data_0MN # _chem_comp.id 0MN _chem_comp.name "N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H18 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-02 _chem_comp.pdbx_modified_date 2013-04-03 _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 390.455 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0MN _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 4DW6 _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 0MN O3 O3 O 0 1 N N N 27.944 -12.951 -7.683 1.689 -0.562 0.057 O3 0MN 1 0MN C8 C8 C 0 1 N N N 28.189 -13.397 -6.500 2.016 0.586 0.269 C8 0MN 2 0MN C7 C7 C 0 1 N N N 28.820 -14.722 -6.287 3.475 0.964 0.285 C7 0MN 3 0MN O2 O2 O 0 1 N N N 29.017 -15.361 -7.589 4.270 -0.195 0.027 O2 0MN 4 0MN C6 C6 C 0 1 Y N N 29.883 -16.448 -7.706 5.618 -0.026 0.007 C6 0MN 5 0MN C5 C5 C 0 1 Y N N 30.444 -17.092 -6.606 6.164 1.230 0.230 C5 0MN 6 0MN C4 C4 C 0 1 Y N N 31.275 -18.228 -6.773 7.535 1.402 0.210 C4 0MN 7 0MN C3 C3 C 0 1 Y N N 31.678 -18.687 -8.050 8.366 0.325 -0.034 C3 0MN 8 0MN C22 C22 C 0 1 Y N N 30.292 -16.845 -8.961 6.450 -1.110 -0.232 C22 0MN 9 0MN C2 C2 C 0 1 Y N N 31.161 -17.946 -9.136 7.824 -0.933 -0.258 C2 0MN 10 0MN O1 O1 O 0 1 N N N 31.434 -18.294 -10.453 8.642 -1.993 -0.492 O1 0MN 11 0MN C1 C1 C 0 1 N N N 32.369 -19.359 -10.762 10.048 -1.738 -0.505 C1 0MN 12 0MN N1 N1 N 0 1 N N N 27.846 -12.805 -5.372 1.074 1.526 0.484 N1 0MN 13 0MN C9 C9 C 0 1 Y N N 27.717 -11.478 -5.152 -0.279 1.198 0.368 C9 0MN 14 0MN C14 C14 C 0 1 Y N N 27.478 -10.569 -6.179 -0.724 -0.060 0.758 C14 0MN 15 0MN C13 C13 C 0 1 Y N N 27.404 -9.240 -5.818 -2.057 -0.387 0.646 C13 0MN 16 0MN C12 C12 C 0 1 Y N N 27.495 -8.770 -4.490 -2.963 0.547 0.138 C12 0MN 17 0MN C11 C11 C 0 1 Y N N 27.679 -9.662 -3.461 -2.513 1.810 -0.253 C11 0MN 18 0MN C10 C10 C 0 1 Y N N 27.805 -11.014 -3.805 -1.179 2.132 -0.132 C10 0MN 19 0MN C15 C15 C 0 1 Y N N 27.429 -7.394 -4.263 -4.394 0.200 0.015 C15 0MN 20 0MN S S S 0 1 Y N N 27.447 -6.723 -2.626 -5.638 1.276 -0.604 S 0MN 21 0MN C21 C21 C 0 1 Y N N 27.424 -5.171 -3.188 -6.858 0.030 -0.356 C21 0MN 22 0MN C16 C16 C 0 1 Y N N 27.343 -5.100 -4.610 -6.231 -1.103 0.176 C16 0MN 23 0MN N2 N2 N 0 1 Y N N 27.325 -6.379 -5.172 -4.907 -0.938 0.343 N2 0MN 24 0MN C20 C20 C 0 1 Y N N 27.426 -4.007 -2.399 -8.230 0.025 -0.597 C20 0MN 25 0MN C19 C19 C 0 1 Y N N 27.352 -2.745 -3.050 -8.977 -1.096 -0.311 C19 0MN 26 0MN C18 C18 C 0 1 Y N N 27.265 -2.642 -4.447 -8.363 -2.223 0.217 C18 0MN 27 0MN C17 C17 C 0 1 Y N N 27.246 -3.828 -5.217 -7.023 -2.238 0.457 C17 0MN 28 0MN H1 H1 H 0 1 N N N 28.166 -15.348 -5.662 3.665 1.713 -0.484 H1 0MN 29 0MN H2 H2 H 0 1 N N N 29.791 -14.594 -5.787 3.734 1.372 1.262 H2 0MN 30 0MN H3 H3 H 0 1 N N N 30.243 -16.721 -5.612 5.517 2.073 0.421 H3 0MN 31 0MN H4 H4 H 0 1 N N N 31.612 -18.761 -5.896 7.958 2.381 0.383 H4 0MN 32 0MN H5 H5 H 0 1 N N N 32.330 -19.538 -8.184 9.437 0.462 -0.050 H5 0MN 33 0MN H6 H6 H 0 1 N N N 29.942 -16.304 -9.828 6.027 -2.089 -0.402 H6 0MN 34 0MN H7 H7 H 0 1 N N N 32.444 -19.477 -11.853 10.278 -1.013 -1.285 H7 0MN 35 0MN H8 H8 H 0 1 N N N 33.358 -19.109 -10.351 10.354 -1.340 0.463 H8 0MN 36 0MN H9 H9 H 0 1 N N N 32.014 -20.299 -10.315 10.584 -2.666 -0.702 H9 0MN 37 0MN H10 H10 H 0 1 N N N 27.661 -13.405 -4.594 1.336 2.430 0.719 H10 0MN 38 0MN H11 H11 H 0 1 N N N 27.357 -10.888 -7.204 -0.023 -0.783 1.151 H11 0MN 39 0MN H12 H12 H 0 1 N N N 27.267 -8.511 -6.603 -2.402 -1.364 0.949 H12 0MN 40 0MN H13 H13 H 0 1 N N N 27.724 -9.335 -2.433 -3.211 2.535 -0.646 H13 0MN 41 0MN H14 H14 H 0 1 N N N 27.976 -11.735 -3.019 -0.831 3.110 -0.430 H14 0MN 42 0MN H15 H15 H 0 1 N N N 27.482 -4.070 -1.322 -8.709 0.902 -1.007 H15 0MN 43 0MN H16 H16 H 0 1 N N N 27.363 -1.844 -2.455 -10.041 -1.098 -0.497 H16 0MN 44 0MN H17 H17 H 0 1 N N N 27.214 -1.675 -4.925 -8.955 -3.098 0.439 H17 0MN 45 0MN H18 H18 H 0 1 N N N 27.155 -3.760 -6.291 -6.562 -3.124 0.868 H18 0MN 46 # 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 0MN C1 O1 SING N N 1 0MN O1 C2 SING N N 2 0MN C2 C22 DOUB Y N 3 0MN C2 C3 SING Y N 4 0MN C22 C6 SING Y N 5 0MN C3 C4 DOUB Y N 6 0MN C6 O2 SING N N 7 0MN C6 C5 DOUB Y N 8 0MN O3 C8 DOUB N N 9 0MN O2 C7 SING N N 10 0MN C4 C5 SING Y N 11 0MN C8 C7 SING N N 12 0MN C8 N1 SING N N 13 0MN C14 C13 DOUB Y N 14 0MN C14 C9 SING Y N 15 0MN C13 C12 SING Y N 16 0MN N1 C9 SING N N 17 0MN C17 C16 DOUB Y N 18 0MN C17 C18 SING Y N 19 0MN N2 C16 SING Y N 20 0MN N2 C15 DOUB Y N 21 0MN C9 C10 DOUB Y N 22 0MN C16 C21 SING Y N 23 0MN C12 C15 SING N N 24 0MN C12 C11 DOUB Y N 25 0MN C18 C19 DOUB Y N 26 0MN C15 S SING Y N 27 0MN C10 C11 SING Y N 28 0MN C21 S SING Y N 29 0MN C21 C20 DOUB Y N 30 0MN C19 C20 SING Y N 31 0MN C7 H1 SING N N 32 0MN C7 H2 SING N N 33 0MN C5 H3 SING N N 34 0MN C4 H4 SING N N 35 0MN C3 H5 SING N N 36 0MN C22 H6 SING N N 37 0MN C1 H7 SING N N 38 0MN C1 H8 SING N N 39 0MN C1 H9 SING N N 40 0MN N1 H10 SING N N 41 0MN C14 H11 SING N N 42 0MN C13 H12 SING N N 43 0MN C11 H13 SING N N 44 0MN C10 H14 SING N N 45 0MN C20 H15 SING N N 46 0MN C19 H16 SING N N 47 0MN C18 H17 SING N N 48 0MN C17 H18 SING N N 49 # 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 0MN SMILES ACDLabs 12.01 "O=C(Nc3ccc(c1nc2ccccc2s1)cc3)COc4cccc(OC)c4" 0MN InChI InChI 1.03 "InChI=1S/C22H18N2O3S/c1-26-17-5-4-6-18(13-17)27-14-21(25)23-16-11-9-15(10-12-16)22-24-19-7-2-3-8-20(19)28-22/h2-13H,14H2,1H3,(H,23,25)" 0MN InChIKey InChI 1.03 FYJKPCFYYJGKDO-UHFFFAOYSA-N 0MN SMILES_CANONICAL CACTVS 3.370 "COc1cccc(OCC(=O)Nc2ccc(cc2)c3sc4ccccc4n3)c1" 0MN SMILES CACTVS 3.370 "COc1cccc(OCC(=O)Nc2ccc(cc2)c3sc4ccccc4n3)c1" 0MN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cccc(c1)OCC(=O)Nc2ccc(cc2)c3nc4ccccc4s3" 0MN SMILES "OpenEye OEToolkits" 1.7.6 "COc1cccc(c1)OCC(=O)Nc2ccc(cc2)c3nc4ccccc4s3" # 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 0MN "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy)acetamide" 0MN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy)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 0MN "Create component" 2012-03-02 RCSB 0MN "Modify name" 2013-04-03 RCSB #