data_HAY # _chem_comp.id HAY _chem_comp.name "(2R)-4-{4-[4-(benzyloxy)phenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-21 _chem_comp.pdbx_modified_date 2019-06-21 _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 470.538 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HAY _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 6DUI _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 HAY C12 C1 C 0 1 Y N N -4.592 12.609 11.708 -2.283 0.639 -0.141 C12 HAY 1 HAY C14 C2 C 0 1 Y N N -6.613 13.802 12.117 -4.406 1.721 0.154 C14 HAY 2 HAY C15 C3 C 0 1 Y N N -6.058 14.273 13.296 -5.042 0.490 0.059 C15 HAY 3 HAY O16 O1 O 0 1 N N N -6.800 15.129 14.118 -6.395 0.418 0.152 O16 HAY 4 HAY C17 C4 C 0 1 N N N -7.979 15.616 13.537 -6.984 -0.879 0.045 C17 HAY 5 HAY C18 C5 C 0 1 Y N N -8.707 16.422 14.609 -8.482 -0.763 0.171 C18 HAY 6 HAY C20 C6 C 0 1 Y N N -8.628 17.972 16.433 -10.454 -0.746 1.529 C20 HAY 7 HAY C21 C7 C 0 1 Y N N -10.005 17.875 16.566 -11.229 -0.550 0.401 C21 HAY 8 HAY C23 C8 C 0 1 Y N N -10.083 16.320 14.741 -9.257 -0.572 -0.958 C23 HAY 9 HAY C24 C9 C 0 1 Y N N -4.773 13.919 13.682 -4.298 -0.667 -0.131 C24 HAY 10 HAY C25 C10 C 0 1 Y N N -4.027 13.076 12.879 -2.926 -0.596 -0.237 C25 HAY 11 HAY C26 C11 C 0 1 N N N -0.773 6.171 7.389 6.118 -1.673 -0.015 C26 HAY 12 HAY O29 O2 O 0 1 N N N -0.725 5.747 5.029 8.013 -3.049 0.481 O29 HAY 13 HAY C01 C12 C 0 1 N N N 1.206 7.386 8.365 5.801 -0.018 -1.834 C01 HAY 14 HAY C02 C13 C 0 1 N N R -0.160 6.767 8.653 5.518 -0.335 -0.365 C02 HAY 15 HAY C03 C14 C 0 1 N N N -1.097 7.833 9.203 4.006 -0.378 -0.134 C03 HAY 16 HAY C04 C15 C 0 1 N N N -1.435 8.980 8.253 3.391 0.964 -0.538 C04 HAY 17 HAY C06 C16 C 0 1 N N N -3.649 9.694 9.204 1.317 1.203 0.724 C06 HAY 18 HAY C07 C17 C 0 1 N N N -4.465 10.615 10.084 -0.025 1.136 0.845 C07 HAY 19 HAY C08 C18 C 0 1 N N N -3.773 11.693 10.828 -0.809 0.719 -0.255 C08 HAY 20 HAY C09 C19 C 0 1 N N N -2.306 11.896 10.726 -0.174 0.385 -1.442 C09 HAY 21 HAY C10 C20 C 0 1 N N N -1.512 10.957 9.835 1.223 0.472 -1.514 C10 HAY 22 HAY C13 C21 C 0 1 Y N N -5.870 12.952 11.312 -3.034 1.799 0.055 C13 HAY 23 HAY C19 C22 C 0 1 Y N N -7.977 17.240 15.454 -9.080 -0.853 1.413 C19 HAY 24 HAY C22 C23 C 0 1 Y N N -10.734 17.052 15.722 -10.630 -0.465 -0.843 C22 HAY 25 HAY C31 C24 C 0 1 N N N -1.570 4.853 10.414 5.686 0.456 2.335 C31 HAY 26 HAY N05 N1 N 0 1 N N N -2.198 9.889 9.082 1.931 0.879 -0.444 N05 HAY 27 HAY N28 N2 N 0 1 N N N -0.094 6.315 6.135 7.450 -1.791 0.153 N28 HAY 28 HAY O11 O3 O 0 1 N N N -0.349 11.103 9.745 1.798 0.182 -2.551 O11 HAY 29 HAY O27 O4 O 0 1 N N N -1.812 5.591 7.400 5.401 -2.643 0.114 O27 HAY 30 HAY O32 O5 O 0 1 N N N 0.912 4.399 9.408 7.668 0.819 0.634 O32 HAY 31 HAY O33 O6 O 0 1 N N N 0.765 5.982 11.086 5.660 2.197 0.355 O33 HAY 32 HAY S30 S1 S 0 1 N N N 0.060 5.480 9.909 6.254 0.949 0.684 S30 HAY 33 HAY H1 H1 H 0 1 N N N -7.612 14.093 11.829 -4.988 2.619 0.302 H1 HAY 34 HAY H2 H2 H 0 1 N N N -7.739 16.260 12.679 -6.734 -1.314 -0.922 H2 HAY 35 HAY H3 H3 H 0 1 N N N -8.609 14.779 13.202 -6.602 -1.519 0.841 H3 HAY 36 HAY H4 H4 H 0 1 N N N -8.065 18.617 17.091 -10.921 -0.812 2.500 H4 HAY 37 HAY H5 H5 H 0 1 N N N -10.512 18.444 17.331 -12.301 -0.463 0.491 H5 HAY 38 HAY H6 H6 H 0 1 N N N -10.645 15.674 14.083 -8.790 -0.506 -1.929 H6 HAY 39 HAY H7 H7 H 0 1 N N N -4.358 14.299 14.604 -4.796 -1.623 -0.204 H7 HAY 40 HAY H8 H8 H 0 1 N N N -3.025 12.789 13.161 -2.349 -1.495 -0.394 H8 HAY 41 HAY H9 H9 H 0 1 N N N -1.539 5.341 5.302 8.974 -3.035 0.581 H9 HAY 42 HAY H10 H10 H 0 1 N N N 1.622 7.806 9.293 5.359 -0.789 -2.465 H10 HAY 43 HAY H11 H11 H 0 1 N N N 1.885 6.612 7.977 5.368 0.950 -2.087 H11 HAY 44 HAY H12 H12 H 0 1 N N N 1.096 8.185 7.618 6.878 0.013 -1.999 H12 HAY 45 HAY H13 H13 H 0 1 N N N -0.627 8.265 10.099 3.569 -1.174 -0.737 H13 HAY 46 HAY H14 H14 H 0 1 N N N -2.039 7.340 9.485 3.805 -0.567 0.920 H14 HAY 47 HAY H15 H15 H 0 1 N N N -2.036 8.623 7.404 3.753 1.745 0.130 H15 HAY 48 HAY H16 H16 H 0 1 N N N -0.521 9.463 7.878 3.676 1.200 -1.563 H16 HAY 49 HAY H17 H17 H 0 1 N N N -4.133 8.893 8.665 1.913 1.523 1.567 H17 HAY 50 HAY H18 H18 H 0 1 N N N -5.534 10.489 10.168 -0.499 1.400 1.779 H18 HAY 51 HAY H19 H19 H 0 1 N N N -1.817 12.690 11.271 -0.747 0.063 -2.298 H19 HAY 52 HAY H20 H20 H 0 1 N N N -6.283 12.565 10.392 -2.539 2.756 0.130 H20 HAY 53 HAY H21 H21 H 0 1 N N N -6.904 17.307 15.350 -8.475 -1.007 2.295 H21 HAY 54 HAY H22 H22 H 0 1 N N N -11.806 16.981 15.828 -11.236 -0.316 -1.724 H22 HAY 55 HAY H23 H23 H 0 1 N N N -1.442 4.071 11.177 6.054 -0.544 2.562 H23 HAY 56 HAY H24 H24 H 0 1 N N N -2.167 5.678 10.831 6.066 1.160 3.075 H24 HAY 57 HAY H25 H25 H 0 1 N N N -2.087 4.431 9.540 4.596 0.456 2.359 H25 HAY 58 HAY H26 H26 H 0 1 N N N 0.780 6.794 6.058 8.022 -1.016 0.049 H26 HAY 59 # # 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 HAY O29 N28 SING N N 1 HAY N28 C26 SING N N 2 HAY C26 O27 DOUB N N 3 HAY C26 C02 SING N N 4 HAY C04 N05 SING N N 5 HAY C04 C03 SING N N 6 HAY C01 C02 SING N N 7 HAY C02 C03 SING N N 8 HAY C02 S30 SING N N 9 HAY N05 C06 SING N N 10 HAY N05 C10 SING N N 11 HAY C06 C07 DOUB N N 12 HAY O32 S30 DOUB N N 13 HAY O11 C10 DOUB N N 14 HAY C10 C09 SING N N 15 HAY S30 C31 SING N N 16 HAY S30 O33 DOUB N N 17 HAY C07 C08 SING N N 18 HAY C09 C08 DOUB N N 19 HAY C08 C12 SING N N 20 HAY C13 C12 DOUB Y N 21 HAY C13 C14 SING Y N 22 HAY C12 C25 SING Y N 23 HAY C14 C15 DOUB Y N 24 HAY C25 C24 DOUB Y N 25 HAY C15 C24 SING Y N 26 HAY C15 O16 SING N N 27 HAY C17 O16 SING N N 28 HAY C17 C18 SING N N 29 HAY C18 C23 DOUB Y N 30 HAY C18 C19 SING Y N 31 HAY C23 C22 SING Y N 32 HAY C19 C20 DOUB Y N 33 HAY C22 C21 DOUB Y N 34 HAY C20 C21 SING Y N 35 HAY C14 H1 SING N N 36 HAY C17 H2 SING N N 37 HAY C17 H3 SING N N 38 HAY C20 H4 SING N N 39 HAY C21 H5 SING N N 40 HAY C23 H6 SING N N 41 HAY C24 H7 SING N N 42 HAY C25 H8 SING N N 43 HAY O29 H9 SING N N 44 HAY C01 H10 SING N N 45 HAY C01 H11 SING N N 46 HAY C01 H12 SING N N 47 HAY C03 H13 SING N N 48 HAY C03 H14 SING N N 49 HAY C04 H15 SING N N 50 HAY C04 H16 SING N N 51 HAY C06 H17 SING N N 52 HAY C07 H18 SING N N 53 HAY C09 H19 SING N N 54 HAY C13 H20 SING N N 55 HAY C19 H21 SING N N 56 HAY C22 H22 SING N N 57 HAY C31 H23 SING N N 58 HAY C31 H24 SING N N 59 HAY C31 H25 SING N N 60 HAY N28 H26 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 HAY SMILES ACDLabs 12.01 "c1(ccc(cc1)OCc2ccccc2)C=3C=CN(CCC(C(=O)NO)(C)S(C)(=O)=O)C(C=3)=O" HAY InChI InChI 1.03 "InChI=1S/C24H26N2O6S/c1-24(23(28)25-29,33(2,30)31)13-15-26-14-12-20(16-22(26)27)19-8-10-21(11-9-19)32-17-18-6-4-3-5-7-18/h3-12,14,16,29H,13,15,17H2,1-2H3,(H,25,28)/t24-/m1/s1" HAY InChIKey InChI 1.03 QNBNKNVSGBGVPV-XMMPIXPASA-N HAY SMILES_CANONICAL CACTVS 3.385 "C[C@@](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc2)(C(=O)NO)[S](C)(=O)=O" HAY SMILES CACTVS 3.385 "C[C](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc2)(C(=O)NO)[S](C)(=O)=O" HAY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)OCc3ccccc3)(C(=O)NO)S(=O)(=O)C" HAY SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCN1C=CC(=CC1=O)c2ccc(cc2)OCc3ccccc3)(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 HAY "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-4-{4-[4-(benzyloxy)phenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide" HAY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-4-[2-oxidanylidene-4-(4-phenylmethoxyphenyl)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 HAY "Create component" 2018-06-21 RCSB HAY "Initial release" 2019-06-26 RCSB ##