data_IBD # _chem_comp.id IBD _chem_comp.name "2-amino-4-{2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 Cl2 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-31 _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 482.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IBD _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 3OMU _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 IBD N1 N1 N 0 1 Y N N 0.029 -0.786 12.916 -1.793 2.793 1.341 N1 IBD 1 IBD C2 C2 C 0 1 Y N N -0.668 -1.181 13.996 -2.968 2.749 1.954 C2 IBD 2 IBD N3 N3 N 0 1 Y N N -1.104 -0.287 14.909 -3.783 1.716 1.835 N3 IBD 3 IBD C4 C4 C 0 1 Y N N -0.842 1.019 14.776 -3.454 0.661 1.084 C4 IBD 4 IBD C5 C5 C 0 1 Y N N -0.107 1.477 13.650 -2.221 0.655 0.413 C5 IBD 5 IBD C6 C6 C 0 1 Y N N 0.333 0.511 12.703 -1.380 1.793 0.576 C6 IBD 6 IBD CAA CAA C 0 1 N N N -1.600 7.158 17.613 -5.354 -5.568 -1.263 CAA IBD 7 IBD CAB CAB C 0 1 N N N 4.839 5.501 8.943 4.543 -3.390 2.780 CAB IBD 8 IBD CAC CAC C 0 1 N N N 7.297 6.599 11.864 7.212 -1.958 1.006 CAC IBD 9 IBD NAD NAD N 0 1 N N N -0.950 -2.460 14.177 -3.353 3.818 2.743 NAD IBD 10 IBD OAE OAE O 0 1 N N N 0.472 5.663 14.473 -2.052 -3.015 -1.668 OAE IBD 11 IBD CLAF CLAF CL 0 0 N N N 3.124 2.125 7.653 3.938 2.068 -2.167 CLAF IBD 12 IBD CLAG CLAG CL 0 0 N N N -1.048 -0.136 10.063 -0.799 4.343 -0.928 CLAG IBD 13 IBD CAH CAH C 0 1 Y N N 1.119 1.029 9.087 1.522 3.056 -1.454 CAH IBD 14 IBD CAI CAI C 0 1 Y N N 2.295 1.540 11.564 0.818 0.783 -0.020 CAI IBD 15 IBD CAJ CAJ C 0 1 Y N N 0.059 2.824 13.684 -2.017 -0.512 -0.330 CAJ IBD 16 IBD CAK CAK C 0 1 N N N -1.363 6.942 16.119 -4.053 -4.820 -1.562 CAK IBD 17 IBD CAL CAL C 0 1 N N N 6.033 5.344 9.886 4.576 -1.937 2.304 CAL IBD 18 IBD CAM CAM C 0 1 N N N 6.034 5.836 12.294 5.966 -2.658 0.458 CAM IBD 19 IBD CAN CAN C 0 1 N N N 4.742 2.674 11.655 2.483 -1.335 0.175 CAN IBD 20 IBD CAO CAO C 0 1 N N N 5.998 3.534 11.519 3.578 -2.403 0.148 CAO IBD 21 IBD NAR NAR N 0 1 N N N -1.345 5.500 15.822 -4.057 -3.533 -0.862 NAR IBD 22 IBD OAS OAS O 0 1 N N N 4.132 2.548 10.355 2.909 -0.198 -0.578 OAS IBD 23 IBD SAT SAT S 0 1 Y N N -1.274 2.361 15.758 -4.316 -0.832 0.741 SAT IBD 24 IBD CAU CAU C 0 1 N N N -0.420 4.988 14.998 -3.005 -2.699 -0.980 CAU IBD 25 IBD CAW CAW C 0 1 Y N N 2.344 1.666 9.135 2.397 1.988 -1.372 CAW IBD 26 IBD CAX CAX C 0 1 Y N N 0.478 0.649 10.267 0.295 2.999 -0.823 CAX IBD 27 IBD CAY CAY C 0 1 Y N N 2.929 1.925 10.369 2.046 0.850 -0.655 CAY IBD 28 IBD CAZ CAZ C 0 1 Y N N -0.485 3.465 14.750 -3.009 -1.410 -0.279 CAZ IBD 29 IBD CBA CBA C 0 1 Y N N 1.047 0.885 11.532 -0.065 1.859 -0.101 CBA IBD 30 IBD NBE NBE N 0 1 N N N 5.584 4.920 11.222 4.768 -1.902 0.848 NBE IBD 31 IBD HAA HAA H 0 1 N N N -1.613 8.236 17.831 -5.437 -5.738 -0.189 HAA IBD 32 IBD HAAA HAAA H 0 0 N N N -2.565 6.715 17.899 -6.202 -4.972 -1.602 HAAA IBD 33 IBD HAAB HAAB H 0 0 N N N -0.792 6.678 18.185 -5.351 -6.525 -1.784 HAAB IBD 34 IBD HAB HAB H 0 1 N N N 5.194 5.818 7.951 3.792 -3.941 2.215 HAB IBD 35 IBD HABA HABA H 0 0 N N N 4.313 4.539 8.854 5.521 -3.846 2.624 HABA IBD 36 IBD HABB HABB H 0 0 N N N 4.151 6.259 9.346 4.294 -3.420 3.841 HABB IBD 37 IBD HAC HAC H 0 1 N N N 7.613 7.272 12.674 7.270 -0.949 0.599 HAC IBD 38 IBD HACA HACA H 0 0 N N N 8.103 5.882 11.648 7.152 -1.909 2.093 HACA IBD 39 IBD HACB HACB H 0 0 N N N 7.079 7.189 10.961 8.100 -2.519 0.716 HACB IBD 40 IBD HNAD HNAD H 0 0 N N N -0.573 -2.995 13.421 -2.766 4.584 2.841 HNAD IBD 41 IBD HNAA HNAA H 0 0 N N N -0.549 -2.771 15.038 -4.209 3.802 3.198 HNAA IBD 42 IBD HAH HAH H 0 1 N N N 0.656 0.824 8.133 1.802 3.940 -2.008 HAH IBD 43 IBD HAI HAI H 0 1 N N N 2.767 1.748 12.513 0.545 -0.101 0.537 HAI IBD 44 IBD HAJ HAJ H 0 1 N N N 0.592 3.354 12.909 -1.119 -0.678 -0.906 HAJ IBD 45 IBD HAK HAK H 0 1 N N N -2.171 7.422 15.548 -3.206 -5.416 -1.223 HAK IBD 46 IBD HAKA HAKA H 0 0 N N N -0.397 7.385 15.835 -3.971 -4.650 -2.636 HAKA IBD 47 IBD HAL HAL H 0 1 N N N 6.717 4.585 9.478 3.634 -1.450 2.558 HAL IBD 48 IBD HALA HALA H 0 0 N N N 6.554 6.309 9.971 5.398 -1.413 2.792 HALA IBD 49 IBD HAM HAM H 0 1 N N N 6.259 5.249 13.197 6.026 -2.707 -0.630 HAM IBD 50 IBD HAMA HAMA H 0 0 N N N 5.233 6.559 12.508 5.907 -3.667 0.864 HAMA IBD 51 IBD HAN HAN H 0 1 N N N 5.011 1.679 12.038 1.570 -1.739 -0.262 HAN IBD 52 IBD HANA HANA H 0 0 N N N 4.038 3.151 12.353 2.291 -1.037 1.206 HANA IBD 53 IBD HAO HAO H 0 1 N N N 6.571 3.509 12.458 3.218 -3.305 0.643 HAO IBD 54 IBD HAOA HAOA H 0 0 N N N 6.627 3.149 10.703 3.835 -2.634 -0.886 HAOA IBD 55 IBD HNAR HNAR H 0 0 N N N -2.027 4.899 16.238 -4.817 -3.282 -0.314 HNAR IBD 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 IBD N1 C2 DOUB Y N 1 IBD N1 C6 SING Y N 2 IBD C2 N3 SING Y N 3 IBD C2 NAD SING N N 4 IBD N3 C4 DOUB Y N 5 IBD C4 C5 SING Y N 6 IBD C4 SAT SING Y N 7 IBD C5 C6 DOUB Y N 8 IBD C5 CAJ SING Y N 9 IBD C6 CBA SING Y N 10 IBD CAA CAK SING N N 11 IBD CAB CAL SING N N 12 IBD CAC CAM SING N N 13 IBD OAE CAU DOUB N N 14 IBD CLAF CAW SING N N 15 IBD CLAG CAX SING N N 16 IBD CAH CAW DOUB Y N 17 IBD CAH CAX SING Y N 18 IBD CAI CAY DOUB Y N 19 IBD CAI CBA SING Y N 20 IBD CAJ CAZ DOUB Y N 21 IBD CAK NAR SING N N 22 IBD CAL NBE SING N N 23 IBD CAM NBE SING N N 24 IBD CAN CAO SING N N 25 IBD CAN OAS SING N N 26 IBD CAO NBE SING N N 27 IBD NAR CAU SING N N 28 IBD OAS CAY SING N N 29 IBD SAT CAZ SING Y N 30 IBD CAU CAZ SING N N 31 IBD CAW CAY SING Y N 32 IBD CAX CBA DOUB Y N 33 IBD CAA HAA SING N N 34 IBD CAA HAAA SING N N 35 IBD CAA HAAB SING N N 36 IBD CAB HAB SING N N 37 IBD CAB HABA SING N N 38 IBD CAB HABB SING N N 39 IBD CAC HAC SING N N 40 IBD CAC HACA SING N N 41 IBD CAC HACB SING N N 42 IBD NAD HNAD SING N N 43 IBD NAD HNAA SING N N 44 IBD CAH HAH SING N N 45 IBD CAI HAI SING N N 46 IBD CAJ HAJ SING N N 47 IBD CAK HAK SING N N 48 IBD CAK HAKA SING N N 49 IBD CAL HAL SING N N 50 IBD CAL HALA SING N N 51 IBD CAM HAM SING N N 52 IBD CAM HAMA SING N N 53 IBD CAN HAN SING N N 54 IBD CAN HANA SING N N 55 IBD CAO HAO SING N N 56 IBD CAO HAOA SING N N 57 IBD NAR HNAR SING N N 58 # 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 IBD SMILES ACDLabs 12.01 "Clc3c(OCCN(CC)CC)cc(c1nc(nc2sc(cc12)C(=O)NCC)N)c(Cl)c3" IBD SMILES_CANONICAL CACTVS 3.370 "CCNC(=O)c1sc2nc(N)nc(c3cc(OCCN(CC)CC)c(Cl)cc3Cl)c2c1" IBD SMILES CACTVS 3.370 "CCNC(=O)c1sc2nc(N)nc(c3cc(OCCN(CC)CC)c(Cl)cc3Cl)c2c1" IBD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCNC(=O)c1cc2c(nc(nc2s1)N)c3cc(c(cc3Cl)Cl)OCCN(CC)CC" IBD SMILES "OpenEye OEToolkits" 1.7.0 "CCNC(=O)c1cc2c(nc(nc2s1)N)c3cc(c(cc3Cl)Cl)OCCN(CC)CC" IBD InChI InChI 1.03 "InChI=1S/C21H25Cl2N5O2S/c1-4-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28(5-2)6-3/h9-11H,4-8H2,1-3H3,(H,25,29)(H2,24,26,27)" IBD InChIKey InChI 1.03 KQRDVNUCOWRFLN-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 IBD "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-4-{2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide" IBD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-azanyl-4-[2,4-dichloro-5-(2-diethylaminoethyloxy)phenyl]-N-ethyl-thieno[2,3-d]pyrimidine-6-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 IBD "Create component" 2010-08-31 RCSB IBD "Modify aromatic_flag" 2011-06-04 RCSB IBD "Modify descriptor" 2011-06-04 RCSB #