data_2B7 # _chem_comp.id 2B7 _chem_comp.name "1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 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 2013-09-18 _chem_comp.pdbx_modified_date 2013-11-15 _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 397.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2B7 _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 4MOT _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 2B7 C1 C1 C 0 1 N N N 17.341 24.771 7.504 4.416 -4.283 -0.240 C1 2B7 1 2B7 C2 C2 C 0 1 N N N 16.949 25.205 6.097 3.027 -4.410 0.390 C2 2B7 2 2B7 C3 C3 C 0 1 N N N 18.098 25.933 5.410 3.137 -5.156 1.722 C3 2B7 3 2B7 N6 N6 N 0 1 N N N 15.000 28.298 7.221 1.668 -0.979 -0.474 N6 2B7 4 2B7 C7 C7 C 0 1 N N N 13.938 28.293 8.094 2.502 0.063 -0.322 C7 2B7 5 2B7 C9 C9 C 0 1 N N N 12.976 29.444 8.051 1.982 1.359 -0.097 C9 2B7 6 2B7 C10 C10 C 0 1 N N N 13.174 30.442 7.166 0.616 1.545 -0.034 C10 2B7 7 2B7 C11 C11 C 0 1 Y N N 14.283 30.415 6.279 -0.253 0.435 -0.197 C11 2B7 8 2B7 C12 C12 C 0 1 Y N N 15.143 29.364 6.353 0.306 -0.815 -0.421 C12 2B7 9 2B7 C14 C14 C 0 1 Y N N 15.712 31.018 4.727 -2.190 -0.718 -0.339 C14 2B7 10 2B7 C20 C20 C 0 1 N N N 19.194 32.324 1.577 -6.620 1.094 0.081 C20 2B7 11 2B7 C21 C21 C 0 1 N N N 19.844 33.639 1.457 -8.050 0.623 0.039 C21 2B7 12 2B7 C22 C22 C 0 1 N N N 19.253 34.778 1.821 -8.852 0.873 1.045 C22 2B7 13 2B7 C24 C24 C 0 1 Y N N 11.008 28.335 9.015 2.964 3.194 1.290 C24 2B7 14 2B7 C4 C4 C 0 1 N N N 15.745 26.143 6.217 2.448 -3.015 0.634 C4 2B7 15 2B7 C5 C5 C 0 1 N N N 15.963 27.197 7.277 2.222 -2.315 -0.708 C5 2B7 16 2B7 O8 O8 O 0 1 N N N 13.793 27.356 8.884 3.709 -0.108 -0.379 O8 2B7 17 2B7 S13 S13 S 0 1 Y N N 16.432 29.511 5.207 -1.000 -1.988 -0.583 S13 2B7 18 2B7 N15 N15 N 0 1 Y N N 14.614 31.361 5.354 -1.603 0.415 -0.175 N15 2B7 19 2B7 N16 N16 N 0 1 N N N 16.237 31.800 3.727 -3.564 -0.908 -0.335 N16 2B7 20 2B7 C17 C17 C 0 1 N N N 17.464 31.493 3.143 -4.389 0.140 -0.138 C17 2B7 21 2B7 O18 O18 O 0 1 N N N 18.133 30.529 3.511 -3.928 1.252 0.037 O18 2B7 22 2B7 N19 N19 N 0 1 N N N 17.823 32.362 2.150 -5.723 -0.045 -0.133 N19 2B7 23 2B7 C23 C23 C 0 1 Y N N 11.823 29.448 8.969 2.899 2.510 0.072 C23 2B7 24 2B7 C25 C25 C 0 1 Y N N 9.950 28.367 9.904 3.838 4.263 1.397 C25 2B7 25 2B7 C26 C26 C 0 1 Y N N 9.767 29.480 10.688 4.614 4.614 0.308 C26 2B7 26 2B7 N27 N27 N 0 1 Y N N 10.523 30.589 10.677 4.535 3.946 -0.827 N27 2B7 27 2B7 C28 C28 C 0 1 Y N N 11.536 30.509 9.791 3.712 2.930 -0.980 C28 2B7 28 2B7 H1 H1 H 0 1 N N N 16.496 24.249 7.976 4.828 -5.277 -0.413 H1 2B7 29 2B7 H2 H2 H 0 1 N N N 18.206 24.094 7.451 4.337 -3.752 -1.188 H2 2B7 30 2B7 H3 H3 H 0 1 N N N 17.605 25.657 8.101 5.071 -3.730 0.433 H3 2B7 31 2B7 H4 H4 H 0 1 N N N 16.667 24.322 5.505 2.372 -4.963 -0.283 H4 2B7 32 2B7 H5 H5 H 0 1 N N N 18.962 25.258 5.325 2.148 -5.246 2.171 H5 2B7 33 2B7 H6 H6 H 0 1 N N N 17.782 26.252 4.406 3.549 -6.150 1.548 H6 2B7 34 2B7 H7 H7 H 0 1 N N N 18.380 26.815 6.003 3.793 -4.603 2.395 H7 2B7 35 2B7 H8 H8 H 0 1 N N N 12.482 31.271 7.131 0.210 2.531 0.139 H8 2B7 36 2B7 H9 H9 H 0 1 N N N 19.134 31.878 0.573 -6.459 1.836 -0.702 H9 2B7 37 2B7 H10 H10 H 0 1 N N N 19.819 31.690 2.223 -6.413 1.542 1.053 H10 2B7 38 2B7 H11 H11 H 0 1 N N N 20.846 33.684 1.056 -8.415 0.078 -0.819 H11 2B7 39 2B7 H12 H12 H 0 1 N N N 19.776 35.717 1.711 -9.877 0.534 1.015 H12 2B7 40 2B7 H13 H13 H 0 1 N N N 18.252 34.762 2.225 -8.488 1.417 1.904 H13 2B7 41 2B7 H14 H14 H 0 1 N N N 11.189 27.477 8.384 2.346 2.899 2.125 H14 2B7 42 2B7 H15 H15 H 0 1 N N N 15.581 26.639 5.249 1.499 -3.102 1.163 H15 2B7 43 2B7 H16 H16 H 0 1 N N N 14.856 25.551 6.480 3.147 -2.431 1.234 H16 2B7 44 2B7 H17 H17 H 0 1 N N N 15.885 26.718 8.264 1.523 -2.898 -1.308 H17 2B7 45 2B7 H18 H18 H 0 1 N N N 16.973 27.613 7.150 3.171 -2.227 -1.237 H18 2B7 46 2B7 H19 H19 H 0 1 N N N 15.730 32.603 3.413 -3.931 -1.795 -0.474 H19 2B7 47 2B7 H20 H20 H 0 1 N N N 17.159 33.027 1.807 -6.091 -0.931 -0.272 H20 2B7 48 2B7 H21 H21 H 0 1 N N N 9.275 27.527 9.981 3.911 4.817 2.321 H21 2B7 49 2B7 H22 H22 H 0 1 N N N 8.937 29.461 11.378 5.296 5.447 0.388 H22 2B7 50 2B7 H23 H23 H 0 1 N N N 12.188 31.367 9.721 3.672 2.411 -1.927 H23 2B7 51 # 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 2B7 C21 C20 SING N N 1 2B7 C21 C22 DOUB N N 2 2B7 C20 N19 SING N N 3 2B7 N19 C17 SING N N 4 2B7 C17 O18 DOUB N N 5 2B7 C17 N16 SING N N 6 2B7 N16 C14 SING N N 7 2B7 C14 S13 SING Y N 8 2B7 C14 N15 DOUB Y N 9 2B7 S13 C12 SING Y N 10 2B7 N15 C11 SING Y N 11 2B7 C3 C2 SING N N 12 2B7 C2 C4 SING N N 13 2B7 C2 C1 SING N N 14 2B7 C4 C5 SING N N 15 2B7 C11 C12 DOUB Y N 16 2B7 C11 C10 SING N N 17 2B7 C12 N6 SING N N 18 2B7 C10 C9 DOUB N N 19 2B7 N6 C5 SING N N 20 2B7 N6 C7 SING N N 21 2B7 C9 C7 SING N N 22 2B7 C9 C23 SING N N 23 2B7 C7 O8 DOUB N N 24 2B7 C23 C24 DOUB Y N 25 2B7 C23 C28 SING Y N 26 2B7 C24 C25 SING Y N 27 2B7 C28 N27 DOUB Y N 28 2B7 C25 C26 DOUB Y N 29 2B7 N27 C26 SING Y N 30 2B7 C1 H1 SING N N 31 2B7 C1 H2 SING N N 32 2B7 C1 H3 SING N N 33 2B7 C2 H4 SING N N 34 2B7 C3 H5 SING N N 35 2B7 C3 H6 SING N N 36 2B7 C3 H7 SING N N 37 2B7 C10 H8 SING N N 38 2B7 C20 H9 SING N N 39 2B7 C20 H10 SING N N 40 2B7 C21 H11 SING N N 41 2B7 C22 H12 SING N N 42 2B7 C22 H13 SING N N 43 2B7 C24 H14 SING N N 44 2B7 C4 H15 SING N N 45 2B7 C4 H16 SING N N 46 2B7 C5 H17 SING N N 47 2B7 C5 H18 SING N N 48 2B7 N16 H19 SING N N 49 2B7 N19 H20 SING N N 50 2B7 C25 H21 SING N N 51 2B7 C26 H22 SING N N 52 2B7 C28 H23 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 2B7 SMILES ACDLabs 12.01 "O=C1C(=Cc2nc(sc2N1CCC(C)C)NC(=O)NC/C=C)c3cccnc3" 2B7 InChI InChI 1.03 "InChI=1S/C20H23N5O2S/c1-4-8-22-19(27)24-20-23-16-11-15(14-6-5-9-21-12-14)17(26)25(18(16)28-20)10-7-13(2)3/h4-6,9,11-13H,1,7-8,10H2,2-3H3,(H2,22,23,24,27)" 2B7 InChIKey InChI 1.03 HDSYKPYXRVXIRI-UHFFFAOYSA-N 2B7 SMILES_CANONICAL CACTVS 3.385 "CC(C)CCN1C(=O)C(=Cc2nc(NC(=O)NCC=C)sc12)c3cccnc3" 2B7 SMILES CACTVS 3.385 "CC(C)CCN1C(=O)C(=Cc2nc(NC(=O)NCC=C)sc12)c3cccnc3" 2B7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)CCN1c2c(nc(s2)NC(=O)NCC=C)C=C(C1=O)c3cccnc3" 2B7 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CCN1c2c(nc(s2)NC(=O)NCC=C)C=C(C1=O)c3cccnc3" # 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 2B7 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea" 2B7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[4-(3-methylbutyl)-5-oxidanylidene-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enyl-urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2B7 "Create component" 2013-09-18 RCSB 2B7 "Initial release" 2013-11-20 RCSB #