data_JNO # _chem_comp.id JNO _chem_comp.name "2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-10 _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 365.432 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JNO _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 3CGO _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 JNO C01 C01 C 0 1 N N N 26.805 2.486 28.498 -8.710 1.643 -1.454 C01 JNO 1 JNO N02 N02 N 0 1 N N N 26.368 3.836 28.246 -8.100 0.854 -0.380 N02 JNO 2 JNO C03 C03 C 0 1 N N N 27.264 4.906 28.251 -6.819 0.448 -0.486 C03 JNO 3 JNO O04 O04 O 0 1 N N N 28.416 4.849 27.817 -6.171 0.737 -1.469 O04 JNO 4 JNO C05 C05 C 0 1 N N N 26.688 6.178 28.849 -6.193 -0.364 0.618 C05 JNO 5 JNO N06 N06 N 0 1 N N N 25.402 5.907 29.508 -4.802 -0.678 0.266 N06 JNO 6 JNO C07 C07 C 0 1 N N N 24.460 7.047 29.338 -4.232 -1.661 1.197 C07 JNO 7 JNO C08 C08 C 0 1 N N N 23.124 6.775 30.041 -2.839 -2.072 0.717 C08 JNO 8 JNO C09 C09 C 0 1 N N N 23.385 6.496 31.539 -1.943 -0.832 0.642 C09 JNO 9 JNO C10 C10 C 0 1 N N N 24.318 5.286 31.675 -2.583 0.195 -0.296 C10 JNO 10 JNO C11 C11 C 0 1 N N N 25.641 5.573 30.950 -3.984 0.540 0.214 C11 JNO 11 JNO N12 N12 N 0 1 N N N 22.123 6.246 32.213 -0.624 -1.211 0.128 N12 JNO 12 JNO C13 C13 C 0 1 Y N N 21.225 7.246 32.571 0.485 -0.444 0.437 C13 JNO 13 JNO N14 N14 N 0 1 Y N N 21.635 8.536 32.420 1.668 -0.802 -0.037 N14 JNO 14 JNO C15 C15 C 0 1 Y N N 20.752 9.541 32.769 2.757 -0.082 0.244 C15 JNO 15 JNO C16 C16 C 0 1 Y N N 19.460 9.276 33.263 2.627 1.059 1.049 C16 JNO 16 JNO C17 C17 C 0 1 Y N N 19.147 7.936 33.373 1.372 1.391 1.520 C17 JNO 17 JNO N18 N18 N 0 1 Y N N 19.993 6.920 33.036 0.335 0.632 1.196 N18 JNO 18 JNO C19 C19 C 0 1 Y N N 21.227 10.932 32.567 4.073 -0.480 -0.283 C19 JNO 19 JNO N20 N20 N 0 1 Y N N 22.453 11.345 32.050 5.250 0.232 -0.185 N20 JNO 20 JNO C21 C21 C 0 1 Y N N 23.578 10.609 31.575 5.553 1.433 0.381 C21 JNO 21 JNO C22 C22 C 0 1 Y N N 24.671 11.268 31.105 6.814 1.916 0.337 C22 JNO 22 JNO C23 C23 C 0 1 Y N N 24.665 12.734 31.103 7.829 1.183 -0.296 C23 JNO 23 JNO C24 C24 C 0 1 Y N N 23.594 13.455 31.557 7.537 -0.019 -0.866 C24 JNO 24 JNO C25 C25 C 0 1 Y N N 22.432 12.767 32.057 6.218 -0.507 -0.810 C25 JNO 25 JNO N26 N26 N 0 1 Y N N 21.317 13.235 32.532 5.663 -1.623 -1.272 N26 JNO 26 JNO C27 C27 C 0 1 Y N N 20.576 12.127 32.845 4.371 -1.640 -0.966 C27 JNO 27 JNO H01 H01 H 0 1 N N N 26.916 1.952 27.543 -8.150 2.569 -1.586 H01 JNO 28 JNO H01A H01A H 0 0 N N N 27.772 2.506 29.022 -8.690 1.071 -2.381 H01A JNO 29 JNO H01B H01B H 0 0 N N N 26.060 1.970 29.122 -9.742 1.877 -1.192 H01B JNO 30 JNO HN02 HN02 H 0 0 N N N 25.400 4.010 28.063 -8.619 0.623 0.406 HN02 JNO 31 JNO H05 H05 H 0 1 N N N 27.395 6.578 29.591 -6.212 0.208 1.546 H05 JNO 32 JNO H05A H05A H 0 0 N N N 26.525 6.907 28.041 -6.752 -1.290 0.750 H05A JNO 33 JNO H07 H07 H 0 1 N N N 24.913 7.951 29.772 -4.158 -1.219 2.191 H07 JNO 34 JNO H07A H07A H 0 0 N N N 24.267 7.182 28.264 -4.877 -2.539 1.237 H07A JNO 35 JNO H08 H08 H 0 1 N N N 22.469 7.653 29.939 -2.410 -2.790 1.416 H08 JNO 36 JNO H08A H08A H 0 0 N N N 22.636 5.902 29.582 -2.914 -2.526 -0.271 H08A JNO 37 JNO H09 H09 H 0 1 N N N 23.865 7.369 32.005 -1.836 -0.400 1.637 H09 JNO 38 JNO H10 H10 H 0 1 N N N 24.518 5.096 32.740 -1.971 1.097 -0.319 H10 JNO 39 JNO H10A H10A H 0 0 N N N 23.839 4.403 31.227 -2.654 -0.224 -1.300 H10A JNO 40 JNO H11 H11 H 0 1 N N N 26.282 4.681 31.009 -4.448 1.261 -0.460 H11 JNO 41 JNO H11A H11A H 0 0 N N N 26.127 6.433 31.434 -3.911 0.972 1.212 H11A JNO 42 JNO HN12 HN12 H 0 0 N N N 21.612 5.651 31.592 -0.530 -1.999 -0.430 HN12 JNO 43 JNO H16 H16 H 0 1 N N N 18.768 10.060 33.534 3.488 1.663 1.295 H16 JNO 44 JNO H17 H17 H 0 1 N N N 18.169 7.675 33.750 1.237 2.263 2.142 H17 JNO 45 JNO H21 H21 H 0 1 N N N 23.562 9.529 31.588 4.778 2.005 0.870 H21 JNO 46 JNO H22 H22 H 0 1 N N N 25.528 10.721 30.740 7.041 2.870 0.790 H22 JNO 47 JNO H23 H23 H 0 1 N N N 25.532 13.261 30.732 8.836 1.570 -0.332 H23 JNO 48 JNO H24 H24 H 0 1 N N N 23.620 14.535 31.540 8.310 -0.592 -1.357 H24 JNO 49 JNO H27 H27 H 0 1 N N N 19.583 12.177 33.267 3.673 -2.427 -1.211 H27 JNO 50 # 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 JNO C01 N02 SING N N 1 JNO N02 C03 SING N N 2 JNO C03 O04 DOUB N N 3 JNO C03 C05 SING N N 4 JNO C05 N06 SING N N 5 JNO N06 C07 SING N N 6 JNO N06 C11 SING N N 7 JNO C07 C08 SING N N 8 JNO C08 C09 SING N N 9 JNO C09 C10 SING N N 10 JNO C09 N12 SING N N 11 JNO C10 C11 SING N N 12 JNO N12 C13 SING N N 13 JNO C13 N14 DOUB Y N 14 JNO C13 N18 SING Y N 15 JNO N14 C15 SING Y N 16 JNO C15 C16 DOUB Y N 17 JNO C15 C19 SING Y N 18 JNO C16 C17 SING Y N 19 JNO C17 N18 DOUB Y N 20 JNO C19 N20 SING Y N 21 JNO C19 C27 DOUB Y N 22 JNO N20 C21 SING Y N 23 JNO N20 C25 SING Y N 24 JNO C21 C22 DOUB Y N 25 JNO C22 C23 SING Y N 26 JNO C23 C24 DOUB Y N 27 JNO C24 C25 SING Y N 28 JNO C25 N26 DOUB Y N 29 JNO N26 C27 SING Y N 30 JNO C01 H01 SING N N 31 JNO C01 H01A SING N N 32 JNO C01 H01B SING N N 33 JNO N02 HN02 SING N N 34 JNO C05 H05 SING N N 35 JNO C05 H05A SING N N 36 JNO C07 H07 SING N N 37 JNO C07 H07A SING N N 38 JNO C08 H08 SING N N 39 JNO C08 H08A SING N N 40 JNO C09 H09 SING N N 41 JNO C10 H10 SING N N 42 JNO C10 H10A SING N N 43 JNO C11 H11 SING N N 44 JNO C11 H11A SING N N 45 JNO N12 HN12 SING N N 46 JNO C16 H16 SING N N 47 JNO C17 H17 SING N N 48 JNO C21 H21 SING N N 49 JNO C22 H22 SING N N 50 JNO C23 H23 SING N N 51 JNO C24 H24 SING N N 52 JNO C27 H27 SING N N 53 # 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 JNO SMILES ACDLabs 10.04 "O=C(NC)CN4CCC(Nc3nc(c2cnc1ccccn12)ccn3)CC4" JNO SMILES_CANONICAL CACTVS 3.341 "CNC(=O)CN1CCC(CC1)Nc2nccc(n2)c3cnc4ccccn34" JNO SMILES CACTVS 3.341 "CNC(=O)CN1CCC(CC1)Nc2nccc(n2)c3cnc4ccccn34" JNO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNC(=O)CN1CCC(CC1)Nc2nccc(n2)c3cnc4n3cccc4" JNO SMILES "OpenEye OEToolkits" 1.5.0 "CNC(=O)CN1CCC(CC1)Nc2nccc(n2)c3cnc4n3cccc4" JNO InChI InChI 1.03 "InChI=1S/C19H23N7O/c1-20-18(27)13-25-10-6-14(7-11-25)23-19-21-8-5-15(24-19)16-12-22-17-4-2-3-9-26(16)17/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3,(H,20,27)(H,21,23,24)" JNO InChIKey InChI 1.03 AJLILYAPRHIFAS-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 JNO "SYSTEMATIC NAME" ACDLabs 10.04 "2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide" JNO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[(4-imidazo[3,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]-N-methyl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JNO "Create component" 2008-03-10 PDBJ JNO "Modify aromatic_flag" 2011-06-04 RCSB JNO "Modify descriptor" 2011-06-04 RCSB #