data_KU0 # _chem_comp.id KU0 _chem_comp.name "2-[(2S)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 Cl2 N5 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-27 _chem_comp.pdbx_modified_date 2017-12-22 _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 566.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KU0 _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 5W92 _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 KU0 C1 C1 C 0 1 Y N N 127.248 104.885 417.000 -5.034 -1.099 1.530 C1 KU0 1 KU0 C10 C2 C 0 1 Y N N 134.579 102.393 420.183 6.653 -1.276 0.113 C10 KU0 2 KU0 C11 C3 C 0 1 Y N N 133.641 101.375 420.184 7.364 -1.270 -1.072 C11 KU0 3 KU0 C12 C4 C 0 1 Y N N 132.566 101.441 421.054 7.900 -2.445 -1.563 C12 KU0 4 KU0 C13 C5 C 0 1 Y N N 132.437 102.503 421.922 7.726 -3.628 -0.868 C13 KU0 5 KU0 C14 C6 C 0 1 Y N N 133.376 103.508 421.925 7.016 -3.634 0.318 C14 KU0 6 KU0 C15 C7 C 0 1 Y N N 134.455 103.458 421.058 6.479 -2.459 0.808 C15 KU0 7 KU0 C16 C8 C 0 1 N N N 131.338 105.926 419.967 -0.802 3.710 0.125 C16 KU0 8 KU0 C17 C9 C 0 1 N N N 130.044 105.738 420.464 -2.205 3.626 -0.302 C17 KU0 9 KU0 C18 C10 C 0 1 N N N 129.479 101.280 419.019 -2.824 0.734 -3.318 C18 KU0 10 KU0 C19 C11 C 0 1 N N N 130.587 100.823 418.080 -4.023 -0.242 -3.453 C19 KU0 11 KU0 C2 C12 C 0 1 Y N N 128.521 104.694 416.460 -4.139 -1.710 0.643 C2 KU0 12 KU0 C20 C13 C 0 1 N N N 130.019 101.188 416.729 -4.468 -0.395 -1.978 C20 KU0 13 KU0 C21 C14 C 0 1 Y N N 129.339 105.820 416.350 -4.312 -3.070 0.364 C21 KU0 14 KU0 C22 C15 C 0 1 Y N N 128.856 107.057 416.755 -5.351 -3.752 0.971 C22 KU0 15 KU0 C23 C16 C 0 1 Y N N 126.847 106.157 417.383 -6.041 -1.860 2.095 C23 KU0 16 KU0 C3 C17 C 0 1 N N N 129.038 103.350 416.042 -3.042 -0.938 0.017 C3 KU0 17 KU0 C4 C18 C 0 1 N N S 129.113 102.664 418.456 -2.179 0.312 -1.981 C4 KU0 18 KU0 C5 C19 C 0 1 N N N 129.887 103.830 419.030 -1.707 1.531 -1.231 C5 KU0 19 KU0 C6 C20 C 0 1 N N N 131.837 105.070 419.025 0.033 2.650 -0.191 C6 KU0 20 KU0 C7 C21 C 0 1 N N N 133.225 105.216 418.450 1.458 2.679 0.209 C7 KU0 21 KU0 C8 C22 C 0 1 N N N 134.999 104.080 417.212 3.618 1.587 0.490 C8 KU0 22 KU0 C9 C23 C 0 1 N N N 136.039 103.908 418.302 4.317 0.312 0.013 C9 KU0 23 KU0 N1 N1 N 0 1 N N N 129.358 102.474 417.004 -3.214 -0.391 -1.203 N1 KU0 24 KU0 N2 N2 N 0 1 N N N 131.118 104.042 418.557 -0.462 1.595 -0.863 N2 KU0 25 KU0 N3 N3 N 0 1 N N N 133.640 104.187 417.720 2.239 1.601 -0.004 N3 KU0 26 KU0 N4 N4 N 0 1 N N N 129.337 104.664 419.966 -2.597 2.520 -0.972 N4 KU0 27 KU0 N5 N5 N 0 1 Y N N 127.637 107.220 417.261 -6.171 -3.138 1.800 N5 KU0 28 KU0 O1 O1 O 0 1 N N N 129.227 103.090 414.855 -1.987 -0.798 0.603 O1 KU0 29 KU0 O2 O2 O 0 1 N N N 133.915 106.206 418.670 1.924 3.674 0.728 O2 KU0 30 KU0 O3 O3 O 0 1 N N N 135.689 101.338 418.072 5.893 0.009 2.145 O3 KU0 31 KU0 O4 O4 O 0 1 N N N 137.144 102.148 419.885 6.812 1.238 0.205 O4 KU0 32 KU0 O5 O5 O 0 1 N N N 132.018 106.970 420.462 -0.339 4.791 0.802 O5 KU0 33 KU0 O6 O6 O 0 1 N N N 129.513 106.465 421.318 -2.990 4.526 -0.060 O6 KU0 34 KU0 S1 S1 S 0 1 N N N 135.962 102.316 419.085 5.976 0.223 0.743 S1 KU0 35 KU0 CL1 CL1 CL 0 0 N N N 126.161 103.561 417.196 -4.877 0.585 1.919 CL1 KU0 36 KU0 CL2 CL2 CL 0 0 N N N 130.930 105.693 415.695 -3.239 -3.890 -0.727 CL2 KU0 37 KU0 H1 H1 H 0 1 N N N 133.747 100.536 419.512 7.500 -0.346 -1.615 H1 KU0 38 KU0 H2 H2 H 0 1 N N N 131.825 100.656 421.052 8.455 -2.440 -2.490 H2 KU0 39 KU0 H3 H3 H 0 1 N N N 131.598 102.546 422.601 8.145 -4.546 -1.252 H3 KU0 40 KU0 H4 H4 H 0 1 N N N 133.272 104.340 422.606 6.880 -4.558 0.860 H4 KU0 41 KU0 H5 H5 H 0 1 N N N 135.195 104.245 421.065 5.924 -2.464 1.734 H5 KU0 42 KU0 H6 H6 H 0 1 N N N 128.619 100.596 418.981 -2.124 0.602 -4.142 H6 KU0 43 KU0 H7 H7 H 0 1 N N N 129.842 101.356 420.055 -3.171 1.766 -3.269 H7 KU0 44 KU0 H8 H8 H 0 1 N N N 130.760 99.740 418.162 -4.817 0.196 -4.058 H8 KU0 45 KU0 H9 H9 H 0 1 N N N 131.526 101.360 418.278 -3.703 -1.199 -3.867 H9 KU0 46 KU0 H10 H10 H 0 1 N N N 129.296 100.434 416.384 -5.100 0.442 -1.681 H10 KU0 47 KU0 H11 H11 H 0 1 N N N 130.816 101.302 415.979 -4.996 -1.338 -1.839 H11 KU0 48 KU0 H12 H12 H 0 1 N N N 129.496 107.921 416.655 -5.493 -4.802 0.763 H12 KU0 49 KU0 H13 H13 H 0 1 N N N 125.857 106.289 417.795 -6.733 -1.399 2.784 H13 KU0 50 KU0 H14 H14 H 0 1 N N N 128.039 102.835 418.622 -1.337 -0.356 -2.170 H14 KU0 51 KU0 H15 H15 H 0 1 N N N 135.052 103.211 416.539 3.614 1.614 1.579 H15 KU0 52 KU0 H16 H16 H 0 1 N N N 135.233 104.995 416.648 4.150 2.458 0.107 H16 KU0 53 KU0 H17 H17 H 0 1 N N N 137.037 104.033 417.857 3.737 -0.558 0.322 H17 KU0 54 KU0 H18 H18 H 0 1 N N N 135.878 104.683 419.066 4.399 0.327 -1.074 H18 KU0 55 KU0 H19 H19 H 0 1 N N N 132.991 103.455 417.511 1.888 0.835 -0.484 H19 KU0 56 KU0 H20 H20 H 0 1 N N N 128.408 104.492 420.294 -3.517 2.432 -1.265 H20 KU0 57 KU0 H21 H21 H 0 1 N N N 131.480 107.426 421.099 -1.008 5.470 0.963 H21 KU0 58 # 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 KU0 O1 C3 DOUB N N 1 KU0 CL2 C21 SING N N 2 KU0 C3 C2 SING N N 3 KU0 C3 N1 SING N N 4 KU0 C21 C2 DOUB Y N 5 KU0 C21 C22 SING Y N 6 KU0 C2 C1 SING Y N 7 KU0 C20 N1 SING N N 8 KU0 C20 C19 SING N N 9 KU0 C22 N5 DOUB Y N 10 KU0 C1 CL1 SING N N 11 KU0 C1 C23 DOUB Y N 12 KU0 N1 C4 SING N N 13 KU0 C8 N3 SING N N 14 KU0 C8 C9 SING N N 15 KU0 N5 C23 SING Y N 16 KU0 N3 C7 SING N N 17 KU0 O3 S1 DOUB N N 18 KU0 C19 C18 SING N N 19 KU0 C9 S1 SING N N 20 KU0 C7 O2 DOUB N N 21 KU0 C7 C6 SING N N 22 KU0 C4 C18 SING N N 23 KU0 C4 C5 SING N N 24 KU0 N2 C6 SING N N 25 KU0 N2 C5 DOUB N N 26 KU0 C6 C16 DOUB N N 27 KU0 C5 N4 SING N N 28 KU0 S1 O4 DOUB N N 29 KU0 S1 C10 SING N N 30 KU0 N4 C17 SING N N 31 KU0 C16 O5 SING N N 32 KU0 C16 C17 SING N N 33 KU0 C10 C11 DOUB Y N 34 KU0 C10 C15 SING Y N 35 KU0 C11 C12 SING Y N 36 KU0 C17 O6 DOUB N N 37 KU0 C12 C13 DOUB Y N 38 KU0 C15 C14 DOUB Y N 39 KU0 C13 C14 SING Y N 40 KU0 C11 H1 SING N N 41 KU0 C12 H2 SING N N 42 KU0 C13 H3 SING N N 43 KU0 C14 H4 SING N N 44 KU0 C15 H5 SING N N 45 KU0 C18 H6 SING N N 46 KU0 C18 H7 SING N N 47 KU0 C19 H8 SING N N 48 KU0 C19 H9 SING N N 49 KU0 C20 H10 SING N N 50 KU0 C20 H11 SING N N 51 KU0 C22 H12 SING N N 52 KU0 C23 H13 SING N N 53 KU0 C4 H14 SING N N 54 KU0 C8 H15 SING N N 55 KU0 C8 H16 SING N N 56 KU0 C9 H17 SING N N 57 KU0 C9 H18 SING N N 58 KU0 N3 H19 SING N N 59 KU0 N4 H20 SING N N 60 KU0 O5 H21 SING N N 61 # 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 KU0 SMILES ACDLabs 12.01 "c1(Cl)cncc(c1C(N4CCCC4C=3NC(C(O)=C(C(=O)NCCS(c2ccccc2)(=O)=O)N=3)=O)=O)Cl" KU0 InChI InChI 1.03 "InChI=1S/C23H21Cl2N5O6S/c24-14-11-26-12-15(25)17(14)23(34)30-9-4-7-16(30)20-28-18(19(31)22(33)29-20)21(32)27-8-10-37(35,36)13-5-2-1-3-6-13/h1-3,5-6,11-12,16,31H,4,7-10H2,(H,27,32)(H,28,29,33)/t16-/m0/s1" KU0 InChIKey InChI 1.03 YFLBJSGKKSRTGS-INIZCTEOSA-N KU0 SMILES_CANONICAL CACTVS 3.385 "OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(Cl)cncc3Cl)C(=O)NCC[S](=O)(=O)c4ccccc4" KU0 SMILES CACTVS 3.385 "OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(Cl)cncc3Cl)C(=O)NCC[S](=O)(=O)c4ccccc4" KU0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)(=O)CCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)c4c(cncc4Cl)Cl)O" KU0 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)(=O)CCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)c4c(cncc4Cl)Cl)O" # 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 KU0 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(2S)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide" KU0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(2~{S})-1-[3,5-bis(chloranyl)pyridin-4-yl]carbonylpyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-~{N}-[2-(phenylsulfonyl)ethyl]-1~{H}-pyrimidine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KU0 "Create component" 2017-06-27 RCSB KU0 "Initial release" 2017-12-27 RCSB #