data_DYC # _chem_comp.id DYC _chem_comp.name "3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H7 Br N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-18 _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 279.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DYC _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 6KW7 _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 DYC CAB C1 C 0 1 Y N N -25.797 5.154 18.083 4.001 0.236 0.036 CAB DYC 1 DYC CAD C2 C 0 1 Y N N -25.100 4.521 20.051 3.837 2.368 0.336 CAD DYC 2 DYC CAE C3 C 0 1 Y N N -26.290 4.012 19.835 2.583 1.891 0.267 CAE DYC 3 DYC CAF C4 C 0 1 Y N N -27.799 4.241 17.812 1.827 -0.568 -0.079 CAF DYC 4 DYC CAG C5 C 0 1 Y N N -27.767 4.862 16.621 2.375 -1.776 -0.241 CAG DYC 5 DYC CAI C6 C 0 1 Y N N -28.820 3.499 18.229 0.359 -0.397 -0.056 CAI DYC 6 DYC CAJ C7 C 0 1 Y N N -28.557 2.366 18.982 -0.397 -0.965 0.971 CAJ DYC 7 DYC CAK C8 C 0 1 Y N N -29.566 1.561 19.465 -1.767 -0.801 0.986 CAK DYC 8 DYC CAL C9 C 0 1 Y N N -30.888 1.866 19.201 -2.392 -0.076 -0.014 CAL DYC 9 DYC CAM C10 C 0 1 Y N N -31.161 3.010 18.441 -1.647 0.489 -1.036 CAM DYC 10 DYC CAN C11 C 0 1 Y N N -30.139 3.831 17.954 -0.276 0.337 -1.059 CAN DYC 11 DYC NAA N1 N 0 1 Y N N -26.734 4.384 18.626 2.671 0.516 0.074 NAA DYC 12 DYC NAC N2 N 0 1 Y N N -24.824 5.221 18.969 4.688 1.343 0.192 NAC DYC 13 DYC SAH S1 S 0 1 Y N N -26.314 5.648 16.565 4.128 -1.513 -0.204 SAH DYC 14 DYC BRA BR1 BR 0 0 N N N -32.253 0.679 19.905 -4.270 0.142 0.015 BRA DYC 15 DYC H1 H1 H 0 1 N N N -24.480 4.394 20.926 4.112 3.402 0.481 H1 DYC 16 DYC H2 H2 H 0 1 N N N -26.832 3.386 20.529 1.674 2.468 0.347 H2 DYC 17 DYC H3 H3 H 0 1 N N N -28.532 4.850 15.859 1.859 -2.716 -0.367 H3 DYC 18 DYC H5 H5 H 0 1 N N N -27.531 2.106 19.197 0.090 -1.530 1.751 H5 DYC 19 DYC H6 H6 H 0 1 N N N -29.323 0.688 20.052 -2.353 -1.240 1.780 H6 DYC 20 DYC H7 H7 H 0 1 N N N -32.188 3.265 18.225 -2.141 1.053 -1.813 H7 DYC 21 DYC H8 H8 H 0 1 N N N -30.373 4.710 17.372 0.304 0.781 -1.854 H8 DYC 22 # # 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 DYC CAB NAA SING Y N 1 DYC CAB NAC DOUB Y N 2 DYC CAB SAH SING Y N 3 DYC CAD CAE DOUB Y N 4 DYC CAD NAC SING Y N 5 DYC CAE NAA SING Y N 6 DYC CAF CAG DOUB Y N 7 DYC CAF CAI SING N N 8 DYC CAF NAA SING Y N 9 DYC CAG SAH SING Y N 10 DYC CAI CAJ DOUB Y N 11 DYC CAI CAN SING Y N 12 DYC CAJ CAK SING Y N 13 DYC CAK CAL DOUB Y N 14 DYC CAL CAM SING Y N 15 DYC CAL BRA SING N N 16 DYC CAM CAN DOUB Y N 17 DYC CAD H1 SING N N 18 DYC CAE H2 SING N N 19 DYC CAG H3 SING N N 20 DYC CAJ H5 SING N N 21 DYC CAK H6 SING N N 22 DYC CAM H7 SING N N 23 DYC CAN H8 SING N N 24 # # 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 DYC InChI InChI 1.03 "InChI=1S/C11H7BrN2S/c12-9-3-1-8(2-4-9)10-7-15-11-13-5-6-14(10)11/h1-7H" DYC InChIKey InChI 1.03 LVDOGHLCDFUJNK-UHFFFAOYSA-N DYC SMILES_CANONICAL CACTVS 3.385 "Brc1ccc(cc1)c2csc3nccn23" DYC SMILES CACTVS 3.385 "Brc1ccc(cc1)c2csc3nccn23" DYC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2csc3n2ccn3)Br" DYC SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2csc3n2ccn3)Br" # _pdbx_chem_comp_identifier.comp_id DYC _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 "3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DYC "Create component" 2019-09-18 PDBJ DYC "Initial release" 2020-03-25 RCSB ##