data_2WJ # _chem_comp.id 2WJ _chem_comp.name "N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 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 2014-03-11 _chem_comp.pdbx_modified_date 2014-05-09 _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 269.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2WJ _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 4PS7 _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 2WJ C1 C1 C 0 1 N N N 14.359 62.731 23.425 6.504 0.168 0.000 C1 2WJ 1 2WJ C2 C2 C 0 1 N N N 15.819 62.703 23.042 5.010 0.370 0.001 C2 2WJ 2 2WJ O3 O3 O 0 1 N N N 16.210 63.475 22.195 4.550 1.492 0.001 O3 2WJ 3 2WJ N4 N4 N 0 1 N N N 16.658 61.825 23.661 4.186 -0.697 0.001 N4 2WJ 4 2WJ C5 C5 C 0 1 Y N N 18.016 61.634 23.412 2.813 -0.512 0.001 C5 2WJ 5 2WJ N6 N6 N 0 1 Y N N 18.741 60.778 24.069 2.226 0.635 0.001 N6 2WJ 6 2WJ C7 C7 C 0 1 Y N N 20.028 60.660 23.727 0.880 0.655 0.001 C7 2WJ 7 2WJ C8 C8 C 0 1 Y N N 21.009 59.816 24.263 0.014 1.770 0.001 C8 2WJ 8 2WJ C9 C9 C 0 1 Y N N 22.289 59.833 23.765 -1.335 1.603 0.000 C9 2WJ 9 2WJ C10 C10 C 0 1 Y N N 22.637 60.694 22.718 -1.893 0.322 0.001 C10 2WJ 10 2WJ C11 C11 C 0 1 Y N N 21.677 61.538 22.185 -1.063 -0.791 0.001 C11 2WJ 11 2WJ C12 C12 C 0 1 Y N N 20.388 61.529 22.680 0.318 -0.627 0.001 C12 2WJ 12 2WJ S13 S13 S 0 1 Y N N 18.980 62.473 22.190 1.626 -1.808 -0.006 S13 2WJ 13 2WJ C14 C14 C 0 1 Y N N 23.997 60.710 22.130 -3.367 0.151 0.001 C14 2WJ 14 2WJ C15 C15 C 0 1 Y N N 24.182 61.229 20.823 -4.211 1.266 -0.005 C15 2WJ 15 2WJ C16 C16 C 0 1 Y N N 25.458 61.220 20.248 -5.578 1.054 -0.004 C16 2WJ 16 2WJ C17 C17 C 0 1 Y N N 26.515 60.691 20.966 -6.062 -0.242 0.002 C17 2WJ 17 2WJ N18 N18 N 0 1 Y N N 26.290 60.191 22.176 -5.241 -1.274 0.008 N18 2WJ 18 2WJ C19 C19 C 0 1 Y N N 25.102 60.166 22.774 -3.932 -1.122 0.002 C19 2WJ 19 2WJ H1 H1 H 0 1 N N N 13.839 63.501 22.836 6.863 0.120 -1.028 H1 2WJ 20 2WJ H2 H2 H 0 1 N N N 13.908 61.748 23.223 6.983 1.002 0.514 H2 2WJ 21 2WJ H3 H3 H 0 1 N N N 14.265 62.964 24.496 6.745 -0.762 0.514 H3 2WJ 22 2WJ H4 H4 H 0 1 N N N 16.253 61.253 24.375 4.555 -1.594 0.001 H4 2WJ 23 2WJ H5 H5 H 0 1 N N N 20.757 59.148 25.073 0.428 2.768 0.001 H5 2WJ 24 2WJ H6 H6 H 0 1 N N N 23.035 59.175 24.186 -1.981 2.468 -0.000 H6 2WJ 25 2WJ H7 H7 H 0 1 N N N 21.938 62.207 21.378 -1.489 -1.784 0.002 H7 2WJ 26 2WJ H8 H8 H 0 1 N N N 23.342 61.629 20.274 -3.806 2.267 -0.009 H8 2WJ 27 2WJ H9 H9 H 0 1 N N N 25.615 61.621 19.257 -6.261 1.891 -0.008 H9 2WJ 28 2WJ H10 H10 H 0 1 N N N 27.511 60.684 20.548 -7.129 -0.412 0.003 H10 2WJ 29 2WJ H11 H11 H 0 1 N N N 24.997 59.725 23.754 -3.293 -1.992 0.001 H11 2WJ 30 # 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 2WJ C16 C15 DOUB Y N 1 2WJ C16 C17 SING Y N 2 2WJ C15 C14 SING Y N 3 2WJ C17 N18 DOUB Y N 4 2WJ C14 C10 SING N N 5 2WJ C14 C19 DOUB Y N 6 2WJ N18 C19 SING Y N 7 2WJ C11 C12 DOUB Y N 8 2WJ C11 C10 SING Y N 9 2WJ S13 C12 SING Y N 10 2WJ S13 C5 SING Y N 11 2WJ O3 C2 DOUB N N 12 2WJ C12 C7 SING Y N 13 2WJ C10 C9 DOUB Y N 14 2WJ C2 C1 SING N N 15 2WJ C2 N4 SING N N 16 2WJ C5 N4 SING N N 17 2WJ C5 N6 DOUB Y N 18 2WJ C7 N6 SING Y N 19 2WJ C7 C8 DOUB Y N 20 2WJ C9 C8 SING Y N 21 2WJ C1 H1 SING N N 22 2WJ C1 H2 SING N N 23 2WJ C1 H3 SING N N 24 2WJ N4 H4 SING N N 25 2WJ C8 H5 SING N N 26 2WJ C9 H6 SING N N 27 2WJ C11 H7 SING N N 28 2WJ C15 H8 SING N N 29 2WJ C16 H9 SING N N 30 2WJ C17 H10 SING N N 31 2WJ C19 H11 SING N N 32 # 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 2WJ SMILES ACDLabs 12.01 "O=C(Nc1nc2ccc(cc2s1)c3cccnc3)C" 2WJ InChI InChI 1.03 "InChI=1S/C14H11N3OS/c1-9(18)16-14-17-12-5-4-10(7-13(12)19-14)11-3-2-6-15-8-11/h2-8H,1H3,(H,16,17,18)" 2WJ InChIKey InChI 1.03 IRENWYOEYVTIRD-UHFFFAOYSA-N 2WJ SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1sc2cc(ccc2n1)c3cccnc3" 2WJ SMILES CACTVS 3.385 "CC(=O)Nc1sc2cc(ccc2n1)c3cccnc3" 2WJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1nc2ccc(cc2s1)c3cccnc3" 2WJ SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1nc2ccc(cc2s1)c3cccnc3" # 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 2WJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide" 2WJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2WJ "Create component" 2014-03-11 RCSB 2WJ "Initial release" 2014-05-14 RCSB #