378 H231 JNK 45 JNK H232 2H23 H 0 0 N N N 22.966 3.257 32.485 -6.655 -1.788 -1.343 H232 JNK 46 JNK H241 1H24 H 0 0 N N N 24.733 4.794 28.860 -5.707 0.705 1.253 H241 JNK 47 JNK H242 2H24 H 0 0 N N N 23.602 3.401 28.761 -4.771 1.749 0.156 H242 JNK 48 JNK H261 1H26 H 0 0 N N N 24.391 1.060 31.491 -8.881 -0.806 -0.863 H261 JNK 49 JNK H262 2H26 H 0 0 N N N 24.920 2.179 32.857 -7.945 0.237 -1.960 H262 JNK 50 JNK H271 1H27 H 0 0 N N N 26.473 3.428 29.123 -6.845 2.303 -1.085 H271 JNK 51 JNK H272 2H27 H 0 0 N N N 25.341 1.983 28.937 -6.997 2.731 0.636 H272 JNK 52 JNK H28 H28 H 0 1 N N N 26.539 1.558 30.868 -8.195 0.602 1.060 H28 JNK 53 JNK H301 1H30 H 0 0 N N N 28.321 2.248 32.198 -9.990 1.486 1.689 H301 JNK 54 JNK H302 2H30 H 0 0 N N N 28.655 4.014 32.202 -8.997 2.938 1.416 H302 JNK 55 JNK H303 3H30 H 0 0 N N N 28.507 3.131 30.644 -10.674 2.881 0.821 H303 JNK 56 # # 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 JNK C1 C2 SING Y N 1 JNK C1 C3 DOUB Y N 2 JNK C1 C4 SING Y N 3 JNK C2 C5 SING Y N 4 JNK C2 C6 DOUB Y N 5 JNK C3 C7 SING Y N 6 JNK C3 H3 SING N N 7 JNK C4 C8 DOUB Y N 8 JNK C4 H4 SING N N 9 JNK C5 C9 DOUB Y N 10 JNK C5 H5 SING N N 11 JNK C6 C10 SING Y N 12 JNK C6 H6 SING N N 13 JNK C7 N11 SING N N 14 JNK C7 N12 DOUB Y N 15 JNK C8 N12 SING Y N 16 JNK C8 H8 SING N N 17 JNK C9 N13 SING N N 18 JNK C9 N14 SING Y N 19 JNK C10 N14 DOUB Y N 20 JNK C10 H10 SING N N 21 JNK N11 C15 SING N N 22 JNK N11 H11 SING N N 23 JNK N13 C16 SING N N 24 JNK N13 H13 SING N N 25 JNK C15 C17 DOUB Y N 26 JNK C15 C18 SING Y N 27 JNK C16 C19 SING N N 28 JNK C16 O20 DOUB N N 29 JNK C17 C21 SING Y N 30 JNK C17 H17 SING N N 31 JNK C18 C22 DOUB Y N 32 JNK C18 H18 SING N N 33 JNK C19 C23 SING N N 34 JNK C19 C24 SING N N 35 JNK C19 H19 SING N N 36 JNK C21 C25 DOUB Y N 37 JNK C21 H21 SING N N 38 JNK C22 C25 SING Y N 39 JNK C22 H22 SING N N 40 JNK C23 C26 SING N N 41 JNK C23 H231 SING N N 42 JNK C23 H232 SING N N 43 JNK C24 C27 SING N N 44 JNK C24 H241 SING N N 45 JNK C24 H242 SING N N 46 JNK C25 F31 SING N N 47 JNK C26 C28 SING N N 48 JNK C26 H261 SING N N 49 JNK C26 H262 SING N N 50 JNK C27 C28 SING N N 51 JNK C27 H271 SING N N 52 JNK C27 H272 SING N N 53 JNK C28 O29 SING N N 54 JNK C28 H28 SING N N 55 JNK O29 C30 SING N N 56 JNK C30 H301 SING N N 57 JNK C30 H302 SING N N 58 JNK C30 H303 SING N N 59 # # 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 JNK SMILES ACDLabs 10.04 "O=C(Nc3nccc(c2ccnc(Nc1ccc(F)cc1)c2)c3)C4CCC(OC)CC4" JNK SMILES_CANONICAL CACTVS 3.341 "CO[C@H]1CC[C@@H](CC1)C(=O)Nc2cc(ccn2)c3ccnc(Nc4ccc(F)cc4)c3" JNK SMILES CACTVS 3.341 "CO[CH]1CC[CH](CC1)C(=O)Nc2cc(ccn2)c3ccnc(Nc4ccc(F)cc4)c3" JNK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC1CCC(CC1)C(=O)Nc2cc(ccn2)c3ccnc(c3)Nc4ccc(cc4)F" JNK SMILES "OpenEye OEToolkits" 1.5.0 "COC1CCC(CC1)C(=O)Nc2cc(ccn2)c3ccnc(c3)Nc4ccc(cc4)F" JNK InChI InChI 1.03 "InChI=1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)/t16-,21-" JNK InChIKey InChI 1.03 ACGBFWCBVIXTPZ-OQIWPSSASA-N # # 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 JNK "SYSTEMATIC NAME" ACDLabs 10.04 "trans-N-{2'-[(4-fluorophenyl)amino]-4,4'-bipyridin-2-yl}-4-methoxycyclohexanecarboxamide" JNK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-[2-[(4-fluorophenyl)amino]pyridin-4-yl]pyridin-2-yl]-4-methoxy-cyclohexane-1-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JNK "Create component" 2005-11-16 RCSB JNK "Modify aromatic_flag" 2011-06-04 RCSB JNK "Modify descriptor" 2011-06-04 RCSB JNK "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JNK _pdbx_chem_comp_synonyms.name "4-METHOXY-CYCLOHEXANECARBOXYLIC ACID [2'-(4-FLUORO-PHENYLAMINO)-[4,4'] BIPYRIDINYL-2-YL]-AMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##