data_EU1 # _chem_comp.id EU1 _chem_comp.name "(2R)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]phenyl}-2-oxo-3,6-dihydropyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 Cl N3 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-31 _chem_comp.pdbx_modified_date 2019-03-08 _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 538.013 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EU1 _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 6C9C _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 EU1 C01 C1 C 0 1 N N N 18.773 -27.692 6.561 -11.224 -1.080 2.335 C01 EU1 1 EU1 C03 C2 C 0 1 Y N N 17.535 -25.697 6.053 -9.556 -0.514 0.740 C03 EU1 2 EU1 C05 C3 C 0 1 Y N N 18.200 -23.814 7.261 -7.552 0.259 1.581 C05 EU1 3 EU1 C06 C4 C 0 1 Y N N 17.122 -23.080 6.667 -7.032 0.412 0.311 C06 EU1 4 EU1 C07 C5 C 0 1 N N N 16.886 -21.603 7.025 -5.629 0.928 0.119 C07 EU1 5 EU1 C09 C6 C 0 1 Y N N 15.159 -20.496 8.288 -3.401 0.123 -0.068 C09 EU1 6 EU1 C10 C7 C 0 1 Y N N 13.959 -20.620 8.944 -2.461 -0.899 -0.098 C10 EU1 7 EU1 C11 C8 C 0 1 Y N N 13.156 -19.495 9.113 -1.125 -0.604 -0.272 C11 EU1 8 EU1 C12 C9 C 0 1 Y N N 13.585 -18.290 8.622 -0.718 0.723 -0.418 C12 EU1 9 EU1 C13 C10 C 0 1 Y N N 14.814 -18.174 7.957 -1.666 1.747 -0.388 C13 EU1 10 EU1 C14 C11 C 0 1 Y N N 15.592 -19.256 7.789 -3.000 1.445 -0.214 C14 EU1 11 EU1 C15 C12 C 0 1 N N N 12.706 -17.030 8.805 0.712 1.042 -0.604 C15 EU1 12 EU1 C16 C13 C 0 1 N N N 11.203 -17.115 8.658 1.420 1.829 0.460 C16 EU1 13 EU1 C17 C14 C 0 1 N N N 10.368 -15.883 8.846 2.906 1.662 0.347 C17 EU1 14 EU1 C20 C15 C 0 1 N N N 10.183 -13.328 9.389 4.956 1.092 -0.781 C20 EU1 15 EU1 C21 C16 C 0 1 N N N 9.699 -13.125 10.916 5.335 -0.320 -0.329 C21 EU1 16 EU1 C22 C17 C 0 1 N N R 8.501 -12.147 11.195 6.846 -0.512 -0.470 C22 EU1 17 EU1 C23 C18 C 0 1 N N N 7.809 -13.140 10.157 7.271 -0.178 -1.901 C23 EU1 18 EU1 C24 C19 C 0 1 N N N 9.437 -11.006 10.776 7.202 -1.943 -0.161 C24 EU1 19 EU1 C29 C20 C 0 1 N N N 10.372 -12.922 13.543 7.007 0.076 2.282 C29 EU1 20 EU1 C32 C21 C 0 1 N N N 12.510 -14.514 9.343 2.763 0.892 -1.980 C32 EU1 21 EU1 C33 C22 C 0 1 N N N 13.359 -15.740 9.146 1.318 0.622 -1.692 C33 EU1 22 EU1 C34 C23 C 0 1 Y N N 16.253 -23.696 5.768 -7.816 0.086 -0.787 C34 EU1 23 EU1 C35 C24 C 0 1 Y N N 16.475 -25.050 5.454 -9.099 -0.385 -0.566 C35 EU1 24 EU1 N04 N1 N 0 1 Y N N 18.368 -25.055 6.947 -8.779 -0.193 1.760 N04 EU1 25 EU1 N19 N2 N 0 1 N N N 11.014 -14.585 9.184 3.497 1.232 -0.772 N19 EU1 26 EU1 N26 N3 N 0 1 N N N 8.980 -10.035 9.809 8.484 -2.283 0.077 N26 EU1 27 EU1 O02 O1 O 0 1 N N N 17.767 -27.076 5.740 -10.814 -0.969 0.970 O02 EU1 28 EU1 O08 O2 O 0 1 N N N 16.004 -21.663 8.116 -4.716 -0.171 0.098 O08 EU1 29 EU1 O18 O3 O 0 1 N N N 9.166 -15.957 8.715 3.598 1.928 1.307 O18 EU1 30 EU1 O25 O4 O 0 1 N N N 10.519 -10.843 11.277 6.334 -2.789 -0.126 O25 EU1 31 EU1 O27 O5 O 0 1 N N N 9.850 -8.954 9.455 8.818 -3.628 0.367 O27 EU1 32 EU1 O30 O6 O 0 1 N N N 8.032 -11.544 13.765 9.090 0.266 0.676 O30 EU1 33 EU1 O31 O7 O 0 1 N N N 7.806 -13.800 13.327 7.303 1.926 0.426 O31 EU1 34 EU1 S28 S1 S 0 1 N N N 8.663 -12.632 12.966 7.706 0.589 0.688 S28 EU1 35 EU1 CL1 CL1 CL 0 0 N N N 15.371 -25.916 4.272 -10.123 -0.809 -1.903 CL36 EU1 36 EU1 H1 H1 H 0 1 N N N 18.896 -28.744 6.264 -11.175 -0.099 2.809 H1 EU1 37 EU1 H2 H2 H 0 1 N N N 19.728 -27.161 6.431 -12.247 -1.454 2.378 H2 EU1 38 EU1 H3 H3 H 0 1 N N N 18.466 -27.642 7.616 -10.562 -1.770 2.858 H3 EU1 39 EU1 H4 H4 H 0 1 N N N 18.865 -23.334 7.964 -6.946 0.511 2.439 H4 EU1 40 EU1 H5 H5 H 0 1 N N N 17.829 -21.113 7.309 -5.568 1.470 -0.825 H5 EU1 41 EU1 H6 H6 H 0 1 N N N 16.431 -21.063 6.182 -5.373 1.597 0.940 H6 EU1 42 EU1 H7 H7 H 0 1 N N N 13.642 -21.580 9.325 -2.777 -1.925 0.015 H7 EU1 43 EU1 H8 H8 H 0 1 N N N 12.208 -19.571 9.624 -0.395 -1.400 -0.294 H8 EU1 44 EU1 H9 H9 H 0 1 N N N 15.135 -17.214 7.580 -1.355 2.775 -0.501 H9 EU1 45 EU1 H10 H10 H 0 1 N N N 16.539 -19.174 7.276 -3.733 2.237 -0.190 H10 EU1 46 EU1 H11 H11 H 0 1 N N N 11.002 -17.485 7.642 1.168 2.884 0.353 H11 EU1 47 EU1 H12 H12 H 0 1 N N N 10.852 -17.854 9.393 1.094 1.481 1.440 H12 EU1 48 EU1 H13 H13 H 0 1 N N N 9.293 -13.389 8.746 5.395 1.822 -0.101 H13 EU1 49 EU1 H14 H14 H 0 1 N N N 10.788 -12.458 9.096 5.331 1.263 -1.790 H14 EU1 50 EU1 H15 H15 H 0 1 N N N 9.408 -14.114 11.299 5.047 -0.457 0.713 H15 EU1 51 EU1 H16 H16 H 0 1 N N N 6.768 -12.827 9.987 7.014 0.857 -2.125 H16 EU1 52 EU1 H17 H17 H 0 1 N N N 8.359 -13.117 9.205 8.348 -0.315 -2.001 H17 EU1 53 EU1 H18 H18 H 0 1 N N N 7.822 -14.162 10.563 6.755 -0.839 -2.597 H18 EU1 54 EU1 H19 H19 H 0 1 N N N 10.358 -13.204 14.606 7.225 -0.979 2.451 H19 EU1 55 EU1 H20 H20 H 0 1 N N N 10.825 -13.733 12.954 7.448 0.671 3.081 H20 EU1 56 EU1 H21 H21 H 0 1 N N N 10.963 -12.003 13.416 5.927 0.226 2.270 H21 EU1 57 EU1 H22 H22 H 0 1 N N N 12.701 -14.160 10.367 3.208 0.004 -2.428 H22 EU1 58 EU1 H23 H23 H 0 1 N N N 12.868 -13.764 8.622 2.837 1.719 -2.685 H23 EU1 59 EU1 H24 H24 H 0 1 N N N 14.432 -15.683 9.251 0.747 0.055 -2.413 H24 EU1 60 EU1 H25 H25 H 0 1 N N N 15.433 -23.150 5.325 -7.433 0.197 -1.791 H25 EU1 61 EU1 H26 H26 H 0 1 N N N 8.073 -10.116 9.395 9.178 -1.606 0.049 H26 EU1 62 EU1 H27 H27 H 0 1 N N N 10.658 -9.021 9.951 9.761 -3.774 0.523 H27 EU1 63 EU1 H30 H30 H 0 1 N N N 10.563 -12.751 11.484 4.816 -1.051 -0.949 H30 EU1 64 # # 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 EU1 C01 O02 SING N N 1 EU1 C03 C35 DOUB Y N 2 EU1 C03 N04 SING Y N 3 EU1 C03 O02 SING N N 4 EU1 C05 C06 SING Y N 5 EU1 C05 N04 DOUB Y N 6 EU1 C06 C07 SING N N 7 EU1 C06 C34 DOUB Y N 8 EU1 C07 O08 SING N N 9 EU1 C09 C10 DOUB Y N 10 EU1 C09 C14 SING Y N 11 EU1 C09 O08 SING N N 12 EU1 C10 C11 SING Y N 13 EU1 C11 C12 DOUB Y N 14 EU1 C12 C13 SING Y N 15 EU1 C12 C15 SING N N 16 EU1 C13 C14 DOUB Y N 17 EU1 C15 C16 SING N N 18 EU1 C15 C33 DOUB N N 19 EU1 C16 C17 SING N N 20 EU1 C17 N19 SING N N 21 EU1 C17 O18 DOUB N N 22 EU1 C20 C21 SING N N 23 EU1 C20 N19 SING N N 24 EU1 C21 C22 SING N N 25 EU1 C22 C23 SING N N 26 EU1 C22 C24 SING N N 27 EU1 C22 S28 SING N N 28 EU1 C24 N26 SING N N 29 EU1 C24 O25 DOUB N N 30 EU1 C29 S28 SING N N 31 EU1 C32 C33 SING N N 32 EU1 C32 N19 SING N N 33 EU1 C34 C35 SING Y N 34 EU1 C35 CL1 SING N N 35 EU1 N26 O27 SING N N 36 EU1 O30 S28 DOUB N N 37 EU1 O31 S28 DOUB N N 38 EU1 C01 H1 SING N N 39 EU1 C01 H2 SING N N 40 EU1 C01 H3 SING N N 41 EU1 C05 H4 SING N N 42 EU1 C07 H5 SING N N 43 EU1 C07 H6 SING N N 44 EU1 C10 H7 SING N N 45 EU1 C11 H8 SING N N 46 EU1 C13 H9 SING N N 47 EU1 C14 H10 SING N N 48 EU1 C16 H11 SING N N 49 EU1 C16 H12 SING N N 50 EU1 C20 H13 SING N N 51 EU1 C20 H14 SING N N 52 EU1 C21 H15 SING N N 53 EU1 C23 H16 SING N N 54 EU1 C23 H17 SING N N 55 EU1 C23 H18 SING N N 56 EU1 C29 H19 SING N N 57 EU1 C29 H20 SING N N 58 EU1 C29 H21 SING N N 59 EU1 C32 H22 SING N N 60 EU1 C32 H23 SING N N 61 EU1 C33 H24 SING N N 62 EU1 C34 H25 SING N N 63 EU1 N26 H26 SING N N 64 EU1 O27 H27 SING N N 65 EU1 C21 H30 SING N N 66 # # 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 EU1 SMILES ACDLabs 12.01 "COc1c(cc(cn1)COc2ccc(cc2)C=3CC(N(CCC(C)(C(NO)=O)S(C)(=O)=O)CC=3)=O)Cl" EU1 InChI InChI 1.03 "InChI=1S/C24H28ClN3O7S/c1-24(23(30)27-31,36(3,32)33)9-11-28-10-8-18(13-21(28)29)17-4-6-19(7-5-17)35-15-16-12-20(25)22(34-2)26-14-16/h4-8,12,14,31H,9-11,13,15H2,1-3H3,(H,27,30)/t24-/m1/s1" EU1 InChIKey InChI 1.03 CDFIGPHKVBKXMP-XMMPIXPASA-N EU1 SMILES_CANONICAL CACTVS 3.385 "COc1ncc(COc2ccc(cc2)C3=CCN(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)C(=O)C3)cc1Cl" EU1 SMILES CACTVS 3.385 "COc1ncc(COc2ccc(cc2)C3=CCN(CC[C](C)(C(=O)NO)[S](C)(=O)=O)C(=O)C3)cc1Cl" EU1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@](CCN1CC=C(CC1=O)c2ccc(cc2)OCc3cc(c(nc3)OC)Cl)(C(=O)NO)S(=O)(=O)C" EU1 SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCN1CC=C(CC1=O)c2ccc(cc2)OCc3cc(c(nc3)OC)Cl)(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 EU1 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]phenyl}-2-oxo-3,6-dihydropyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide" EU1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-4-[4-[4-[(5-chloranyl-6-methoxy-pyridin-3-yl)methoxy]phenyl]-6-oxidanylidene-2,5-dihydropyridin-1-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-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 EU1 "Create component" 2018-01-31 RCSB EU1 "Initial release" 2019-03-13 RCSB ##