data_717 # _chem_comp.id 717 _chem_comp.name "imidazo[2,1-b][1,3]thiazol-6-ylmethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-07 _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 154.190 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 717 _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 3IKF _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 717 C1 C1 C 0 1 Y N N 32.268 -34.149 -26.353 1.520 0.337 0.004 C1 717 1 717 N2 N2 N 0 1 Y N N 31.484 -34.765 -27.299 0.531 1.242 0.002 N2 717 2 717 C3 C3 C 0 1 Y N N 32.281 -35.819 -27.692 -0.622 0.615 0.001 C3 717 3 717 N4 N4 N 0 1 Y N N 33.446 -35.857 -27.048 -0.409 -0.729 0.002 N4 717 4 717 C5 C5 C 0 1 Y N N 33.509 -34.805 -26.163 0.972 -0.889 0.003 C5 717 5 717 C6 C6 C 0 1 Y N N 34.338 -36.884 -27.364 -1.544 -1.508 0.001 C6 717 6 717 C7 C7 C 0 1 Y N N 33.761 -37.696 -28.356 -2.723 -0.912 -0.001 C7 717 7 717 S8 S8 S 0 1 Y N N 32.170 -37.078 -28.772 -2.379 0.826 -0.002 S8 717 8 717 C9 C9 C 0 1 N N N 31.855 -32.922 -25.589 2.996 0.644 -0.000 C9 717 9 717 O10 O10 O 0 1 N N N 32.031 -33.174 -24.192 3.736 -0.578 -0.004 O10 717 10 717 H5 H5 H 0 1 N N N 34.310 -34.543 -25.488 1.507 -1.828 -0.000 H5 717 11 717 H6 H6 H 0 1 N N N 35.311 -37.030 -26.919 -1.472 -2.586 0.001 H6 717 12 717 H7 H7 H 0 1 N N N 34.225 -38.567 -28.795 -3.694 -1.386 -0.002 H7 717 13 717 H9 H9 H 0 1 N N N 32.476 -32.067 -25.894 3.244 1.222 -0.890 H9 717 14 717 H9A H9A H 0 1 N N N 30.799 -32.693 -25.796 3.249 1.219 0.890 H9A 717 15 717 HO10 HO10 H 0 0 N N N 31.773 -32.406 -23.696 4.695 -0.457 -0.007 HO10 717 16 # 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 717 N2 C1 SING Y N 1 717 C1 C5 DOUB Y N 2 717 C1 C9 SING N N 3 717 C3 N2 DOUB Y N 4 717 S8 C3 SING Y N 5 717 C3 N4 SING Y N 6 717 C6 N4 SING Y N 7 717 N4 C5 SING Y N 8 717 C5 H5 SING N N 9 717 C7 C6 DOUB Y N 10 717 C6 H6 SING N N 11 717 S8 C7 SING Y N 12 717 C7 H7 SING N N 13 717 C9 O10 SING N N 14 717 C9 H9 SING N N 15 717 C9 H9A SING N N 16 717 O10 HO10 SING N N 17 # 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 717 SMILES ACDLabs 11.02 "n1c(cn2ccsc12)CO" 717 SMILES_CANONICAL CACTVS 3.352 OCc1cn2ccsc2n1 717 SMILES CACTVS 3.352 OCc1cn2ccsc2n1 717 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1csc2n1cc(n2)CO" 717 SMILES "OpenEye OEToolkits" 1.7.0 "c1csc2n1cc(n2)CO" 717 InChI InChI 1.03 "InChI=1S/C6H6N2OS/c9-4-5-3-8-1-2-10-6(8)7-5/h1-3,9H,4H2" 717 InChIKey InChI 1.03 GBUTVPCKMACQMG-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 717 "SYSTEMATIC NAME" ACDLabs 11.02 "imidazo[2,1-b][1,3]thiazol-6-ylmethanol" 717 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "imidazo[2,1-b][1,3]thiazol-6-ylmethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 717 "Create component" 2009-08-07 RCSB 717 "Modify aromatic_flag" 2011-06-04 RCSB 717 "Modify descriptor" 2011-06-04 RCSB #