data_CID # _chem_comp.id CID _chem_comp.name "6-(4-CHLOROPHENYL)IMIDAZO[2,1-B][1,3]THIAZOLE-5-CARBALDEHYDE O-(3,4-DICHLOROBENZYL)OXIME" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H12 Cl3 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-17 _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 436.742 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CID _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1XVP _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 CID C20 C20 C 0 1 Y N N 23.110 54.939 27.496 0.715 0.427 -3.595 C20 CID 1 CID C18 C18 C 0 1 N N N 23.786 54.349 26.278 1.398 0.332 -2.254 C18 CID 2 CID O16 O16 O 0 1 N N N 24.578 53.205 26.599 0.413 0.283 -1.220 O16 CID 3 CID N11 N11 N 0 1 N N N 25.547 53.252 27.475 1.113 0.195 0.007 N11 CID 4 CID C10 C10 C 0 1 N N N 26.052 52.199 27.950 0.455 0.135 1.127 C10 CID 5 CID C21 C21 C 0 1 Y N N 23.152 56.357 27.749 0.389 -0.724 -4.286 C21 CID 6 CID C23 C23 C 0 1 Y N N 22.554 56.912 28.937 -0.241 -0.638 -5.514 C23 CID 7 CID CL26 CL26 CL 0 0 N N N 22.639 58.651 29.226 -0.657 -2.084 -6.380 CL26 CID 8 CID C25 C25 C 0 1 Y N N 21.896 56.037 29.879 -0.537 0.601 -6.054 C25 CID 9 CID CL27 CL27 CL 0 0 N N N 21.170 56.669 31.348 -1.323 0.711 -7.598 CL27 CID 10 CID C24 C24 C 0 1 Y N N 21.834 54.627 29.620 -0.205 1.753 -5.363 C24 CID 11 CID C22 C22 C 0 1 Y N N 22.439 54.083 28.441 0.421 1.665 -4.134 C22 CID 12 CID N5 N5 N 0 1 Y N N 28.096 51.174 29.047 2.548 0.015 2.524 N5 CID 13 CID C9 C9 C 0 1 Y N N 28.853 51.396 30.141 2.739 -0.080 3.876 C9 CID 14 CID N4 N4 N 0 1 Y N N 28.517 52.537 30.781 1.598 -0.100 4.510 N4 CID 15 CID C1 C1 C 0 1 Y N N 27.517 53.091 30.049 0.595 -0.021 3.624 C1 CID 16 CID C2 C2 C 0 1 Y N N 27.188 52.196 28.952 1.156 0.047 2.357 C2 CID 17 CID C3 C3 C 0 1 Y N N 26.948 54.338 30.527 -0.851 -0.014 3.941 C3 CID 18 CID C8 C8 C 0 1 Y N N 27.002 54.614 31.947 -1.716 0.827 3.243 C8 CID 19 CID C13 C13 C 0 1 Y N N 26.323 55.752 32.508 -3.064 0.826 3.539 C13 CID 20 CID C17 C17 C 0 1 Y N N 25.649 56.685 31.651 -3.556 -0.001 4.534 C17 CID 21 CID CL19 CL19 CL 0 0 N N N 24.812 58.077 32.331 -5.252 0.006 4.906 CL19 CID 22 CID C12 C12 C 0 1 Y N N 25.671 56.474 30.231 -2.701 -0.839 5.230 C12 CID 23 CID C7 C7 C 0 1 Y N N 26.294 55.304 29.675 -1.353 -0.849 4.939 C7 CID 24 CID C11 C11 C 0 1 Y N N 28.350 49.954 28.405 3.673 0.047 1.734 C11 CID 25 CID S14 S14 S 0 1 Y N N 29.999 50.173 30.458 4.512 -0.124 4.017 S14 CID 26 CID C15 C15 C 0 1 Y N N 29.354 49.275 29.031 4.890 -0.013 2.275 C15 CID 27 CID H181 1H18 H 0 0 N N N 24.388 55.118 25.740 2.034 1.205 -2.109 H181 CID 28 CID H182 2H18 H 0 0 N N N 23.044 54.114 25.480 2.007 -0.570 -2.220 H182 CID 29 CID H10 H10 H 0 1 N N N 25.530 51.331 27.514 -0.624 0.152 1.121 H10 CID 30 CID H21 H21 H 0 1 N N N 23.648 57.025 27.025 0.620 -1.691 -3.864 H21 CID 31 CID H24 H24 H 0 1 N N N 21.319 53.958 30.330 -0.435 2.721 -5.784 H24 CID 32 CID H22 H22 H 0 1 N N N 22.388 52.996 28.259 0.680 2.564 -3.595 H22 CID 33 CID H8 H8 H 0 1 N N N 27.571 53.945 32.614 -1.333 1.476 2.469 H8 CID 34 CID H13 H13 H 0 1 N N N 26.319 55.910 33.600 -3.735 1.477 2.999 H13 CID 35 CID H12 H12 H 0 1 N N N 25.205 57.217 29.562 -3.091 -1.485 6.003 H12 CID 36 CID H7 H7 H 0 1 N N N 26.270 55.146 28.584 -0.687 -1.503 5.483 H7 CID 37 CID H11 H11 H 0 1 N N N 27.823 49.574 27.514 3.570 0.122 0.661 H11 CID 38 CID H15 H15 H 0 1 N N N 29.573 48.311 28.542 5.853 0.001 1.788 H15 CID 39 # 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 CID C20 C18 SING N N 1 CID C20 C21 SING Y N 2 CID C20 C22 DOUB Y N 3 CID C18 O16 SING N N 4 CID C18 H181 SING N N 5 CID C18 H182 SING N N 6 CID O16 N11 SING N N 7 CID N11 C10 DOUB N E 8 CID C10 C2 SING N N 9 CID C10 H10 SING N N 10 CID C21 C23 DOUB Y N 11 CID C21 H21 SING N N 12 CID C23 CL26 SING N N 13 CID C23 C25 SING Y N 14 CID C25 CL27 SING N N 15 CID C25 C24 DOUB Y N 16 CID C24 C22 SING Y N 17 CID C24 H24 SING N N 18 CID C22 H22 SING N N 19 CID N5 C9 SING Y N 20 CID N5 C2 SING Y N 21 CID N5 C11 SING Y N 22 CID C9 N4 DOUB Y N 23 CID C9 S14 SING Y N 24 CID N4 C1 SING Y N 25 CID C1 C2 DOUB Y N 26 CID C1 C3 SING Y N 27 CID C3 C8 SING Y N 28 CID C3 C7 DOUB Y N 29 CID C8 C13 DOUB Y N 30 CID C8 H8 SING N N 31 CID C13 C17 SING Y N 32 CID C13 H13 SING N N 33 CID C17 CL19 SING N N 34 CID C17 C12 DOUB Y N 35 CID C12 C7 SING Y N 36 CID C12 H12 SING N N 37 CID C7 H7 SING N N 38 CID C11 C15 DOUB Y N 39 CID C11 H11 SING N N 40 CID S14 C15 SING Y N 41 CID C15 H15 SING N N 42 # 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 CID SMILES ACDLabs 10.04 "Clc1ccc(cc1Cl)CO\N=C\c3n4ccsc4nc3c2ccc(Cl)cc2" CID SMILES_CANONICAL CACTVS 3.341 "Clc1ccc(cc1)c2nc3sccn3c2/C=N/OCc4ccc(Cl)c(Cl)c4" CID SMILES CACTVS 3.341 "Clc1ccc(cc1)c2nc3sccn3c2C=NOCc4ccc(Cl)c(Cl)c4" CID SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2c(n3ccsc3n2)\C=N\OCc4ccc(c(c4)Cl)Cl)Cl" CID SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2c(n3ccsc3n2)C=NOCc4ccc(c(c4)Cl)Cl)Cl" CID InChI InChI 1.03 "InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+" CID InChIKey InChI 1.03 ZQWBOKJVVYNKTL-AUEPDCJTSA-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 CID "SYSTEMATIC NAME" ACDLabs 10.04 "6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime" CID "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[6-(4-chlorophenyl)imidazo[2,3-b][1,3]thiazol-5-yl]-N-[(3,4-dichlorophenyl)methoxy]methanimine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CID "Create component" 2004-11-17 RCSB CID "Modify aromatic_flag" 2011-06-04 RCSB CID "Modify descriptor" 2011-06-04 RCSB #