data_1IS # _chem_comp.id 1IS _chem_comp.name "N-[trans-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-((1s,3s)-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl)benzo[d]thiazol-2-amine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-26 _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 351.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1IS _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 4P0N _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 1IS C01 C01 C 0 1 N N N 21.569 27.048 74.340 6.588 -1.091 -0.179 C01 1IS 1 1IS O02 O02 O 0 1 N N N 22.012 26.447 75.514 5.213 -1.425 0.018 O02 1IS 2 1IS C03 C03 C 0 1 Y N N 23.317 25.921 75.444 4.326 -0.404 0.011 C03 1IS 3 1IS N04 N04 N 0 1 Y N N 24.272 26.205 74.555 4.633 0.856 -0.162 N04 1IS 4 1IS C05 C05 C 0 1 Y N N 25.386 25.448 74.882 3.503 1.608 -0.112 C05 1IS 5 1IS C06 C06 C 0 1 Y N N 26.664 25.351 74.290 3.247 2.976 -0.232 C06 1IS 6 1IS C07 C07 C 0 1 Y N N 27.591 24.480 74.861 1.936 3.407 -0.126 C07 1IS 7 1IS C08 C08 C 0 1 Y N N 27.211 23.732 76.009 0.929 2.481 0.092 C08 1IS 8 1IS N09 N09 N 0 1 Y N N 26.003 23.845 76.546 1.192 1.195 0.202 N09 1IS 9 1IS C10 C10 C 0 1 Y N N 25.065 24.691 76.012 2.427 0.730 0.109 C10 1IS 10 1IS N11 N11 N 0 1 Y N N 23.778 25.018 76.345 2.978 -0.536 0.177 N11 1IS 11 1IS C12 C12 C 0 1 N N N 22.878 24.617 77.303 2.249 -1.788 0.391 C12 1IS 12 1IS C13 C13 C 0 1 N N N 23.002 24.886 78.781 1.349 -2.188 -0.791 C13 1IS 13 1IS C14 C14 C 0 1 N N N 22.036 23.738 78.936 0.237 -1.364 -0.120 C14 1IS 14 1IS C15 C15 C 0 1 N N N 22.678 23.183 77.675 0.960 -1.618 1.213 C15 1IS 15 1IS N16 N16 N 0 1 N N N 20.707 23.999 78.812 -1.085 -1.989 -0.199 N16 1IS 16 1IS C17 C17 C 0 1 Y N N 19.854 24.413 79.865 -2.222 -1.210 -0.133 C17 1IS 17 1IS N18 N18 N 0 1 Y N N 20.205 24.646 81.134 -3.428 -1.661 -0.193 N18 1IS 18 1IS C19 C19 C 0 1 Y N N 19.183 25.046 81.996 -4.438 -0.772 -0.112 C19 1IS 19 1IS C20 C20 C 0 1 Y N N 19.399 25.332 83.388 -5.828 -1.010 -0.152 C20 1IS 20 1IS C21 C21 C 0 1 Y N N 18.347 25.716 84.156 -6.715 0.033 -0.055 C21 1IS 21 1IS C22 C22 C 0 1 Y N N 17.045 25.832 83.585 -6.260 1.336 0.084 C22 1IS 22 1IS C23 C23 C 0 1 Y N N 16.842 25.560 82.248 -4.907 1.591 0.126 C23 1IS 23 1IS C24 C24 C 0 1 Y N N 17.946 25.156 81.456 -3.993 0.545 0.028 C24 1IS 24 1IS S25 S25 S 0 1 Y N N 18.141 24.725 79.768 -2.231 0.538 0.054 S25 1IS 25 1IS H01 H01 H 0 1 N N N 20.547 27.428 74.485 6.914 -0.414 0.611 H01 1IS 26 1IS H01A H01A H 0 0 N N N 22.237 27.883 74.081 7.190 -1.999 -0.150 H01A 1IS 27 1IS H01B H01B H 0 0 N N N 21.573 26.309 73.526 6.709 -0.605 -1.147 H01B 1IS 28 1IS H06 H06 H 0 1 N N N 26.917 25.936 73.418 4.049 3.678 -0.401 H06 1IS 29 1IS H07 H07 H 0 1 N N N 28.580 24.375 74.439 1.701 4.457 -0.213 H07 1IS 30 1IS H08 H08 H 0 1 N N N 27.924 23.055 76.455 -0.093 2.821 0.174 H08 1IS 31 1IS H12 H12 H 0 1 N N N 21.889 24.997 77.008 2.890 -2.596 0.744 H12 1IS 32 1IS H13 H13 H 0 1 N N N 24.003 24.717 79.206 1.678 -1.781 -1.747 H13 1IS 33 1IS H13A H13A H 0 0 N N N 22.624 25.864 79.112 1.135 -3.255 -0.835 H13A 1IS 34 1IS H14 H14 H 0 1 N N N 22.286 23.122 79.812 0.229 -0.316 -0.420 H14 1IS 35 1IS H15 H15 H 0 1 N N N 22.003 22.618 77.016 0.640 -2.531 1.716 H15 1IS 36 1IS H15A H15A H 0 0 N N N 23.602 22.607 77.834 0.975 -0.752 1.874 H15A 1IS 37 1IS HN16 HN16 H 0 0 N N N 20.641 24.717 78.119 -1.161 -2.951 -0.299 HN16 1IS 38 1IS H20 H20 H 0 1 N N N 20.386 25.243 83.818 -6.197 -2.019 -0.261 H20 1IS 39 1IS H21 H21 H 0 1 N N N 18.497 25.934 85.203 -7.777 -0.162 -0.088 H21 1IS 40 1IS H22 H22 H 0 1 N N N 16.213 26.135 84.203 -6.966 2.149 0.159 H22 1IS 41 1IS H23 H23 H 0 1 N N N 15.858 25.653 81.812 -4.554 2.606 0.234 H23 1IS 42 # # 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 1IS C01 O02 SING N N 1 1IS O02 C03 SING N N 2 1IS C03 N04 DOUB Y N 3 1IS C03 N11 SING Y N 4 1IS N04 C05 SING Y N 5 1IS C05 C06 DOUB Y N 6 1IS C05 C10 SING Y N 7 1IS C06 C07 SING Y N 8 1IS C07 C08 DOUB Y N 9 1IS C08 N09 SING Y N 10 1IS N09 C10 DOUB Y N 11 1IS C10 N11 SING Y N 12 1IS N11 C12 SING N N 13 1IS C12 C13 SING N N 14 1IS C12 C15 SING N N 15 1IS C13 C14 SING N N 16 1IS C14 C15 SING N N 17 1IS C14 N16 SING N N 18 1IS N16 C17 SING N N 19 1IS C17 N18 DOUB Y N 20 1IS C17 S25 SING Y N 21 1IS N18 C19 SING Y N 22 1IS C19 C20 DOUB Y N 23 1IS C19 C24 SING Y N 24 1IS C20 C21 SING Y N 25 1IS C21 C22 DOUB Y N 26 1IS C22 C23 SING Y N 27 1IS C23 C24 DOUB Y N 28 1IS C24 S25 SING Y N 29 1IS C01 H01 SING N N 30 1IS C01 H01A SING N N 31 1IS C01 H01B SING N N 32 1IS C06 H06 SING N N 33 1IS C07 H07 SING N N 34 1IS C08 H08 SING N N 35 1IS C12 H12 SING N N 36 1IS C13 H13 SING N N 37 1IS C13 H13A SING N N 38 1IS C14 H14 SING N N 39 1IS C15 H15 SING N N 40 1IS C15 H15A SING N N 41 1IS N16 HN16 SING N N 42 1IS C20 H20 SING N N 43 1IS C21 H21 SING N N 44 1IS C22 H22 SING N N 45 1IS C23 H23 SING N N 46 # # 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 1IS SMILES ACDLabs 12.01 "n1c5ccccc5sc1NC4CC(n2c3ncccc3nc2OC)C4" 1IS InChI InChI 1.03 "InChI=1S/C18H17N5OS/c1-24-18-22-14-6-4-8-19-16(14)23(18)12-9-11(10-12)20-17-21-13-5-2-3-7-15(13)25-17/h2-8,11-12H,9-10H2,1H3,(H,20,21)/t11-,12-" 1IS InChIKey InChI 1.03 QSZCDYHTHAAFAW-HAQNSBGRSA-N 1IS SMILES_CANONICAL CACTVS 3.385 "COc1nc2cccnc2n1[C@@H]3C[C@H](C3)Nc4sc5ccccc5n4" 1IS SMILES CACTVS 3.385 "COc1nc2cccnc2n1[CH]3C[CH](C3)Nc4sc5ccccc5n4" 1IS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1nc2cccnc2n1C3CC(C3)Nc4nc5ccccc5s4" 1IS SMILES "OpenEye OEToolkits" 1.7.6 "COc1nc2cccnc2n1C3CC(C3)Nc4nc5ccccc5s4" # # 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 1IS "SYSTEMATIC NAME" ACDLabs 12.01 "N-[trans-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine" 1IS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-(2-methoxyimidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-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 1IS "Create component" 2014-02-26 RCSB 1IS "Initial release" 2014-10-01 RCSB 1IS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1IS _pdbx_chem_comp_synonyms.name "N-((1s,3s)-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl)benzo[d]thiazol-2-amine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##