data_HUM # _chem_comp.id HUM _chem_comp.name "(2S)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-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 H25 F 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 2018-07-20 _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 488.529 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HUM _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 6E54 _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 HUM C10 C1 C 0 1 N N N -2.114 10.509 10.466 1.392 0.995 -0.735 C10 HUM 1 HUM C12 C2 C 0 1 Y N N -5.177 12.355 12.254 -2.207 0.522 0.278 C12 HUM 2 HUM C13 C3 C 0 1 Y N N -6.401 12.845 11.826 -3.007 1.559 0.767 C13 HUM 3 HUM C15 C4 C 0 1 Y N N -7.113 13.711 12.644 -4.382 1.446 0.720 C15 HUM 4 HUM C16 C5 C 0 1 Y N N -6.594 14.060 13.884 -4.969 0.306 0.190 C16 HUM 5 HUM C01 C6 C 0 1 N N N -1.369 4.894 10.224 5.896 0.240 1.893 C01 HUM 6 HUM C02 C7 C 0 1 N N S -1.164 6.096 9.310 5.606 -0.348 0.510 C02 HUM 7 HUM C03 C8 C 0 1 N N N -1.978 7.267 9.857 4.093 -0.433 0.299 C03 HUM 8 HUM C04 C9 C 0 1 N N N -2.140 8.468 8.920 3.468 0.946 0.521 C04 HUM 9 HUM C06 C10 C 0 1 N N N -4.316 9.323 9.821 1.303 0.583 1.584 C06 HUM 10 HUM C07 C11 C 0 1 N N N -5.097 10.306 10.669 -0.042 0.477 1.554 C07 HUM 11 HUM C08 C12 C 0 1 N N N -4.372 11.387 11.391 -0.732 0.634 0.330 C08 HUM 12 HUM C09 C13 C 0 1 N N N -2.892 11.505 11.317 -0.002 0.895 -0.821 C09 HUM 13 HUM C18 C14 C 0 1 N N N -8.451 15.514 14.195 -6.860 -1.002 -0.412 C18 HUM 14 HUM C19 C15 C 0 1 Y N N -9.120 16.278 15.344 -8.365 -0.942 -0.376 C19 HUM 15 HUM C20 C16 C 0 1 Y N N -8.342 17.065 16.180 -9.050 -1.417 0.727 C20 HUM 16 HUM C21 C17 C 0 1 Y N N -8.930 17.763 17.222 -10.430 -1.363 0.760 C21 HUM 17 HUM C22 C18 C 0 1 Y N N -10.298 17.666 17.431 -11.127 -0.833 -0.310 C22 HUM 18 HUM C23 C19 C 0 1 Y N N -11.075 16.877 16.594 -10.442 -0.357 -1.413 C23 HUM 19 HUM C24 C20 C 0 1 Y N N -10.488 16.182 15.550 -9.061 -0.408 -1.444 C24 HUM 20 HUM C25 C21 C 0 1 Y N N -5.376 13.555 14.309 -4.176 -0.726 -0.297 C25 HUM 21 HUM C26 C22 C 0 1 Y N N -4.658 12.698 13.491 -2.803 -0.622 -0.255 C26 HUM 22 HUM C27 C23 C 0 1 N N N -1.644 5.748 7.907 6.205 -1.728 0.415 C27 HUM 23 HUM C32 C24 C 0 1 N N N 1.095 6.863 11.028 5.853 -0.140 -2.289 C32 HUM 24 HUM F14 F1 F 0 1 N N N -6.903 12.500 10.601 -2.435 2.668 1.284 F14 HUM 25 HUM N05 N1 N 0 1 N N N -2.847 9.446 9.729 2.009 0.838 0.451 N05 HUM 26 HUM N29 N2 N 0 1 N N N -0.804 5.986 6.758 7.536 -1.876 0.266 N29 HUM 27 HUM O11 O1 O 0 1 N N N -0.936 10.591 10.384 2.050 1.219 -1.739 O11 HUM 28 HUM O17 O2 O 0 1 N N N -7.294 14.933 14.732 -6.322 0.198 0.147 O17 HUM 29 HUM O28 O3 O 0 1 N N N -2.717 5.273 7.747 5.489 -2.705 0.474 O28 HUM 30 HUM O30 O4 O 0 1 N N N -1.302 5.641 5.493 8.099 -3.172 0.177 O30 HUM 31 HUM O33 O5 O 0 1 N N N 1.436 5.584 8.657 5.683 1.978 -0.728 O33 HUM 32 HUM O34 O6 O 0 1 N N N 0.808 7.743 8.481 7.750 0.663 -0.644 O34 HUM 33 HUM S31 S1 S 0 1 N N N 0.584 6.574 9.313 6.335 0.717 -0.765 S31 HUM 34 HUM H1 H1 H 0 1 N N N -8.063 14.110 12.319 -5.002 2.246 1.098 H1 HUM 35 HUM H2 H2 H 0 1 N N N -1.024 5.141 11.239 5.463 1.238 1.961 H2 HUM 36 HUM H3 H3 H 0 1 N N N -2.437 4.634 10.254 5.457 -0.400 2.659 H3 HUM 37 HUM H4 H4 H 0 1 N N N -0.794 4.039 9.839 6.974 0.301 2.043 H4 HUM 38 HUM H5 H5 H 0 1 N N N -1.485 7.620 10.775 3.886 -0.766 -0.718 H5 HUM 39 HUM H6 H6 H 0 1 N N N -2.983 6.893 10.102 3.667 -1.143 1.008 H6 HUM 40 HUM H7 H7 H 0 1 N N N -2.729 8.195 8.032 3.758 1.322 1.503 H7 HUM 41 HUM H8 H8 H 0 1 N N N -1.159 8.855 8.606 3.820 1.632 -0.249 H8 HUM 42 HUM H9 H9 H 0 1 N N N -4.830 8.537 9.287 1.826 0.462 2.521 H9 HUM 43 HUM H10 H10 H 0 1 N N N -6.171 10.223 10.749 -0.590 0.273 2.463 H10 HUM 44 HUM H11 H11 H 0 1 N N N -2.376 12.285 11.858 -0.503 1.020 -1.770 H11 HUM 45 HUM H12 H12 H 0 1 N N N -8.188 16.205 13.380 -6.516 -1.859 0.168 H12 HUM 46 HUM H13 H13 H 0 1 N N N -9.126 14.735 13.811 -6.525 -1.104 -1.444 H13 HUM 47 HUM H14 H14 H 0 1 N N N -7.276 17.134 16.018 -8.505 -1.832 1.563 H14 HUM 48 HUM H15 H15 H 0 1 N N N -8.325 18.381 17.870 -10.965 -1.734 1.621 H15 HUM 49 HUM H16 H16 H 0 1 N N N -10.759 18.205 18.246 -12.206 -0.790 -0.285 H16 HUM 50 HUM H17 H17 H 0 1 N N N -12.140 16.805 16.757 -10.986 0.056 -2.249 H17 HUM 51 HUM H18 H18 H 0 1 N N N -11.093 15.568 14.899 -8.526 -0.033 -2.304 H18 HUM 52 HUM H19 H19 H 0 1 N N N -4.986 13.829 15.278 -4.637 -1.612 -0.709 H19 HUM 53 HUM H20 H20 H 0 1 N N N -3.706 12.303 13.814 -2.188 -1.425 -0.634 H20 HUM 54 HUM H21 H21 H 0 1 N N N 0.910 5.957 11.624 4.765 -0.193 -2.347 H21 HUM 55 HUM H22 H22 H 0 1 N N N 2.167 7.107 11.055 6.236 0.407 -3.150 H22 HUM 56 HUM H23 H23 H 0 1 N N N 0.518 7.701 11.446 6.266 -1.148 -2.286 H23 HUM 57 HUM H24 H24 H 0 1 N N N 0.107 6.385 6.861 8.109 -1.094 0.219 H24 HUM 58 HUM H25 H25 H 0 1 N N N -2.175 5.278 5.584 9.060 -3.177 0.071 H25 HUM 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 HUM O30 N29 SING N N 1 HUM N29 C27 SING N N 2 HUM O28 C27 DOUB N N 3 HUM C27 C02 SING N N 4 HUM O34 S31 DOUB N N 5 HUM O33 S31 DOUB N N 6 HUM C04 N05 SING N N 7 HUM C04 C03 SING N N 8 HUM C02 S31 SING N N 9 HUM C02 C03 SING N N 10 HUM C02 C01 SING N N 11 HUM S31 C32 SING N N 12 HUM N05 C06 SING N N 13 HUM N05 C10 SING N N 14 HUM C06 C07 DOUB N N 15 HUM O11 C10 DOUB N N 16 HUM C10 C09 SING N N 17 HUM F14 C13 SING N N 18 HUM C07 C08 SING N N 19 HUM C09 C08 DOUB N N 20 HUM C08 C12 SING N N 21 HUM C13 C12 DOUB Y N 22 HUM C13 C15 SING Y N 23 HUM C12 C26 SING Y N 24 HUM C15 C16 DOUB Y N 25 HUM C26 C25 DOUB Y N 26 HUM C16 C25 SING Y N 27 HUM C16 O17 SING N N 28 HUM C18 O17 SING N N 29 HUM C18 C19 SING N N 30 HUM C19 C24 DOUB Y N 31 HUM C19 C20 SING Y N 32 HUM C24 C23 SING Y N 33 HUM C20 C21 DOUB Y N 34 HUM C23 C22 DOUB Y N 35 HUM C21 C22 SING Y N 36 HUM C15 H1 SING N N 37 HUM C01 H2 SING N N 38 HUM C01 H3 SING N N 39 HUM C01 H4 SING N N 40 HUM C03 H5 SING N N 41 HUM C03 H6 SING N N 42 HUM C04 H7 SING N N 43 HUM C04 H8 SING N N 44 HUM C06 H9 SING N N 45 HUM C07 H10 SING N N 46 HUM C09 H11 SING N N 47 HUM C18 H12 SING N N 48 HUM C18 H13 SING N N 49 HUM C20 H14 SING N N 50 HUM C21 H15 SING N N 51 HUM C22 H16 SING N N 52 HUM C23 H17 SING N N 53 HUM C24 H18 SING N N 54 HUM C25 H19 SING N N 55 HUM C26 H20 SING N N 56 HUM C32 H21 SING N N 57 HUM C32 H22 SING N N 58 HUM C32 H23 SING N N 59 HUM N29 H24 SING N N 60 HUM O30 H25 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 HUM SMILES ACDLabs 12.01 "C3(C=C(c1ccc(cc1F)OCc2ccccc2)C=CN3CCC(C)(S(C)(=O)=O)C(NO)=O)=O" HUM InChI InChI 1.03 "InChI=1S/C24H25FN2O6S/c1-24(23(29)26-30,34(2,31)32)11-13-27-12-10-18(14-22(27)28)20-9-8-19(15-21(20)25)33-16-17-6-4-3-5-7-17/h3-10,12,14-15,30H,11,13,16H2,1-2H3,(H,26,29)/t24-/m0/s1" HUM InChIKey InChI 1.03 RPIBMYVEZQVKQW-DEOSSOPVSA-N HUM SMILES_CANONICAL CACTVS 3.385 "C[C@](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc2F)(C(=O)NO)[S](C)(=O)=O" HUM SMILES CACTVS 3.385 "C[C](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc2F)(C(=O)NO)[S](C)(=O)=O" HUM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3ccccc3)(C(=O)NO)S(=O)(=O)C" HUM SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCN1C=CC(=CC1=O)c2ccc(cc2F)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 HUM "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide" HUM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-4-[4-(2-fluoranyl-4-phenylmethoxy-phenyl)-2-oxidanylidene-pyridin-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 HUM "Create component" 2018-07-20 RCSB HUM "Initial release" 2019-06-26 RCSB ##