data_A5H # _chem_comp.id A5H _chem_comp.name "3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 Cl N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-16 _chem_comp.pdbx_modified_date 2017-10-27 _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 236.721 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A5H _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 5ORO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 A5H C10 C1 C 0 1 N N N 2.012 31.959 -24.415 -1.739 1.944 0.001 C10 A5H 1 A5H C9 C2 C 0 1 N N N 1.783 33.390 -24.957 -3.207 2.400 -0.000 C9 A5H 2 A5H C8 C3 C 0 1 N N N -0.054 32.766 -24.029 -3.153 0.126 -0.001 C8 A5H 3 A5H C7 C4 C 0 1 N N N -1.227 30.916 -22.928 -1.441 -1.843 0.000 C7 A5H 4 A5H C4 C5 C 0 1 Y N N -0.287 28.504 -22.087 1.025 0.919 0.002 C4 A5H 5 A5H C5 C6 C 0 1 Y N N 0.113 27.292 -21.555 2.389 1.125 0.002 C5 A5H 6 A5H C6 C7 C 0 1 N N N 0.099 30.663 -23.163 -0.943 -0.609 0.001 C6 A5H 7 A5H C3 C8 C 0 1 Y N N 0.648 29.380 -22.637 0.518 -0.381 0.002 C3 A5H 8 A5H C2 C9 C 0 1 Y N N 1.998 29.021 -22.627 1.396 -1.466 0.003 C2 A5H 9 A5H C1 C10 C 0 1 Y N N 2.394 27.807 -22.086 2.758 -1.247 0.003 C1 A5H 10 A5H CL CL1 CL 0 0 N N N 1.939 25.432 -20.884 4.970 0.312 -0.002 CL A5H 11 A5H C C11 C 0 1 Y N N 1.447 26.958 -21.559 3.255 0.045 -0.003 C A5H 12 A5H N1 N1 N 0 1 N N N 0.694 31.689 -23.830 -1.829 0.460 0.000 N1 A5H 13 A5H N N2 N 0 1 N N N 0.407 33.792 -24.611 -3.968 1.148 -0.001 N A5H 14 A5H S S1 S 0 1 N N N -1.628 32.505 -23.397 -3.201 -1.651 -0.002 S A5H 15 A5H H1 H1 H 0 1 N N N 2.252 31.251 -25.222 -1.228 2.297 -0.895 H1 A5H 16 A5H H2 H2 H 0 1 N N N 1.912 33.401 -26.049 -3.427 2.980 0.896 H2 A5H 17 A5H H3 H3 H 0 1 N N N -1.922 30.207 -22.504 -0.887 -2.770 0.001 H3 A5H 18 A5H H4 H4 H 0 1 N N N -1.333 28.774 -22.076 0.350 1.763 0.006 H4 A5H 19 A5H H5 H5 H 0 1 N N N -0.617 26.613 -21.139 2.782 2.131 0.006 H5 A5H 20 A5H H6 H6 H 0 1 N N N 2.736 29.691 -23.042 1.010 -2.475 0.003 H6 A5H 21 A5H H7 H7 H 0 1 N N N 3.438 27.530 -22.078 3.439 -2.086 0.004 H7 A5H 22 A5H H8 H8 H 0 1 N N N 2.808 31.933 -23.656 -1.227 2.296 0.897 H8 A5H 23 A5H H9 H9 H 0 1 N N N 2.502 34.083 -24.496 -3.426 2.981 -0.896 H9 A5H 24 # 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 A5H C9 N SING N N 1 A5H C9 C10 SING N N 2 A5H N C8 DOUB N N 3 A5H C10 N1 SING N N 4 A5H C8 N1 SING N N 5 A5H C8 S SING N N 6 A5H N1 C6 SING N N 7 A5H S C7 SING N N 8 A5H C6 C7 DOUB N N 9 A5H C6 C3 SING N N 10 A5H C3 C2 DOUB Y N 11 A5H C3 C4 SING Y N 12 A5H C2 C1 SING Y N 13 A5H C4 C5 DOUB Y N 14 A5H C1 C DOUB Y N 15 A5H C C5 SING Y N 16 A5H C CL SING N N 17 A5H C10 H1 SING N N 18 A5H C9 H2 SING N N 19 A5H C7 H3 SING N N 20 A5H C4 H4 SING N N 21 A5H C5 H5 SING N N 22 A5H C2 H6 SING N N 23 A5H C1 H7 SING N N 24 A5H C10 H8 SING N N 25 A5H C9 H9 SING N N 26 # 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 A5H InChI InChI 1.03 "InChI=1S/C11H9ClN2S/c12-9-3-1-8(2-4-9)10-7-15-11-13-5-6-14(10)11/h1-4,7H,5-6H2" A5H InChIKey InChI 1.03 DFKOPKKSCIVOAK-UHFFFAOYSA-N A5H SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(cc1)C2=CSC3=NCCN23" A5H SMILES CACTVS 3.385 "Clc1ccc(cc1)C2=CSC3=NCCN23" A5H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C2=CSC3=NCCN23)Cl" A5H SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C2=CSC3=NCCN23)Cl" # 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 A5H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(4-chlorophenyl)-5,6-dihydroimidazo[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 A5H "Create component" 2017-08-16 EBI A5H "Initial release" 2017-11-01 RCSB #