data_DU6 # _chem_comp.id DU6 _chem_comp.name "1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-27 _chem_comp.pdbx_modified_date 2020-03-20 _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 361.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DU6 _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 6KPS _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 DU6 C10 C1 C 0 1 N N N 15.530 -2.826 -21.403 -1.326 -0.961 1.210 C10 DU6 1 DU6 C13 C2 C 0 1 N N N 11.797 -1.220 -21.049 0.897 2.707 0.746 C13 DU6 2 DU6 C20 C3 C 0 1 Y N N 17.555 -4.166 -27.212 3.754 -1.079 0.630 C20 DU6 3 DU6 C21 C4 C 0 1 Y N N 17.705 -4.978 -28.335 5.090 -0.781 0.775 C21 DU6 4 DU6 C22 C5 C 0 1 Y N N 17.181 -6.269 -28.328 5.821 -0.303 -0.316 C22 DU6 5 DU6 C24 C6 C 0 1 Y N N 16.382 -5.954 -26.074 3.853 -0.423 -1.689 C24 DU6 6 DU6 C02 C7 C 0 1 Y N N 15.026 -3.818 -18.227 -3.593 0.893 -0.388 C02 DU6 7 DU6 C03 C8 C 0 1 Y N N 15.206 -4.359 -16.948 -4.700 1.338 -0.997 C03 DU6 8 DU6 C05 C9 C 0 1 Y N N 17.161 -4.481 -18.572 -4.739 -1.105 -0.100 C05 DU6 9 DU6 C07 C10 C 0 1 Y N N 17.712 -3.926 -20.615 -3.385 -2.430 0.936 C07 DU6 10 DU6 C08 C11 C 0 1 Y N N 16.417 -3.524 -20.371 -2.731 -1.269 0.763 C08 DU6 11 DU6 C09 C12 C 0 1 N N N 13.740 -3.154 -18.711 -2.445 1.737 -0.238 C09 DU6 12 DU6 C11 C13 C 0 1 N N N 12.783 -2.606 -19.130 -1.505 2.428 -0.116 C11 DU6 13 DU6 C12 C14 C 0 1 N N N 11.593 -1.793 -19.647 -0.325 3.296 0.038 C12 DU6 14 DU6 C14 C15 C 0 1 N N N 11.823 -0.288 -19.832 0.034 3.754 1.453 C14 DU6 15 DU6 C16 C16 C 0 1 N N N 16.071 -3.957 -23.685 0.923 -0.991 0.273 C16 DU6 16 DU6 C19 C17 C 0 1 Y N N 16.898 -4.657 -26.089 3.131 -0.904 -0.601 C19 DU6 17 DU6 C23 C18 C 0 1 Y N N 16.509 -6.762 -27.208 5.191 -0.128 -1.552 C23 DU6 18 DU6 C25 C19 C 0 1 N N N 17.355 -7.116 -29.592 7.211 0.009 -0.169 C25 DU6 19 DU6 N01 N1 N 0 1 Y N N 16.117 -3.885 -19.091 -3.591 -0.403 0.096 N01 DU6 20 DU6 N06 N2 N 0 1 Y N N 18.125 -4.495 -19.489 -4.609 -2.310 0.403 N06 DU6 21 DU6 N15 N3 N 0 1 N N N 16.201 -2.860 -22.716 -0.397 -1.201 0.103 N15 DU6 22 DU6 N18 N4 N 0 1 N N N 16.805 -3.743 -24.932 1.777 -1.212 -0.746 N18 DU6 23 DU6 N26 N5 N 0 1 N N N 17.501 -7.713 -30.543 8.313 0.256 -0.052 N26 DU6 24 DU6 O17 O1 O 0 1 N N N 15.409 -4.926 -23.481 1.344 -0.603 1.345 O17 DU6 25 DU6 S04 S1 S 0 1 Y N N 16.805 -4.957 -16.965 -5.842 -0.017 -0.956 S04 DU6 26 DU6 H1 H1 H 0 1 N N N 15.365 -1.781 -21.101 -1.263 0.083 1.518 H1 DU6 27 DU6 H2 H2 H 0 1 N N N 14.563 -3.346 -21.470 -1.063 -1.604 2.050 H2 DU6 28 DU6 H3 H3 H 0 1 N N N 10.954 -1.180 -21.754 0.828 1.677 1.097 H3 DU6 29 DU6 H4 H4 H 0 1 N N N 12.726 -1.431 -21.599 1.880 3.019 0.394 H4 DU6 30 DU6 H5 H5 H 0 1 N N N 17.947 -3.160 -27.214 3.190 -1.454 1.471 H5 DU6 31 DU6 H6 H6 H 0 1 N N N 18.225 -4.608 -29.206 5.574 -0.918 1.731 H6 DU6 32 DU6 H7 H7 H 0 1 N N N 15.887 -6.331 -25.191 3.366 -0.288 -2.643 H7 DU6 33 DU6 H8 H8 H 0 1 N N N 14.495 -4.391 -16.136 -4.863 2.317 -1.423 H8 DU6 34 DU6 H9 H9 H 0 1 N N N 18.273 -3.804 -21.530 -2.990 -3.310 1.421 H9 DU6 35 DU6 H10 H10 H 0 1 N N N 10.583 -2.127 -19.369 -0.146 3.995 -0.779 H10 DU6 36 DU6 H11 H11 H 0 1 N N N 12.770 0.168 -19.508 -0.602 3.414 2.270 H11 DU6 37 DU6 H12 H12 H 0 1 N N N 10.998 0.420 -19.663 0.451 4.755 1.567 H12 DU6 38 DU6 H13 H13 H 0 1 N N N 16.091 -7.758 -27.217 5.752 0.243 -2.397 H13 DU6 39 DU6 H14 H14 H 0 1 N N N 16.783 -2.085 -22.963 -0.733 -1.511 -0.753 H14 DU6 40 DU6 H15 H15 H 0 1 N N N 17.301 -2.878 -25.010 1.451 -1.585 -1.580 H15 DU6 41 # # 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 DU6 N26 C25 TRIP N N 1 DU6 C25 C22 SING N N 2 DU6 C21 C22 DOUB Y N 3 DU6 C21 C20 SING Y N 4 DU6 C22 C23 SING Y N 5 DU6 C20 C19 DOUB Y N 6 DU6 C23 C24 DOUB Y N 7 DU6 C19 C24 SING Y N 8 DU6 C19 N18 SING N N 9 DU6 N18 C16 SING N N 10 DU6 C16 O17 DOUB N N 11 DU6 C16 N15 SING N N 12 DU6 N15 C10 SING N N 13 DU6 C10 C08 SING N N 14 DU6 C13 C14 SING N N 15 DU6 C13 C12 SING N N 16 DU6 C07 C08 DOUB Y N 17 DU6 C07 N06 SING Y N 18 DU6 C08 N01 SING Y N 19 DU6 C14 C12 SING N N 20 DU6 C12 C11 SING N N 21 DU6 N06 C05 DOUB Y N 22 DU6 C11 C09 TRIP N N 23 DU6 N01 C05 SING Y N 24 DU6 N01 C02 SING Y N 25 DU6 C09 C02 SING N N 26 DU6 C05 S04 SING Y N 27 DU6 C02 C03 DOUB Y N 28 DU6 S04 C03 SING Y N 29 DU6 C10 H1 SING N N 30 DU6 C10 H2 SING N N 31 DU6 C13 H3 SING N N 32 DU6 C13 H4 SING N N 33 DU6 C20 H5 SING N N 34 DU6 C21 H6 SING N N 35 DU6 C24 H7 SING N N 36 DU6 C03 H8 SING N N 37 DU6 C07 H9 SING N N 38 DU6 C12 H10 SING N N 39 DU6 C14 H11 SING N N 40 DU6 C14 H12 SING N N 41 DU6 C23 H13 SING N N 42 DU6 N15 H14 SING N N 43 DU6 N18 H15 SING N N 44 # # 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 DU6 InChI InChI 1.03 "InChI=1S/C19H15N5OS/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25)" DU6 InChIKey InChI 1.03 JCNMORLJVKCDDB-UHFFFAOYSA-N DU6 SMILES_CANONICAL CACTVS 3.385 "O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N" DU6 SMILES CACTVS 3.385 "O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N" DU6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)NC(=O)NCc2cnc3n2c(cs3)C#CC4CC4" DU6 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)NC(=O)NCc2cnc3n2c(cs3)C#CC4CC4" # _pdbx_chem_comp_identifier.comp_id DU6 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]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 DU6 "Create component" 2019-08-27 PDBJ DU6 "Initial release" 2020-03-25 RCSB ##