data_2WK # _chem_comp.id 2WK _chem_comp.name "N-[6-(5,6-dimethoxypyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 N3 O3 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 329.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2WK _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 4PS8 _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 2WK C1 C1 C 0 1 N N N 14.162 62.842 23.667 7.756 0.267 -0.002 C1 2WK 1 2WK C2 C2 C 0 1 N N N 15.610 62.852 23.304 6.257 0.421 -0.001 C2 2WK 2 2WK O3 O3 O 0 1 N N N 15.980 63.708 22.517 5.761 1.528 0.000 O3 2WK 3 2WK N4 N4 N 0 1 N N N 16.413 61.923 23.896 5.467 -0.671 -0.001 N4 2WK 4 2WK C5 C5 C 0 1 Y N N 17.770 61.714 23.655 4.089 -0.530 0.001 C5 2WK 5 2WK N6 N6 N 0 1 Y N N 18.485 60.776 24.193 3.466 0.598 0.001 N6 2WK 6 2WK C7 C7 C 0 1 Y N N 19.769 60.684 23.782 2.119 0.574 0.002 C7 2WK 7 2WK C8 C8 C 0 1 Y N N 20.779 59.777 24.183 1.218 1.662 0.003 C8 2WK 8 2WK C9 C9 C 0 1 Y N N 22.033 59.846 23.659 -0.125 1.452 0.004 C9 2WK 9 2WK C10 C10 C 0 1 Y N N 22.379 60.819 22.703 -0.642 0.153 0.004 C10 2WK 10 2WK C11 C11 C 0 1 Y N N 21.411 61.712 22.275 0.223 -0.933 0.003 C11 2WK 11 2WK C12 C12 C 0 1 Y N N 20.127 61.646 22.818 1.599 -0.725 0.002 C12 2WK 12 2WK S13 S13 S 0 1 Y N N 18.721 62.641 22.493 2.944 -1.863 -0.006 S13 2WK 13 2WK C14 C14 C 0 1 Y N N 23.729 60.817 22.089 -2.109 -0.064 0.007 C14 2WK 14 2WK C15 C15 C 0 1 Y N N 23.842 61.277 20.766 -2.988 1.026 0.002 C15 2WK 15 2WK C16 C16 C 0 1 Y N N 25.083 61.244 20.137 -4.350 0.772 -0.001 C16 2WK 16 2WK C17 C17 C 0 1 Y N N 26.194 60.695 20.827 -4.794 -0.550 -0.000 C17 2WK 17 2WK N18 N18 N 0 1 Y N N 26.037 60.231 22.074 -3.935 -1.554 0.004 N18 2WK 18 2WK C19 C19 C 0 1 Y N N 24.864 60.261 22.703 -2.632 -1.354 0.007 C19 2WK 19 2WK O20 O20 O 0 1 N N N 27.432 60.648 20.240 -6.127 -0.808 -0.004 O20 2WK 20 2WK C21 C21 C 0 1 N N N 28.136 59.406 20.255 -6.522 -2.182 -0.003 C21 2WK 21 2WK O22 O22 O 0 1 N N N 25.175 61.716 18.864 -5.241 1.799 -0.005 O22 2WK 22 2WK C23 C23 C 0 1 N N N 25.148 63.123 18.624 -4.705 3.124 -0.005 C23 2WK 23 2WK H1 H1 H 0 1 N N N 13.644 63.653 23.134 8.064 -0.281 -0.893 H1 2WK 24 2WK H2 H2 H 0 1 N N N 13.720 61.876 23.383 8.222 1.253 -0.002 H2 2WK 25 2WK H3 H3 H 0 1 N N N 14.055 62.989 24.752 8.066 -0.281 0.887 H3 2WK 26 2WK H4 H4 H 0 1 N N N 15.983 61.328 24.575 5.864 -1.556 -0.001 H4 2WK 27 2WK H5 H5 H 0 1 N N N 20.551 59.018 24.917 1.601 2.672 0.003 H5 2WK 28 2WK H6 H6 H 0 1 N N N 22.780 59.137 23.984 -0.798 2.296 0.005 H6 2WK 29 2WK H7 H7 H 0 1 N N N 21.648 62.454 21.527 -0.171 -1.938 0.004 H7 2WK 30 2WK H8 H8 H 0 1 N N N 22.975 61.652 20.243 -2.613 2.039 0.002 H8 2WK 31 2WK H9 H9 H 0 1 N N N 24.784 59.852 23.699 -1.962 -2.201 0.006 H9 2WK 32 2WK H10 H10 H 0 1 N N N 29.106 59.527 19.750 -7.610 -2.247 -0.006 H10 2WK 33 2WK H11 H11 H 0 1 N N N 28.302 59.091 21.296 -6.126 -2.674 -0.891 H11 2WK 34 2WK H12 H12 H 0 1 N N N 27.543 58.642 19.731 -6.130 -2.671 0.889 H12 2WK 35 2WK H13 H13 H 0 1 N N N 25.233 63.313 17.544 -5.522 3.846 -0.008 H13 2WK 36 2WK H14 H14 H 0 1 N N N 24.201 63.540 18.996 -4.095 3.269 0.887 H14 2WK 37 2WK H15 H15 H 0 1 N N N 25.989 63.600 19.148 -4.090 3.267 -0.893 H15 2WK 38 # 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 2WK C23 O22 SING N N 1 2WK O22 C16 SING N N 2 2WK C16 C15 DOUB Y N 3 2WK C16 C17 SING Y N 4 2WK O20 C21 SING N N 5 2WK O20 C17 SING N N 6 2WK C15 C14 SING Y N 7 2WK C17 N18 DOUB Y N 8 2WK N18 C19 SING Y N 9 2WK C14 C19 DOUB Y N 10 2WK C14 C10 SING N N 11 2WK C11 C10 DOUB Y N 12 2WK C11 C12 SING Y N 13 2WK S13 C12 SING Y N 14 2WK S13 C5 SING Y N 15 2WK O3 C2 DOUB N N 16 2WK C10 C9 SING Y N 17 2WK C12 C7 DOUB Y N 18 2WK C2 C1 SING N N 19 2WK C2 N4 SING N N 20 2WK C5 N4 SING N N 21 2WK C5 N6 DOUB Y N 22 2WK C9 C8 DOUB Y N 23 2WK C7 C8 SING Y N 24 2WK C7 N6 SING Y N 25 2WK C1 H1 SING N N 26 2WK C1 H2 SING N N 27 2WK C1 H3 SING N N 28 2WK N4 H4 SING N N 29 2WK C8 H5 SING N N 30 2WK C9 H6 SING N N 31 2WK C11 H7 SING N N 32 2WK C15 H8 SING N N 33 2WK C19 H9 SING N N 34 2WK C21 H10 SING N N 35 2WK C21 H11 SING N N 36 2WK C21 H12 SING N N 37 2WK C23 H13 SING N N 38 2WK C23 H14 SING N N 39 2WK C23 H15 SING N N 40 # 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 2WK SMILES ACDLabs 12.01 "O=C(Nc1nc2ccc(cc2s1)c3cc(OC)c(OC)nc3)C" 2WK InChI InChI 1.03 "InChI=1S/C16H15N3O3S/c1-9(20)18-16-19-12-5-4-10(7-14(12)23-16)11-6-13(21-2)15(22-3)17-8-11/h4-8H,1-3H3,(H,18,19,20)" 2WK InChIKey InChI 1.03 LDXCGIQCCYUSHC-UHFFFAOYSA-N 2WK SMILES_CANONICAL CACTVS 3.385 "COc1cc(cnc1OC)c2ccc3nc(NC(C)=O)sc3c2" 2WK SMILES CACTVS 3.385 "COc1cc(cnc1OC)c2ccc3nc(NC(C)=O)sc3c2" 2WK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1nc2ccc(cc2s1)c3cc(c(nc3)OC)OC" 2WK SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1nc2ccc(cc2s1)c3cc(c(nc3)OC)OC" # 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 2WK "SYSTEMATIC NAME" ACDLabs 12.01 "N-[6-(5,6-dimethoxypyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide" 2WK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[6-(5,6-dimethoxypyridin-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 2WK "Create component" 2014-03-11 RCSB 2WK "Initial release" 2014-05-14 RCSB #