data_JNF # _chem_comp.id JNF _chem_comp.name "N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-06 _chem_comp.pdbx_modified_date 2011-06-04 _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 307.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JNF _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 3CGF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 JNF C01 C01 C 0 1 N N N 23.398 14.412 31.435 -2.323 2.055 0.124 C01 JNF 1 JNF N02 N02 N 0 1 N N N 23.460 12.940 31.458 -2.379 0.595 0.031 N02 JNF 2 JNF C03 C03 C 0 1 Y N N 22.203 12.342 31.920 -1.208 -0.140 -0.039 C03 JNF 3 JNF N04 N04 N 0 1 Y N N 22.020 10.945 31.939 -0.047 0.495 -0.019 N04 JNF 4 JNF C05 C05 C 0 1 Y N N 20.810 10.441 32.423 1.099 -0.186 -0.084 C05 JNF 5 JNF C06 C06 C 0 1 Y N N 20.637 8.973 32.402 2.392 0.520 -0.062 C06 JNF 6 JNF N07 N07 N 0 1 Y N N 21.554 8.026 31.958 3.643 -0.054 0.010 N07 JNF 7 JNF C08 C08 C 0 1 Y N N 20.947 6.750 32.140 4.553 0.969 0.003 C08 JNF 8 JNF C09 C09 C 0 1 Y N N 21.712 5.594 31.742 5.928 0.676 0.069 C09 JNF 9 JNF C10 C10 C 0 1 Y N N 22.968 5.759 31.218 6.332 -0.623 0.137 C10 JNF 10 JNF C11 C11 C 0 1 Y N N 23.568 7.092 31.040 5.374 -1.648 0.142 C11 JNF 11 JNF C12 C12 C 0 1 Y N N 22.854 8.182 31.413 4.058 -1.349 0.078 C12 JNF 12 JNF N13 N13 N 0 1 Y N N 19.750 6.843 32.651 3.892 2.120 -0.069 N13 JNF 13 JNF C14 C14 C 0 1 Y N N 19.546 8.198 32.821 2.586 1.884 -0.115 C14 JNF 14 JNF C15 C15 C 0 1 Y N N 19.779 11.250 32.893 1.053 -1.585 -0.174 C15 JNF 15 JNF C16 C16 C 0 1 Y N N 20.037 12.623 32.849 -0.182 -2.202 -0.191 C16 JNF 16 JNF N17 N17 N 0 1 Y N N 21.206 13.187 32.376 -1.279 -1.461 -0.118 N17 JNF 17 JNF C18 C18 C 0 1 N N N 24.081 12.355 30.226 -3.675 -0.089 0.010 C18 JNF 18 JNF C19 C19 C 0 1 N N N 23.153 12.186 28.994 -4.485 0.390 -1.196 C19 JNF 19 JNF C20 C20 C 0 1 N N N 23.910 11.585 27.790 -5.838 -0.324 -1.217 C20 JNF 20 JNF C21 C21 C 0 1 N N N 24.521 10.209 28.120 -6.603 -0.006 0.070 C21 JNF 21 JNF C22 C22 C 0 1 N N N 25.419 10.260 29.364 -5.792 -0.485 1.276 C22 JNF 22 JNF C23 C23 C 0 1 N N N 24.743 10.979 30.565 -4.439 0.229 1.297 C23 JNF 23 JNF H01 H01 H 0 1 N N N 23.383 14.795 32.466 -2.328 2.484 -0.878 H01 JNF 24 JNF H01A H01A H 0 0 N N N 24.280 14.808 30.910 -3.188 2.418 0.679 H01A JNF 25 JNF H01B H01B H 0 0 N N N 22.485 14.732 30.912 -1.410 2.352 0.641 H01B JNF 26 JNF H09 H09 H 0 1 N N N 21.297 4.603 31.856 6.656 1.474 0.064 H09 JNF 27 JNF H10 H10 H 0 1 N N N 23.534 4.886 30.927 7.384 -0.862 0.187 H10 JNF 28 JNF H11 H11 H 0 1 N N N 24.557 7.199 30.621 5.690 -2.680 0.196 H11 JNF 29 JNF H12 H12 H 0 1 N N N 23.275 9.170 31.295 3.328 -2.145 0.082 H12 JNF 30 JNF H14 H14 H 0 1 N N N 18.640 8.617 33.234 1.810 2.632 -0.181 H14 JNF 31 JNF H15 H15 H 0 1 N N N 18.849 10.846 33.264 1.962 -2.166 -0.228 H15 JNF 32 JNF H16 H16 H 0 1 N N N 19.268 13.290 33.210 -0.253 -3.277 -0.259 H16 JNF 33 JNF H18 H18 H 0 1 N N N 24.822 13.107 29.918 -3.517 -1.165 -0.062 H18 JNF 34 JNF H19 H19 H 0 1 N N N 22.326 11.513 29.264 -4.643 1.466 -1.123 H19 JNF 35 JNF H19A H19A H 0 0 N N N 22.779 13.179 28.705 -3.941 0.164 -2.112 H19A JNF 36 JNF H20 H20 H 0 1 N N N 23.204 11.465 26.955 -6.416 0.018 -2.076 H20 JNF 37 JNF H20A H20A H 0 0 N N N 24.731 12.269 27.528 -5.681 -1.400 -1.289 H20A JNF 38 JNF H21 H21 H 0 1 N N N 23.703 9.497 28.306 -6.760 1.070 0.143 H21 JNF 39 JNF H21A H21A H 0 0 N N N 25.140 9.898 27.266 -7.567 -0.515 0.055 H21A JNF 40 JNF H22 H22 H 0 1 N N N 25.654 9.228 29.665 -6.336 -0.259 2.193 H22 JNF 41 JNF H22A H22A H 0 0 N N N 26.322 10.830 29.100 -5.634 -1.561 1.204 H22A JNF 42 JNF H23 H23 H 0 1 N N N 25.518 11.160 31.325 -3.861 -0.113 2.156 H23 JNF 43 JNF H23A H23A H 0 0 N N N 23.931 10.319 30.904 -4.597 1.305 1.370 H23A JNF 44 # 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 JNF C01 N02 SING N N 1 JNF N02 C03 SING N N 2 JNF N02 C18 SING N N 3 JNF C03 N04 DOUB Y N 4 JNF C03 N17 SING Y N 5 JNF N04 C05 SING Y N 6 JNF C05 C06 SING Y N 7 JNF C05 C15 DOUB Y N 8 JNF C06 N07 SING Y N 9 JNF C06 C14 DOUB Y N 10 JNF N07 C08 SING Y N 11 JNF N07 C12 SING Y N 12 JNF C08 C09 SING Y N 13 JNF C08 N13 DOUB Y N 14 JNF C09 C10 DOUB Y N 15 JNF C10 C11 SING Y N 16 JNF C11 C12 DOUB Y N 17 JNF N13 C14 SING Y N 18 JNF C15 C16 SING Y N 19 JNF C16 N17 DOUB Y N 20 JNF C18 C19 SING N N 21 JNF C18 C23 SING N N 22 JNF C19 C20 SING N N 23 JNF C20 C21 SING N N 24 JNF C21 C22 SING N N 25 JNF C22 C23 SING N N 26 JNF C01 H01 SING N N 27 JNF C01 H01A SING N N 28 JNF C01 H01B SING N N 29 JNF C09 H09 SING N N 30 JNF C10 H10 SING N N 31 JNF C11 H11 SING N N 32 JNF C12 H12 SING N N 33 JNF C14 H14 SING N N 34 JNF C15 H15 SING N N 35 JNF C16 H16 SING N N 36 JNF C18 H18 SING N N 37 JNF C19 H19 SING N N 38 JNF C19 H19A SING N N 39 JNF C20 H20 SING N N 40 JNF C20 H20A SING N N 41 JNF C21 H21 SING N N 42 JNF C21 H21A SING N N 43 JNF C22 H22 SING N N 44 JNF C22 H22A SING N N 45 JNF C23 H23 SING N N 46 JNF C23 H23A SING N N 47 # 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 JNF SMILES ACDLabs 10.04 "n1ccc(nc1N(C2CCCCC2)C)c3cnc4ccccn34" JNF SMILES_CANONICAL CACTVS 3.341 "CN(C1CCCCC1)c2nccc(n2)c3cnc4ccccn34" JNF SMILES CACTVS 3.341 "CN(C1CCCCC1)c2nccc(n2)c3cnc4ccccn34" JNF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N@@](c1nccc(n1)c2cnc3n2cccc3)C4CCCCC4" JNF SMILES "OpenEye OEToolkits" 1.5.0 "CN(c1nccc(n1)c2cnc3n2cccc3)C4CCCCC4" JNF InChI InChI 1.03 "InChI=1S/C18H21N5/c1-22(14-7-3-2-4-8-14)18-19-11-10-15(21-18)16-13-20-17-9-5-6-12-23(16)17/h5-6,9-14H,2-4,7-8H2,1H3" JNF InChIKey InChI 1.03 HYNNWLVWJXWXFO-UHFFFAOYSA-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 JNF "SYSTEMATIC NAME" ACDLabs 10.04 "N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine" JNF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-cyclohexyl-4-imidazo[3,2-a]pyridin-3-yl-N-methyl-pyrimidin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JNF "Create component" 2008-03-06 PDBJ JNF "Modify aromatic_flag" 2011-06-04 RCSB JNF "Modify descriptor" 2011-06-04 RCSB #