data_EUY # _chem_comp.id EUY _chem_comp.name "(2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{2-oxo-4-[4-(2H-1,2,3-triazol-2-yl)phenyl]pyridin-1(2H)-yl}butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-02 _chem_comp.pdbx_modified_date 2019-02-08 _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 431.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EUY _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 6CAX _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 EUY C10 C1 C 0 1 N N N -2.479 10.940 11.834 0.143 0.058 -1.527 C10 EUY 1 EUY C12 C2 C 0 1 Y N N -5.615 12.454 13.324 -3.352 0.195 -0.121 C12 EUY 2 EUY C13 C3 C 0 1 Y N N -6.861 12.763 12.806 -4.180 1.318 -0.091 C13 EUY 3 EUY C14 C4 C 0 1 Y N N -7.717 13.593 13.500 -5.542 1.163 0.049 C14 EUY 4 EUY C15 C5 C 0 1 Y N N -7.351 14.109 14.733 -6.091 -0.108 0.160 C15 EUY 5 EUY C16 C6 C 0 1 Y N N -6.103 13.803 15.253 -5.269 -1.228 0.130 C16 EUY 6 EUY C17 C7 C 0 1 Y N N -5.239 12.987 14.551 -3.906 -1.080 -0.010 C17 EUY 7 EUY C01 C8 C 0 1 N N N 0.472 7.271 10.268 4.743 -0.168 -1.859 C01 EUY 8 EUY C02 C9 C 0 1 N N R -0.945 6.746 10.486 4.498 -0.265 -0.352 C02 EUY 9 EUY C03 C10 C 0 1 N N N -1.890 7.761 11.168 2.996 -0.375 -0.085 C03 EUY 10 EUY C04 C11 C 0 1 N N N -2.205 9.007 10.336 2.282 0.839 -0.683 C04 EUY 11 EUY C06 C12 C 0 1 N N N -4.406 9.717 11.105 0.209 1.133 0.569 C06 EUY 12 EUY C07 C13 C 0 1 N N N -5.243 10.499 11.799 -1.124 0.994 0.727 C07 EUY 13 EUY C08 C14 C 0 1 N N N -4.697 11.578 12.568 -1.888 0.357 -0.277 C08 EUY 14 EUY C09 C15 C 0 1 N N N -3.363 11.790 12.577 -1.243 -0.112 -1.412 C09 EUY 15 EUY C20 C16 C 0 1 Y N N -9.946 16.120 15.852 -9.526 0.214 0.490 C20 EUY 16 EUY C21 C17 C 0 1 Y N N -9.023 16.210 16.920 -9.368 -1.175 0.527 C21 EUY 17 EUY C23 C18 C 0 1 N N N -1.565 6.106 9.269 5.196 -1.485 0.193 C23 EUY 18 EUY C28 C19 C 0 1 N N N -2.339 4.872 12.355 4.636 0.958 2.184 C28 EUY 19 EUY N05 N1 N 0 1 N N N -3.057 9.926 11.107 0.833 0.669 -0.546 N05 EUY 20 EUY N18 N2 N 0 1 Y N N -8.239 14.955 15.415 -7.476 -0.262 0.302 N18 EUY 21 EUY N19 N3 N 0 1 Y N N -9.448 15.332 14.921 -8.317 0.709 0.350 N19 EUY 22 EUY N22 N4 N 0 1 Y N N -7.962 15.483 16.640 -8.078 -1.393 0.411 N22 EUY 23 EUY N25 N5 N 0 1 N N N -0.826 6.209 8.180 6.534 -1.483 0.349 N25 EUY 24 EUY O11 O1 O 0 1 N N N -1.254 11.087 11.797 0.727 -0.354 -2.517 O11 EUY 25 EUY O24 O2 O 0 1 N N N -2.675 5.518 9.261 4.552 -2.469 0.490 O24 EUY 26 EUY O26 O3 O 0 1 N N N -1.441 5.568 7.049 7.189 -2.629 0.861 O26 EUY 27 EUY O29 O4 O 0 1 N N N 0.105 4.253 11.115 6.570 1.181 0.405 O29 EUY 28 EUY O30 O5 O 0 1 N N N 0.032 6.071 13.023 4.465 2.354 -0.047 O30 EUY 29 EUY S27 S1 S 0 1 N N N -0.702 5.434 11.790 5.150 1.219 0.464 S27 EUY 30 EUY H1 H1 H 0 1 N N N -7.164 12.352 11.854 -3.754 2.306 -0.176 H1 EUY 31 EUY H2 H2 H 0 1 N N N -8.680 13.843 13.079 -6.184 2.032 0.073 H2 EUY 32 EUY H3 H3 H 0 1 N N N -5.806 14.204 16.211 -5.698 -2.216 0.216 H3 EUY 33 EUY H4 H4 H 0 1 N N N -4.264 12.761 14.958 -3.267 -1.951 -0.033 H4 EUY 34 EUY H5 H5 H 0 1 N N N 0.845 7.719 11.201 4.239 0.715 -2.253 H5 EUY 35 EUY H6 H6 H 0 1 N N N 1.129 6.440 9.972 5.813 -0.090 -2.049 H6 EUY 36 EUY H7 H7 H 0 1 N N N 0.463 8.032 9.474 4.351 -1.059 -2.349 H7 EUY 37 EUY H8 H8 H 0 1 N N N -1.421 8.087 12.108 2.611 -1.286 -0.544 H8 EUY 38 EUY H9 H9 H 0 1 N N N -2.838 7.250 11.390 2.819 -0.407 0.990 H9 EUY 39 EUY H10 H10 H 0 1 N N N -2.730 8.708 9.417 2.594 1.740 -0.156 H10 EUY 40 EUY H11 H11 H 0 1 N N N -1.266 9.516 10.072 2.539 0.928 -1.739 H11 EUY 41 EUY H12 H12 H 0 1 N N N -4.810 8.898 10.528 0.789 1.620 1.339 H12 EUY 42 EUY H13 H13 H 0 1 N N N -6.308 10.320 11.779 -1.606 1.368 1.619 H13 EUY 43 EUY H14 H14 H 0 1 N N N -2.957 12.610 13.151 -1.802 -0.602 -2.196 H14 EUY 44 EUY H15 H15 H 0 1 N N N -10.904 16.617 15.807 -10.452 0.766 0.559 H15 EUY 45 EUY H16 H16 H 0 1 N N N -9.166 16.785 17.823 -10.147 -1.916 0.630 H16 EUY 46 EUY H17 H17 H 0 1 N N N -2.215 4.097 13.126 5.078 0.034 2.559 H17 EUY 47 EUY H18 H18 H 0 1 N N N -2.893 5.723 12.777 4.972 1.796 2.794 H18 EUY 48 EUY H19 H19 H 0 1 N N N -2.898 4.457 11.504 3.550 0.886 2.231 H19 EUY 49 EUY H20 H20 H 0 1 N N N 0.057 6.677 8.146 7.049 -0.696 0.111 H20 EUY 50 EUY H21 H21 H 0 1 N N N -2.274 5.194 7.311 8.149 -2.533 0.937 H21 EUY 51 # 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 EUY O26 N25 SING N N 1 EUY N25 C23 SING N N 2 EUY O24 C23 DOUB N N 3 EUY C23 C02 SING N N 4 EUY C01 C02 SING N N 5 EUY C04 N05 SING N N 6 EUY C04 C03 SING N N 7 EUY C02 C03 SING N N 8 EUY C02 S27 SING N N 9 EUY C06 N05 SING N N 10 EUY C06 C07 DOUB N N 11 EUY N05 C10 SING N N 12 EUY O29 S27 DOUB N N 13 EUY S27 C28 SING N N 14 EUY S27 O30 DOUB N N 15 EUY O11 C10 DOUB N N 16 EUY C07 C08 SING N N 17 EUY C10 C09 SING N N 18 EUY C08 C09 DOUB N N 19 EUY C08 C12 SING N N 20 EUY C13 C12 DOUB Y N 21 EUY C13 C14 SING Y N 22 EUY C12 C17 SING Y N 23 EUY C14 C15 DOUB Y N 24 EUY C17 C16 DOUB Y N 25 EUY C15 C16 SING Y N 26 EUY C15 N18 SING N N 27 EUY N19 N18 SING Y N 28 EUY N19 C20 DOUB Y N 29 EUY N18 N22 SING Y N 30 EUY C20 C21 SING Y N 31 EUY N22 C21 DOUB Y N 32 EUY C13 H1 SING N N 33 EUY C14 H2 SING N N 34 EUY C16 H3 SING N N 35 EUY C17 H4 SING N N 36 EUY C01 H5 SING N N 37 EUY C01 H6 SING N N 38 EUY C01 H7 SING N N 39 EUY C03 H8 SING N N 40 EUY C03 H9 SING N N 41 EUY C04 H10 SING N N 42 EUY C04 H11 SING N N 43 EUY C06 H12 SING N N 44 EUY C07 H13 SING N N 45 EUY C09 H14 SING N N 46 EUY C20 H15 SING N N 47 EUY C21 H16 SING N N 48 EUY C28 H17 SING N N 49 EUY C28 H18 SING N N 50 EUY C28 H19 SING N N 51 EUY N25 H20 SING N N 52 EUY O26 H21 SING N N 53 # 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 EUY SMILES ACDLabs 12.01 "C3(C=C(c1ccc(cc1)n2nccn2)C=CN3CCC(C)(S(C)(=O)=O)C(NO)=O)=O" EUY InChI InChI 1.03 "InChI=1S/C19H21N5O5S/c1-19(18(26)22-27,30(2,28)29)8-12-23-11-7-15(13-17(23)25)14-3-5-16(6-4-14)24-20-9-10-21-24/h3-7,9-11,13,27H,8,12H2,1-2H3,(H,22,26)/t19-/m1/s1" EUY InChIKey InChI 1.03 QSXIGYJNQBFDCD-LJQANCHMSA-N EUY SMILES_CANONICAL CACTVS 3.385 "C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)[S](C)(=O)=O" EUY SMILES CACTVS 3.385 "C[C](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)[S](C)(=O)=O" EUY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)S(=O)(=O)C" EUY SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)S(=O)(=O)C" # 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 EUY "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{2-oxo-4-[4-(2H-1,2,3-triazol-2-yl)phenyl]pyridin-1(2H)-yl}butanamide" EUY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-4-[2-oxidanylidene-4-[4-(1,2,3-triazol-2-yl)phenyl]pyridin-1-yl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EUY "Create component" 2018-02-02 RCSB EUY "Initial release" 2019-02-13 RCSB #