data_4UJ # _chem_comp.id 4UJ _chem_comp.name "2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 Cl 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 2015-05-29 _chem_comp.pdbx_modified_date 2016-04-08 _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 314.789 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4UJ _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 5BQG _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 4UJ C7 C1 C 0 1 Y N N 10.432 13.131 34.314 5.507 2.044 -0.001 C7 4UJ 1 4UJ C6 C2 C 0 1 Y N N 11.684 12.610 34.593 5.508 0.660 -0.004 C6 4UJ 2 4UJ C1 C3 C 0 1 Y N N 17.099 17.523 30.731 -2.469 -1.669 0.009 C1 4UJ 3 4UJ N1 N1 N 0 1 N N N 14.011 15.660 31.822 0.657 0.607 0.006 N1 4UJ 4 4UJ C5 C4 C 0 1 Y N N 12.816 13.319 34.221 4.314 -0.034 -0.004 C5 4UJ 5 4UJ C4 C5 C 0 1 Y N N 12.721 14.545 33.564 3.104 0.665 0.001 C4 4UJ 6 4UJ C3 C6 C 0 1 N N N 13.928 15.333 33.157 1.822 -0.070 0.002 C3 4UJ 7 4UJ C2 C7 C 0 1 Y N N 15.088 16.313 31.260 -0.547 -0.083 0.007 C2 4UJ 8 4UJ CL CL1 CL 0 0 N N N 14.368 12.637 34.591 4.317 -1.770 -0.009 CL 4UJ 9 4UJ C8 C8 C 0 1 Y N N 10.314 14.344 33.666 4.312 2.741 0.009 C8 4UJ 10 4UJ C9 C9 C 0 1 Y N N 11.446 15.051 33.296 3.112 2.061 0.005 C9 4UJ 11 4UJ O O1 O 0 1 N N N 14.784 15.653 33.976 1.819 -1.286 -0.001 O 4UJ 12 4UJ S S1 S 0 1 Y N N 16.353 17.039 32.198 -0.715 -1.837 0.004 S 4UJ 13 4UJ N N2 N 0 1 Y N N 15.212 16.425 29.959 -1.724 0.462 0.003 N 4UJ 14 4UJ C C10 C 0 1 Y N N 16.381 17.128 29.649 -2.766 -0.357 0.007 C 4UJ 15 4UJ C10 C11 C 0 1 Y N N 16.733 17.379 28.239 -4.164 0.139 0.002 C10 4UJ 16 4UJ C15 C12 C 0 1 Y N N 17.685 18.342 27.905 -4.420 1.509 -0.007 C15 4UJ 17 4UJ C14 C13 C 0 1 Y N N 18.015 18.575 26.580 -5.722 1.965 -0.012 C14 4UJ 18 4UJ C13 C14 C 0 1 Y N N 17.405 17.854 25.573 -6.773 1.066 -0.008 C13 4UJ 19 4UJ C12 C15 C 0 1 Y N N 16.461 16.897 25.890 -6.525 -0.295 0.001 C12 4UJ 20 4UJ C11 C16 C 0 1 Y N N 16.125 16.658 27.212 -5.227 -0.763 0.001 C11 4UJ 21 4UJ H1 H1 H 0 1 N N N 9.545 12.587 34.604 6.443 2.582 -0.002 H1 4UJ 22 4UJ H2 H2 H 0 1 N N N 11.778 11.659 35.096 6.444 0.122 -0.008 H2 4UJ 23 4UJ H3 H3 H 0 1 N N N 18.026 18.074 30.675 -3.183 -2.480 0.008 H3 4UJ 24 4UJ H4 H4 H 0 1 N N N 13.248 15.410 31.227 0.660 1.577 0.009 H4 4UJ 25 4UJ H5 H5 H 0 1 N N N 9.335 14.743 33.447 4.319 3.821 0.012 H5 4UJ 26 4UJ H6 H6 H 0 1 N N N 11.343 16.002 32.796 2.180 2.608 0.008 H6 4UJ 27 4UJ H7 H7 H 0 1 N N N 18.169 18.910 28.686 -3.600 2.213 -0.010 H7 4UJ 28 4UJ H8 H8 H 0 1 N N N 18.753 19.324 26.334 -5.922 3.027 -0.019 H8 4UJ 29 4UJ H9 H9 H 0 1 N N N 17.665 18.038 24.541 -7.791 1.427 -0.008 H9 4UJ 30 4UJ H10 H10 H 0 1 N N N 15.983 16.332 25.103 -7.349 -0.993 0.004 H10 4UJ 31 4UJ H11 H11 H 0 1 N N N 15.386 15.907 27.449 -5.034 -1.826 0.008 H11 4UJ 32 # 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 4UJ C13 C12 DOUB Y N 1 4UJ C13 C14 SING Y N 2 4UJ C12 C11 SING Y N 3 4UJ C14 C15 DOUB Y N 4 4UJ C11 C10 DOUB Y N 5 4UJ C15 C10 SING Y N 6 4UJ C10 C SING N N 7 4UJ C N SING Y N 8 4UJ C C1 DOUB Y N 9 4UJ N C2 DOUB Y N 10 4UJ C1 S SING Y N 11 4UJ C2 N1 SING N N 12 4UJ C2 S SING Y N 13 4UJ N1 C3 SING N N 14 4UJ C3 C4 SING N N 15 4UJ C3 O DOUB N N 16 4UJ C9 C4 DOUB Y N 17 4UJ C9 C8 SING Y N 18 4UJ C4 C5 SING Y N 19 4UJ C8 C7 DOUB Y N 20 4UJ C5 CL SING N N 21 4UJ C5 C6 DOUB Y N 22 4UJ C7 C6 SING Y N 23 4UJ C7 H1 SING N N 24 4UJ C6 H2 SING N N 25 4UJ C1 H3 SING N N 26 4UJ N1 H4 SING N N 27 4UJ C8 H5 SING N N 28 4UJ C9 H6 SING N N 29 4UJ C15 H7 SING N N 30 4UJ C14 H8 SING N N 31 4UJ C13 H9 SING N N 32 4UJ C12 H10 SING N N 33 4UJ C11 H11 SING N N 34 # 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 4UJ SMILES ACDLabs 12.01 "c3cc(Cl)c(C(Nc1scc(n1)c2ccccc2)=O)cc3" 4UJ InChI InChI 1.03 "InChI=1S/C16H11ClN2OS/c17-13-9-5-4-8-12(13)15(20)19-16-18-14(10-21-16)11-6-2-1-3-7-11/h1-10H,(H,18,19,20)" 4UJ InChIKey InChI 1.03 FXJFKYBQUTVGOL-UHFFFAOYSA-N 4UJ SMILES_CANONICAL CACTVS 3.385 "Clc1ccccc1C(=O)Nc2scc(n2)c3ccccc3" 4UJ SMILES CACTVS 3.385 "Clc1ccccc1C(=O)Nc2scc(n2)c3ccccc3" 4UJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2csc(n2)NC(=O)c3ccccc3Cl" 4UJ SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2csc(n2)NC(=O)c3ccccc3Cl" # 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 4UJ "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide" 4UJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-chloranyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4UJ "Create component" 2015-05-29 RCSB 4UJ "Initial release" 2016-04-13 RCSB #