data_QHF # _chem_comp.id QHF _chem_comp.name "N-[(2S,4S)-1-({4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H34 F 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 2011-01-07 _chem_comp.pdbx_modified_date 2011-06-04 _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 511.610 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QHF _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 3Q2H _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 QHF C1 C1 C 0 1 N N N 9.221 -14.525 2.406 -4.149 3.533 -1.616 C1 QHF 1 QHF F1 F1 F 0 1 N N N 12.815 -19.119 3.919 -7.532 0.196 2.387 F1 QHF 2 QHF N1 N1 N 0 1 N N N 9.311 -14.075 9.602 1.068 -2.031 -0.423 N1 QHF 3 QHF O1 O1 O 0 1 N N N 9.361 -11.640 8.848 -0.629 -2.275 -2.151 O1 QHF 4 QHF S1 S1 S 0 1 N N N 8.495 -12.802 8.845 -0.536 -1.858 -0.795 S1 QHF 5 QHF C2 C2 C 0 1 N N S 9.924 -14.521 3.756 -3.973 2.024 -1.435 C2 QHF 6 QHF N2 N2 N 0 1 Y N N 10.154 -13.968 18.305 8.718 1.631 1.043 N2 QHF 7 QHF O2 O2 O 0 1 N N N 7.168 -12.732 9.421 -1.213 -2.564 0.236 O2 QHF 8 QHF C3 C3 C 0 1 N N N 8.929 -14.228 4.897 -2.542 1.727 -0.983 C3 QHF 9 QHF N3 N3 N 0 1 N N N 10.406 -14.641 6.783 -3.168 -0.407 0.034 N3 QHF 10 QHF O3 O3 O 0 1 Y N N 10.069 -15.355 18.227 8.212 2.439 0.299 O3 QHF 11 QHF C4 C4 C 0 1 N N S 9.465 -13.677 6.223 -2.311 0.215 -0.979 C4 QHF 12 QHF N4 N4 N 0 1 Y N N 11.973 -15.691 3.955 -5.833 0.615 -0.732 N4 QHF 13 QHF O4 O4 O 0 1 N N N 9.938 -15.922 7.109 -4.125 -1.378 -0.348 O4 QHF 14 QHF C5 C5 C 0 1 N N N 10.194 -12.392 5.992 -2.652 -0.356 -2.356 C5 QHF 15 QHF N5 N5 N 0 1 Y N N 9.976 -16.970 3.687 -4.876 2.013 0.828 N5 QHF 16 QHF O5 O5 O 0 1 N N N 12.411 -15.394 7.520 -3.753 -0.571 2.168 O5 QHF 17 QHF C6 C6 C 0 1 N N N 8.271 -13.404 7.156 -0.845 -0.076 -0.655 C6 QHF 18 QHF C7 C7 C 0 1 N N N 8.385 -15.080 10.179 1.495 -2.256 0.964 C7 QHF 19 QHF C8 C8 C 0 1 N N N 8.266 -14.934 11.671 2.546 -1.205 1.334 C8 QHF 20 QHF C9 C9 C 0 1 N N N 9.643 -14.995 12.310 3.684 -1.247 0.312 C9 QHF 21 QHF C10 C10 C 0 1 N N N 9.420 -14.923 13.812 4.753 -0.222 0.697 C10 QHF 22 QHF C11 C11 C 0 1 N N N 10.668 -14.663 14.641 5.947 -0.348 -0.251 C11 QHF 23 QHF C12 C12 C 0 1 Y N N 10.424 -14.636 16.126 6.999 0.661 0.128 C12 QHF 24 QHF C13 C13 C 0 1 Y N N 10.354 -13.547 17.058 8.073 0.500 1.034 C13 QHF 25 QHF C14 C14 C 0 1 N N N 10.462 -12.093 16.911 8.406 -0.735 1.829 C14 QHF 26 QHF C15 C15 C 0 1 Y N N 10.239 -15.748 16.929 7.135 1.933 -0.319 C15 QHF 27 QHF C16 C16 C 0 1 N N N 10.198 -17.204 16.676 6.250 2.639 -1.313 C16 QHF 28 QHF C17 C17 C 0 1 N N N 10.515 -13.838 11.824 3.136 -0.914 -1.078 C17 QHF 29 QHF C18 C18 C 0 1 N N N 10.564 -13.687 10.323 2.091 -1.967 -1.476 C18 QHF 30 QHF C19 C19 C 0 1 N N N 11.735 -14.498 7.040 -3.044 -0.056 1.329 C19 QHF 31 QHF C20 C20 C 0 1 Y N N 10.657 -15.828 3.808 -4.943 1.526 -0.394 C20 QHF 32 QHF C21 C21 C 0 1 Y N N 12.692 -16.806 3.985 -6.701 0.153 0.155 C21 QHF 33 QHF C22 C22 C 0 1 Y N N 12.076 -18.018 3.879 -6.663 0.642 1.453 C22 QHF 34 QHF C23 C23 C 0 1 Y N N 10.709 -18.078 3.734 -5.710 1.601 1.769 C23 QHF 35 QHF H1 H1 H 0 1 N N N 9.952 -14.736 1.612 -3.895 4.042 -0.686 H1 QHF 36 QHF H1A H1A H 0 1 N N N 8.441 -15.300 2.401 -3.493 3.882 -2.413 H1A QHF 37 QHF H1B H1B H 0 1 N N N 8.761 -13.541 2.229 -5.185 3.749 -1.877 H1B QHF 38 QHF H2 H2 H 0 1 N N N 10.656 -13.711 3.889 -4.167 1.520 -2.382 H2 QHF 39 QHF H3 H3 H 0 1 N N N 8.224 -13.478 4.510 -1.839 2.201 -1.668 H3 QHF 40 QHF H3A H3A H 0 1 N N N 8.436 -15.182 5.133 -2.391 2.121 0.023 H3A QHF 41 QHF HO4 HO4 H 0 1 N N N 10.653 -16.442 7.458 -4.643 -1.731 0.388 HO4 QHF 42 QHF H5 H5 H 0 1 N N N 10.573 -12.008 6.950 -1.970 0.055 -3.100 H5 QHF 43 QHF H5A H5A H 0 1 N N N 11.037 -12.567 5.308 -2.554 -1.442 -2.334 H5A QHF 44 QHF H5B H5B H 0 1 N N N 9.508 -11.656 5.548 -3.677 -0.090 -2.617 H5B QHF 45 QHF H6 H6 H 0 1 N N N 7.748 -14.367 7.254 -0.625 0.252 0.361 H6 QHF 46 QHF H6A H6A H 0 1 N N N 7.670 -12.636 6.647 -0.204 0.460 -1.356 H6A QHF 47 QHF H7 H7 H 0 1 N N N 7.390 -14.943 9.730 0.637 -2.165 1.630 H7 QHF 48 QHF H7A H7A H 0 1 N N N 8.769 -16.086 9.952 1.926 -3.253 1.056 H7A QHF 49 QHF H8 H8 H 0 1 N N N 7.799 -13.966 11.906 2.089 -0.216 1.329 H8 QHF 50 QHF H8A H8A H 0 1 N N N 7.645 -15.750 12.068 2.941 -1.419 2.327 H8A QHF 51 QHF H9 H9 H 0 1 N N N 10.171 -15.920 12.037 4.125 -2.243 0.299 H9 QHF 52 QHF H10 H10 H 0 1 N N N 8.716 -14.100 14.004 4.336 0.783 0.624 H10 QHF 53 QHF H10A H10A H 0 0 N N N 9.003 -15.889 14.133 5.081 -0.406 1.720 H10A QHF 54 QHF H11 H11 H 0 1 N N N 11.389 -15.467 14.430 6.364 -1.353 -0.178 H11 QHF 55 QHF H11A H11A H 0 0 N N N 11.073 -13.684 14.346 5.619 -0.164 -1.274 H11A QHF 56 QHF H14 H14 H 0 1 N N N 10.353 -11.615 17.896 7.890 -0.700 2.789 H14 QHF 57 QHF H14A H14A H 0 0 N N N 11.445 -11.839 16.488 8.087 -1.620 1.277 H14A QHF 58 QHF H14B H14B H 0 0 N N N 9.669 -11.733 16.239 9.482 -0.780 1.998 H14B QHF 59 QHF H16 H16 H 0 1 N N N 10.030 -17.737 17.624 6.617 3.653 -1.469 H16 QHF 60 QHF H16A H16A H 0 0 N N N 9.379 -17.432 15.977 6.264 2.098 -2.259 H16A QHF 61 QHF H16B H16B H 0 0 N N N 11.154 -17.527 16.239 5.231 2.676 -0.930 H16B QHF 62 QHF H17 H17 H 0 1 N N N 10.107 -12.907 12.245 2.673 0.073 -1.060 H17 QHF 63 QHF H17A H17A H 0 0 N N N 11.541 -14.015 12.180 3.952 -0.920 -1.801 H17A QHF 64 QHF H18 H18 H 0 1 N N N 11.375 -14.330 9.950 2.571 -2.941 -1.579 H18 QHF 65 QHF H18A H18A H 0 0 N N N 10.761 -12.628 10.101 1.627 -1.685 -2.421 H18A QHF 66 QHF H19 H19 H 0 1 N N N 12.210 -13.555 6.810 -2.314 0.684 1.621 H19 QHF 67 QHF H21 H21 H 0 1 N N N 13.765 -16.754 4.093 -7.428 -0.593 -0.128 H21 QHF 68 QHF H23 H23 H 0 1 N N N 10.224 -19.040 3.657 -5.650 2.004 2.769 H23 QHF 69 # 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 QHF C1 C2 SING N N 1 QHF F1 C22 SING N N 2 QHF N1 S1 SING N N 3 QHF N1 C7 SING N N 4 QHF N1 C18 SING N N 5 QHF O1 S1 DOUB N N 6 QHF S1 O2 DOUB N N 7 QHF S1 C6 SING N N 8 QHF C2 C3 SING N N 9 QHF C2 C20 SING N N 10 QHF N2 O3 SING Y N 11 QHF N2 C13 DOUB Y N 12 QHF C3 C4 SING N N 13 QHF N3 C4 SING N N 14 QHF N3 O4 SING N N 15 QHF N3 C19 SING N N 16 QHF O3 C15 SING Y N 17 QHF C4 C5 SING N N 18 QHF C4 C6 SING N N 19 QHF N4 C20 DOUB Y N 20 QHF N4 C21 SING Y N 21 QHF N5 C20 SING Y N 22 QHF N5 C23 DOUB Y N 23 QHF O5 C19 DOUB N N 24 QHF C7 C8 SING N N 25 QHF C8 C9 SING N N 26 QHF C9 C10 SING N N 27 QHF C9 C17 SING N N 28 QHF C10 C11 SING N N 29 QHF C11 C12 SING N N 30 QHF C12 C13 SING Y N 31 QHF C12 C15 DOUB Y N 32 QHF C13 C14 SING N N 33 QHF C15 C16 SING N N 34 QHF C17 C18 SING N N 35 QHF C21 C22 DOUB Y N 36 QHF C22 C23 SING Y N 37 QHF C1 H1 SING N N 38 QHF C1 H1A SING N N 39 QHF C1 H1B SING N N 40 QHF C2 H2 SING N N 41 QHF C3 H3 SING N N 42 QHF C3 H3A SING N N 43 QHF O4 HO4 SING N N 44 QHF C5 H5 SING N N 45 QHF C5 H5A SING N N 46 QHF C5 H5B SING N N 47 QHF C6 H6 SING N N 48 QHF C6 H6A SING N N 49 QHF C7 H7 SING N N 50 QHF C7 H7A SING N N 51 QHF C8 H8 SING N N 52 QHF C8 H8A SING N N 53 QHF C9 H9 SING N N 54 QHF C10 H10 SING N N 55 QHF C10 H10A SING N N 56 QHF C11 H11 SING N N 57 QHF C11 H11A SING N N 58 QHF C14 H14 SING N N 59 QHF C14 H14A SING N N 60 QHF C14 H14B SING N N 61 QHF C16 H16 SING N N 62 QHF C16 H16A SING N N 63 QHF C16 H16B SING N N 64 QHF C17 H17 SING N N 65 QHF C17 H17A SING N N 66 QHF C18 H18 SING N N 67 QHF C18 H18A SING N N 68 QHF C19 H19 SING N N 69 QHF C21 H21 SING N N 70 QHF C23 H23 SING N N 71 # 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 QHF SMILES ACDLabs 12.01 "Fc1cnc(nc1)C(C)CC(N(O)C=O)(C)CS(=O)(=O)N3CCC(CCc2c(onc2C)C)CC3" QHF SMILES_CANONICAL CACTVS 3.370 "C[C@@H](C[C@@](C)(C[S](=O)(=O)N1CC[C@@H](CC1)CCc2c(C)onc2C)N(O)C=O)c3ncc(F)cn3" QHF SMILES CACTVS 3.370 "C[CH](C[C](C)(C[S](=O)(=O)N1CC[CH](CC1)CCc2c(C)onc2C)N(O)C=O)c3ncc(F)cn3" QHF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c(c(on1)C)CCC2CCN(CC2)S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(cn3)F)N(C=O)O" QHF SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c(c(on1)C)CCC2CCN(CC2)S(=O)(=O)CC(C)(CC(C)c3ncc(cn3)F)N(C=O)O" QHF InChI InChI 1.03 "InChI=1S/C23H34FN5O5S/c1-16(22-25-12-20(24)13-26-22)11-23(4,29(31)15-30)14-35(32,33)28-9-7-19(8-10-28)5-6-21-17(2)27-34-18(21)3/h12-13,15-16,19,31H,5-11,14H2,1-4H3/t16-,23-/m0/s1" QHF InChIKey InChI 1.03 UAGAABCJKYADIR-HJPURHCSSA-N # 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 QHF "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,4S)-1-({4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide" QHF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(2S,4S)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-1-yl]sulfonyl-4-(5-fluoropyrimidin-2-yl)-2-methyl-pentan-2-yl]-N-hydroxy-methanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QHF "Create component" 2011-01-07 PDBJ QHF "Modify aromatic_flag" 2011-06-04 RCSB QHF "Modify descriptor" 2011-06-04 RCSB #