data_507 # _chem_comp.id 507 _chem_comp.name "1-{3-[6-(tetrahydro-2H-pyran-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl}ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-10 _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 336.388 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 507 _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 3OOM _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 507 CAA CAA C 0 1 N N N 8.268 22.390 16.918 5.921 2.641 0.086 CAA 507 1 507 OAB OAB O 0 1 N N N 7.315 21.968 19.077 6.005 0.286 -0.047 OAB 507 2 507 CAC CAC C 0 1 Y N N 5.659 25.769 19.653 1.645 2.121 0.178 CAC 507 3 507 CAD CAD C 0 1 Y N N 6.209 24.509 19.469 3.018 2.257 0.147 CAD 507 4 507 CAE CAE C 0 1 Y N N 5.808 26.737 18.662 1.067 0.868 0.125 CAE 507 5 507 CAF CAF C 0 1 Y N N 5.787 27.912 12.550 -2.596 -3.014 0.018 CAF 507 6 507 CAG CAG C 0 1 Y N N 6.278 28.954 13.316 -1.508 -3.827 -0.058 CAG 507 7 507 CAH CAH C 0 1 Y N N 7.026 28.744 16.780 1.905 -2.822 -0.102 CAH 507 8 507 CAI CAI C 0 1 Y N N 7.033 25.179 17.309 3.256 -0.146 0.007 CAI 507 9 507 CAJ CAJ C 0 1 N N N 4.487 21.949 12.158 -4.467 2.801 0.930 CAJ 507 10 507 CAK CAK C 0 1 N N N 6.442 22.322 13.527 -3.165 2.760 -1.083 CAK 507 11 507 CAL CAL C 0 1 N N N 4.140 23.420 12.375 -4.611 1.277 0.926 CAL 507 12 507 CAM CAM C 0 1 N N N 6.388 23.854 13.469 -3.256 1.235 -1.168 CAM 507 13 507 NAN NAN N 0 1 Y N N 6.969 29.476 15.654 0.994 -3.789 -0.129 NAN 507 14 507 NAO NAO N 0 1 Y N N 5.817 26.518 14.469 -1.231 -1.085 0.086 NAO 507 15 507 NAP NAP N 0 1 N N N 5.057 25.695 12.411 -3.550 -0.795 0.169 NAP 507 16 507 OAQ OAQ O 0 1 N N N 5.907 21.733 12.330 -4.320 3.269 -0.412 OAQ 507 17 507 CAR CAR C 0 1 N N N 7.481 22.784 18.162 5.299 1.270 0.028 CAR 507 18 507 CAS CAS C 0 1 Y N N 6.894 24.205 18.299 3.835 1.124 0.062 CAS 507 19 507 CAT CAT C 0 1 Y N N 6.487 26.452 17.481 1.869 -0.273 0.039 CAT 507 20 507 CAU CAU C 0 1 Y N N 5.575 26.677 13.160 -2.430 -1.618 0.091 CAU 507 21 507 CAV CAV C 0 1 Y N N 6.606 27.496 16.539 1.248 -1.613 -0.016 CAV 507 22 507 CAW CAW C 0 1 Y N N 6.506 28.709 14.663 -0.221 -3.256 -0.064 CAW 507 23 507 CAX CAX C 0 1 N N N 5.422 24.273 12.361 -3.386 0.659 0.245 CAX 507 24 507 NAY NAY N 0 1 Y N N 6.259 27.426 15.179 -0.093 -1.894 0.008 NAY 507 25 507 HAA HAA H 0 1 N N N 8.608 21.348 17.013 7.007 2.549 0.050 HAA 507 26 507 HAAA HAAA H 0 0 N N N 7.624 22.486 16.031 5.578 3.232 -0.763 HAAA 507 27 507 HAAB HAAB H 0 0 N N N 9.140 23.052 16.811 5.629 3.134 1.013 HAAB 507 28 507 HAC HAC H 0 1 N N N 5.118 25.998 20.559 1.020 2.999 0.249 HAC 507 29 507 HAD HAD H 0 1 N N N 6.104 23.760 20.240 3.464 3.240 0.190 HAD 507 30 507 HAE HAE H 0 1 N N N 5.391 27.722 18.812 -0.008 0.769 0.150 HAE 507 31 507 HAF HAF H 0 1 N N N 5.572 28.053 11.501 -3.589 -3.440 0.019 HAF 507 32 507 HAG HAG H 0 1 N N N 6.477 29.923 12.882 -1.630 -4.898 -0.114 HAG 507 33 507 HAH HAH H 0 1 N N N 7.362 29.109 17.739 2.975 -2.959 -0.140 HAH 507 34 507 HAI HAI H 0 1 N N N 7.568 24.945 16.401 3.881 -1.024 -0.059 HAI 507 35 507 HAJ HAJ H 0 1 N N N 3.938 21.337 12.889 -5.356 3.249 1.375 HAJ 507 36 507 HAJA HAJA H 0 0 N N N 4.199 21.657 11.137 -3.589 3.082 1.512 HAJA 507 37 507 HAK HAK H 0 1 N N N 7.490 22.008 13.640 -2.269 3.040 -0.528 HAK 507 38 507 HAKA HAKA H 0 0 N N N 5.849 21.978 14.388 -3.115 3.178 -2.089 HAKA 507 39 507 HAL HAL H 0 1 N N N 3.470 23.758 11.570 -4.680 0.915 1.951 HAL 507 40 507 HALA HALA H 0 0 N N N 3.638 23.535 13.347 -5.512 0.998 0.379 HALA 507 41 507 HAM HAM H 0 1 N N N 6.038 24.249 14.434 -4.129 0.954 -1.758 HAM 507 42 507 HAMA HAMA H 0 0 N N N 7.391 24.252 13.256 -2.356 0.841 -1.640 HAMA 507 43 507 HNAP HNAP H 0 0 N N N 4.096 25.677 12.687 -4.438 -1.184 0.172 HNAP 507 44 507 HAX HAX H 0 1 N N N 5.970 24.102 11.423 -2.491 0.896 0.819 HAX 507 45 # 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 507 CAA CAR SING N N 1 507 OAB CAR DOUB N N 2 507 CAC CAD DOUB Y N 3 507 CAC CAE SING Y N 4 507 CAD CAS SING Y N 5 507 CAE CAT DOUB Y N 6 507 CAF CAG DOUB Y N 7 507 CAF CAU SING Y N 8 507 CAG CAW SING Y N 9 507 CAH NAN SING Y N 10 507 CAH CAV DOUB Y N 11 507 CAI CAS DOUB Y N 12 507 CAI CAT SING Y N 13 507 CAJ CAL SING N N 14 507 CAJ OAQ SING N N 15 507 CAK CAM SING N N 16 507 CAK OAQ SING N N 17 507 CAL CAX SING N N 18 507 CAM CAX SING N N 19 507 NAN CAW DOUB Y N 20 507 NAO CAU DOUB Y N 21 507 NAO NAY SING Y N 22 507 NAP CAU SING N N 23 507 NAP CAX SING N N 24 507 CAR CAS SING N N 25 507 CAT CAV SING Y N 26 507 CAV NAY SING Y N 27 507 CAW NAY SING Y N 28 507 CAA HAA SING N N 29 507 CAA HAAA SING N N 30 507 CAA HAAB SING N N 31 507 CAC HAC SING N N 32 507 CAD HAD SING N N 33 507 CAE HAE SING N N 34 507 CAF HAF SING N N 35 507 CAG HAG SING N N 36 507 CAH HAH SING N N 37 507 CAI HAI SING N N 38 507 CAJ HAJ SING N N 39 507 CAJ HAJA SING N N 40 507 CAK HAK SING N N 41 507 CAK HAKA SING N N 42 507 CAL HAL SING N N 43 507 CAL HALA SING N N 44 507 CAM HAM SING N N 45 507 CAM HAMA SING N N 46 507 NAP HNAP SING N N 47 507 CAX HAX SING N N 48 # 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 507 SMILES ACDLabs 12.01 "O=C(c1cccc(c1)c2cnc3ccc(nn23)NC4CCOCC4)C" 507 SMILES_CANONICAL CACTVS 3.370 "CC(=O)c1cccc(c1)c2cnc3ccc(NC4CCOCC4)nn23" 507 SMILES CACTVS 3.370 "CC(=O)c1cccc(c1)c2cnc3ccc(NC4CCOCC4)nn23" 507 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)c1cccc(c1)c2cnc3n2nc(cc3)NC4CCOCC4" 507 SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)c1cccc(c1)c2cnc3n2nc(cc3)NC4CCOCC4" 507 InChI InChI 1.03 "InChI=1S/C19H20N4O2/c1-13(24)14-3-2-4-15(11-14)17-12-20-19-6-5-18(22-23(17)19)21-16-7-9-25-10-8-16/h2-6,11-12,16H,7-10H2,1H3,(H,21,22)" 507 InChIKey InChI 1.03 DTUZIVBPPQTBFT-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 507 "SYSTEMATIC NAME" ACDLabs 12.01 "1-{3-[6-(tetrahydro-2H-pyran-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl}ethanone" 507 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[3-[6-(oxan-4-ylamino)imidazo[2,1-f]pyridazin-3-yl]phenyl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 507 "Create component" 2010-09-10 PDBJ 507 "Modify aromatic_flag" 2011-06-04 RCSB 507 "Modify descriptor" 2011-06-04 RCSB #