data_AAZ # _chem_comp.id AAZ _chem_comp.name "N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-12-09 _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 435.496 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AAZ _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 ? _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 AAZ O4 O4 O 0 1 N N N -0.269 29.687 22.760 1.291 0.485 6.496 O4 AAZ 1 AAZ S3 S3 S 0 1 N N N -0.442 29.947 21.361 1.508 0.003 5.177 S3 AAZ 2 AAZ O5 O5 O 0 1 N N N 0.015 31.249 20.982 2.289 0.719 4.230 O5 AAZ 3 AAZ C2 C2 C 0 1 N N N -2.078 29.889 21.050 1.904 -1.766 5.168 C2 AAZ 4 AAZ C1 C1 C 0 1 N N N -2.348 29.786 19.562 3.298 -1.980 5.760 C1 AAZ 5 AAZ C6 C6 C 0 1 Y N N 0.365 28.747 20.608 -0.105 0.056 4.471 C6 AAZ 6 AAZ C7 C7 C 0 1 Y N N 0.035 27.430 20.923 -1.218 -0.035 5.287 C7 AAZ 7 AAZ C8 C8 C 0 1 Y N N 0.702 26.356 20.326 -2.487 0.006 4.740 C8 AAZ 8 AAZ C9 C9 C 0 1 Y N N 1.720 26.569 19.387 -2.647 0.140 3.370 C9 AAZ 9 AAZ O10 O10 O 0 1 N N N 2.383 25.525 18.779 -3.894 0.180 2.830 O10 AAZ 10 AAZ C11 C11 C 0 1 N N N 2.187 24.126 19.062 -4.817 0.064 3.915 C11 AAZ 11 AAZ C12 C12 C 0 1 Y N N 2.091 27.884 19.059 -1.526 0.233 2.547 C12 AAZ 12 AAZ C31 C31 C 0 1 Y N N 1.392 28.958 19.673 -0.256 0.196 3.105 C31 AAZ 13 AAZ N13 N13 N 0 1 N N N 2.995 28.084 18.037 -1.681 0.369 1.163 N13 AAZ 14 AAZ C14 C14 C 0 1 Y N N 2.898 29.097 17.173 -0.580 0.294 0.334 C14 AAZ 15 AAZ N15 N15 N 0 1 Y N N 3.782 29.474 16.239 0.635 -0.026 0.708 N15 AAZ 16 AAZ C16 C16 C 0 1 Y N N 3.353 30.549 15.681 1.440 0.002 -0.365 C16 AAZ 17 AAZ C17 C17 C 0 1 Y N N 2.179 30.926 16.222 0.687 0.363 -1.434 C17 AAZ 18 AAZ O18 O18 O 0 1 Y N N 1.786 29.996 17.219 -0.577 0.544 -0.984 O18 AAZ 19 AAZ C19 C19 C 0 1 Y N N 1.215 32.026 15.938 1.157 0.527 -2.825 C19 AAZ 20 AAZ C20 C20 C 0 1 Y N N 1.355 32.931 14.895 2.397 1.118 -3.080 C20 AAZ 21 AAZ C21 C21 C 0 1 Y N N 0.350 33.881 14.702 2.836 1.271 -4.379 C21 AAZ 22 AAZ C22 C22 C 0 1 Y N N -0.797 33.899 15.524 2.054 0.842 -5.434 C22 AAZ 23 AAZ C23 C23 C 0 1 Y N N -0.947 32.958 16.548 0.814 0.252 -5.193 C23 AAZ 24 AAZ C24 C24 C 0 1 Y N N 0.058 32.035 16.736 0.366 0.088 -3.886 C24 AAZ 25 AAZ C25 C25 C 0 1 Y N N -2.143 32.974 17.454 -0.023 -0.206 -6.328 C25 AAZ 26 AAZ C26 C26 C 0 1 Y N N -3.379 32.419 17.070 0.574 -0.831 -7.420 C26 AAZ 27 AAZ C27 C27 C 0 1 Y N N -4.468 32.488 17.938 -0.219 -1.253 -8.472 C27 AAZ 28 AAZ C28 C28 C 0 1 Y N N -4.306 33.094 19.188 -1.588 -1.036 -8.397 C28 AAZ 29 AAZ C29 C29 C 0 1 Y N N -3.070 33.641 19.542 -2.115 -0.410 -7.282 C29 AAZ 30 AAZ N30 N30 N 0 1 Y N N -2.025 33.568 18.685 -1.336 -0.022 -6.293 N30 AAZ 31 AAZ H21A 1H2 H 0 0 N N N -2.613 30.755 21.505 1.883 -2.138 4.144 H21A AAZ 32 AAZ H22A 2H2 H 0 0 N N N -2.574 29.066 21.615 1.169 -2.306 5.766 H22A AAZ 33 AAZ H11 1H1 H 0 1 N N N -1.813 28.920 19.107 3.537 -3.043 5.755 H11 AAZ 34 AAZ H12 2H1 H 0 1 N N N -3.443 29.747 19.354 4.033 -1.440 5.163 H12 AAZ 35 AAZ H13A 3H1 H 0 0 N N N -1.852 30.609 18.997 3.319 -1.608 6.785 H13A AAZ 36 AAZ H7 H7 H 0 1 N N N -0.766 27.235 21.656 -1.095 -0.140 6.355 H7 AAZ 37 AAZ H8 H8 H 0 1 N N N 0.421 25.325 20.600 -3.354 -0.066 5.380 H8 AAZ 38 AAZ H111 1H11 H 0 0 N N N 1.098 23.927 18.934 -5.836 0.092 3.529 H111 AAZ 39 AAZ H112 2H11 H 0 0 N N N 2.723 23.281 18.570 -4.651 -0.879 4.433 H112 AAZ 40 AAZ H113 3H11 H 0 0 N N N 2.338 24.001 20.160 -4.669 0.891 4.609 H113 AAZ 41 AAZ H31 H31 H 0 1 N N N 1.657 29.997 19.414 0.614 0.268 2.470 H31 AAZ 42 AAZ H13 H13 H 0 1 N N N 3.039 27.222 17.494 -2.563 0.516 0.785 H13 AAZ 43 AAZ H16 H16 H 0 1 N N N 3.901 31.062 14.873 2.497 -0.218 -0.376 H16 AAZ 44 AAZ H20 H20 H 0 1 N N N 2.240 32.896 14.238 3.013 1.455 -2.259 H20 AAZ 45 AAZ H21 H21 H 0 1 N N N 0.463 34.623 13.894 3.795 1.729 -4.572 H21 AAZ 46 AAZ H22 H22 H 0 1 N N N -1.584 34.656 15.365 2.404 0.965 -6.449 H22 AAZ 47 AAZ H24 H24 H 0 1 N N N -0.066 31.290 17.540 -0.592 -0.368 -3.695 H24 AAZ 48 AAZ H26 H26 H 0 1 N N N -3.494 31.930 16.088 1.643 -0.983 -7.446 H26 AAZ 49 AAZ H27 H27 H 0 1 N N N -5.444 32.069 17.640 0.215 -1.740 -9.332 H27 AAZ 50 AAZ H28 H28 H 0 1 N N N -5.152 33.141 19.894 -2.236 -1.354 -9.201 H28 AAZ 51 AAZ H29 H29 H 0 1 N N N -2.917 34.139 20.514 -3.180 -0.239 -7.221 H29 AAZ 52 # 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 AAZ O4 S3 DOUB N N 1 AAZ S3 O5 DOUB N N 2 AAZ S3 C2 SING N N 3 AAZ S3 C6 SING N N 4 AAZ C2 C1 SING N N 5 AAZ C2 H21A SING N N 6 AAZ C2 H22A SING N N 7 AAZ C1 H11 SING N N 8 AAZ C1 H12 SING N N 9 AAZ C1 H13A SING N N 10 AAZ C6 C7 DOUB Y N 11 AAZ C6 C31 SING Y N 12 AAZ C7 C8 SING Y N 13 AAZ C7 H7 SING N N 14 AAZ C8 C9 DOUB Y N 15 AAZ C8 H8 SING N N 16 AAZ C9 O10 SING N N 17 AAZ C9 C12 SING Y N 18 AAZ O10 C11 SING N N 19 AAZ C11 H111 SING N N 20 AAZ C11 H112 SING N N 21 AAZ C11 H113 SING N N 22 AAZ C12 C31 DOUB Y N 23 AAZ C12 N13 SING N N 24 AAZ C31 H31 SING N N 25 AAZ N13 C14 SING N N 26 AAZ N13 H13 SING N N 27 AAZ C14 N15 DOUB Y N 28 AAZ C14 O18 SING Y N 29 AAZ N15 C16 SING Y N 30 AAZ C16 C17 DOUB Y N 31 AAZ C16 H16 SING N N 32 AAZ C17 O18 SING Y N 33 AAZ C17 C19 SING Y N 34 AAZ C19 C20 DOUB Y N 35 AAZ C19 C24 SING Y N 36 AAZ C20 C21 SING Y N 37 AAZ C20 H20 SING N N 38 AAZ C21 C22 DOUB Y N 39 AAZ C21 H21 SING N N 40 AAZ C22 C23 SING Y N 41 AAZ C22 H22 SING N N 42 AAZ C23 C24 DOUB Y N 43 AAZ C23 C25 SING Y N 44 AAZ C24 H24 SING N N 45 AAZ C25 C26 DOUB Y N 46 AAZ C25 N30 SING Y N 47 AAZ C26 C27 SING Y N 48 AAZ C26 H26 SING N N 49 AAZ C27 C28 DOUB Y N 50 AAZ C27 H27 SING N N 51 AAZ C28 C29 SING Y N 52 AAZ C28 H28 SING N N 53 AAZ C29 N30 DOUB Y N 54 AAZ C29 H29 SING N N 55 # 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 AAZ SMILES ACDLabs 10.04 "O=S(=O)(c1cc(c(OC)cc1)Nc2ncc(o2)c4cccc(c3ncccc3)c4)CC" AAZ SMILES_CANONICAL CACTVS 3.341 "CC[S](=O)(=O)c1ccc(OC)c(Nc2oc(cn2)c3cccc(c3)c4ccccn4)c1" AAZ SMILES CACTVS 3.341 "CC[S](=O)(=O)c1ccc(OC)c(Nc2oc(cn2)c3cccc(c3)c4ccccn4)c1" AAZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCS(=O)(=O)c1ccc(c(c1)Nc2ncc(o2)c3cccc(c3)c4ccccn4)OC" AAZ SMILES "OpenEye OEToolkits" 1.5.0 "CCS(=O)(=O)c1ccc(c(c1)Nc2ncc(o2)c3cccc(c3)c4ccccn4)OC" AAZ InChI InChI 1.03 "InChI=1S/C23H21N3O4S/c1-3-31(27,28)18-10-11-21(29-2)20(14-18)26-23-25-15-22(30-23)17-8-6-7-16(13-17)19-9-4-5-12-24-19/h4-15H,3H2,1-2H3,(H,25,26)" AAZ InChIKey InChI 1.03 HTIZPBXCJPQDEM-UHFFFAOYSA-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 AAZ "SYSTEMATIC NAME" ACDLabs 10.04 "N-[5-(ethylsulfonyl)-2-methoxyphenyl]-5-(3-pyridin-2-ylphenyl)-1,3-oxazol-2-amine" AAZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(5-ethylsulfonyl-2-methoxy-phenyl)-5-(3-pyridin-2-ylphenyl)-1,3-oxazol-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AAZ "Create component" 2004-12-09 RCSB AAZ "Modify aromatic_flag" 2011-06-04 RCSB AAZ "Modify descriptor" 2011-06-04 RCSB #