data_QGF # _chem_comp.id QGF _chem_comp.name "N-[(2S,4S)-1-({4-[(2,4-dichlorobenzyl)oxy]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 H29 Cl2 F N4 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 563.470 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QGF _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 3Q2G _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 QGF C1 C1 C 0 1 N N N 9.153 -12.108 3.722 -4.990 -2.790 2.843 C1 QGF 1 QGF CL1 CL1 CL 0 0 N N N 10.531 -14.800 21.215 9.165 -3.360 -0.052 CL1 QGF 2 QGF C2 C2 C 0 1 N N S 10.058 -12.203 4.954 -4.879 -1.456 2.103 C2 QGF 3 QGF CL2 CL2 CL 0 0 N N N 11.544 -11.416 17.210 7.866 1.872 0.301 CL2 QGF 4 QGF C3 C3 C 0 1 N N N 9.159 -12.152 6.183 -3.443 -1.264 1.611 C3 QGF 5 QGF C4 C4 C 0 1 N N S 9.870 -11.632 7.443 -3.286 0.145 1.034 C4 QGF 6 QGF C5 C5 C 0 1 N N N 10.507 -10.264 7.190 -3.723 1.175 2.078 C5 QGF 7 QGF C6 C6 C 0 1 N N N 8.723 -11.477 8.446 -1.821 0.384 0.664 C6 QGF 8 QGF S7 S7 S 0 1 N N N 9.108 -10.712 10.046 -1.607 2.100 0.119 S7 QGF 9 QGF O8 O8 O 0 1 N N N 10.126 -9.707 10.011 -2.264 2.315 -1.122 O8 QGF 10 QGF O9 O9 O 0 1 N N N 7.906 -10.455 10.729 -1.786 2.995 1.208 O9 QGF 11 QGF N10 N10 N 0 1 N N N 9.761 -11.942 10.940 0.004 2.220 -0.246 N10 QGF 12 QGF C11 C11 C 0 1 N N N 8.924 -13.104 11.266 0.488 1.927 -1.602 C11 QGF 13 QGF C12 C12 C 0 1 N N N 8.960 -13.311 12.783 1.606 0.884 -1.512 C12 QGF 14 QGF C13 C13 C 0 1 N N N 10.393 -13.510 13.250 2.689 1.384 -0.552 C13 QGF 15 QGF C14 C14 C 0 1 N N N 11.190 -12.223 12.953 2.089 1.571 0.843 C14 QGF 16 QGF C15 C15 C 0 1 N N N 11.151 -11.890 11.443 0.976 2.628 0.778 C15 QGF 17 QGF O16 O16 O 0 1 N N N 10.351 -13.817 14.652 3.749 0.428 -0.490 O16 QGF 18 QGF C17 C17 C 0 1 N N N 11.592 -13.916 15.359 5.032 0.998 -0.227 C17 QGF 19 QGF C18 C18 C 0 1 Y N N 11.327 -14.130 16.828 6.069 -0.094 -0.183 C18 QGF 20 QGF C19 C19 C 0 1 Y N N 11.120 -15.425 17.289 5.695 -1.410 -0.385 C19 QGF 21 QGF C20 C20 C 0 1 Y N N 10.873 -15.629 18.641 6.646 -2.413 -0.346 C20 QGF 22 QGF C21 C21 C 0 1 Y N N 10.832 -14.552 19.524 7.971 -2.101 -0.103 C21 QGF 23 QGF C23 C23 C 0 1 Y N N 11.040 -13.266 19.066 8.346 -0.784 0.100 C23 QGF 24 QGF C24 C24 C 0 1 Y N N 11.290 -13.056 17.724 7.395 0.220 0.054 C24 QGF 25 QGF N26 N26 N 0 1 N N N 10.884 -12.623 7.904 -4.120 0.278 -0.163 N26 QGF 26 QGF O27 O27 O 0 1 N N N 10.504 -13.909 8.334 -5.141 1.258 -0.209 O27 QGF 27 QGF C28 C28 C 0 1 N N N 12.208 -12.366 7.940 -3.915 -0.532 -1.221 C28 QGF 28 QGF O29 O29 O 0 1 N N N 12.939 -13.252 8.348 -4.606 -0.421 -2.212 O29 QGF 29 QGF C30 C30 C 0 1 Y N N 10.856 -13.489 4.872 -5.818 -1.455 0.925 C30 QGF 30 QGF N31 N31 N 0 1 Y N N 10.235 -14.669 4.791 -6.768 -0.543 0.863 N31 QGF 31 QGF C32 C32 C 0 1 Y N N 10.927 -15.792 4.696 -7.612 -0.510 -0.155 C32 QGF 32 QGF C33 C33 C 0 1 Y N N 12.322 -15.718 4.681 -7.486 -1.453 -1.166 C33 QGF 33 QGF F34 F34 F 0 1 N N N 13.070 -16.844 4.602 -8.328 -1.452 -2.223 F34 QGF 34 QGF C35 C35 C 0 1 Y N N 12.946 -14.476 4.770 -6.473 -2.398 -1.064 C35 QGF 35 QGF N36 N36 N 0 1 Y N N 12.183 -13.398 4.862 -5.665 -2.363 -0.018 N36 QGF 36 QGF H1 H1 H 0 1 N N N 9.768 -12.142 2.811 -4.356 -2.768 3.730 H1 QGF 37 QGF H1A H1A H 0 1 N N N 8.448 -12.952 3.719 -6.025 -2.955 3.142 H1A QGF 38 QGF H1B H1B H 0 1 N N N 8.593 -11.162 3.751 -4.668 -3.598 2.186 H1B QGF 39 QGF H2 H2 H 0 1 N N N 10.779 -11.374 5.011 -5.143 -0.642 2.779 H2 QGF 40 QGF H3 H3 H 0 1 N N N 8.317 -11.480 5.963 -2.753 -1.394 2.444 H3 QGF 41 QGF H3A H3A H 0 1 N N N 8.801 -13.172 6.388 -3.223 -2.000 0.838 H3A QGF 42 QGF H5 H5 H 0 1 N N N 11.007 -9.917 8.106 -3.059 1.122 2.940 H5 QGF 43 QGF H5A H5A H 0 1 N N N 11.245 -10.348 6.378 -3.676 2.174 1.644 H5A QGF 44 QGF H5B H5B H 0 1 N N N 9.727 -9.544 6.903 -4.745 0.963 2.392 H5B QGF 45 QGF H6 H6 H 0 1 N N N 7.961 -10.846 7.965 -1.191 0.197 1.534 H6 QGF 46 QGF H6A H6A H 0 1 N N N 8.345 -12.488 8.658 -1.535 -0.292 -0.142 H6A QGF 47 QGF H11 H11 H 0 1 N N N 7.890 -12.924 10.938 -0.330 1.534 -2.205 H11 QGF 48 QGF H11A H11A H 0 0 N N N 9.312 -13.999 10.757 0.875 2.839 -2.057 H11A QGF 49 QGF H12 H12 H 0 1 N N N 8.536 -12.426 13.280 1.198 -0.056 -1.141 H12 QGF 50 QGF H12A H12A H 0 0 N N N 8.367 -14.201 13.042 2.039 0.728 -2.500 H12A QGF 51 QGF H13 H13 H 0 1 N N N 10.894 -14.337 12.725 3.080 2.336 -0.911 H13 QGF 52 QGF H14 H14 H 0 1 N N N 10.747 -11.388 13.516 1.676 0.625 1.192 H14 QGF 53 QGF H14A H14A H 0 0 N N N 12.236 -12.369 13.261 2.866 1.905 1.531 H14A QGF 54 QGF H15 H15 H 0 1 N N N 11.761 -12.624 10.895 1.402 3.596 0.513 H15 QGF 55 QGF H15A H15A H 0 0 N N N 11.555 -10.879 11.286 0.479 2.698 1.745 H15A QGF 56 QGF H17 H17 H 0 1 N N N 12.169 -14.765 14.965 5.284 1.707 -1.016 H17 QGF 57 QGF H17A H17A H 0 0 N N N 12.164 -12.986 15.223 5.009 1.516 0.733 H17A QGF 58 QGF H19 H19 H 0 1 N N N 11.151 -16.261 16.606 4.660 -1.654 -0.574 H19 QGF 59 QGF H20 H20 H 0 1 N N N 10.711 -16.631 19.011 6.353 -3.440 -0.504 H20 QGF 60 QGF H23 H23 H 0 1 N N N 11.007 -12.432 19.751 9.381 -0.540 0.290 H23 QGF 61 QGF HO27 HO27 H 0 0 N N N 11.276 -14.398 8.593 -5.638 1.270 -1.038 HO27 QGF 62 QGF H28 H28 H 0 1 N N N 12.604 -11.414 7.620 -3.136 -1.279 -1.186 H28 QGF 63 QGF H32 H32 H 0 1 N N N 10.424 -16.746 4.631 -8.387 0.240 -0.200 H32 QGF 64 QGF H35 H35 H 0 1 N N N 14.023 -14.395 4.764 -6.345 -3.147 -1.831 H35 QGF 65 # 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 QGF C1 C2 SING N N 1 QGF CL1 C21 SING N N 2 QGF C2 C3 SING N N 3 QGF C2 C30 SING N N 4 QGF CL2 C24 SING N N 5 QGF C3 C4 SING N N 6 QGF C4 C5 SING N N 7 QGF C4 C6 SING N N 8 QGF C4 N26 SING N N 9 QGF C6 S7 SING N N 10 QGF S7 O8 DOUB N N 11 QGF S7 O9 DOUB N N 12 QGF S7 N10 SING N N 13 QGF N10 C11 SING N N 14 QGF N10 C15 SING N N 15 QGF C11 C12 SING N N 16 QGF C12 C13 SING N N 17 QGF C13 C14 SING N N 18 QGF C13 O16 SING N N 19 QGF C14 C15 SING N N 20 QGF O16 C17 SING N N 21 QGF C17 C18 SING N N 22 QGF C18 C19 DOUB Y N 23 QGF C18 C24 SING Y N 24 QGF C19 C20 SING Y N 25 QGF C20 C21 DOUB Y N 26 QGF C21 C23 SING Y N 27 QGF C23 C24 DOUB Y N 28 QGF N26 O27 SING N N 29 QGF N26 C28 SING N N 30 QGF C28 O29 DOUB N N 31 QGF C30 N31 DOUB Y N 32 QGF C30 N36 SING Y N 33 QGF N31 C32 SING Y N 34 QGF C32 C33 DOUB Y N 35 QGF C33 F34 SING N N 36 QGF C33 C35 SING Y N 37 QGF C35 N36 DOUB Y N 38 QGF C1 H1 SING N N 39 QGF C1 H1A SING N N 40 QGF C1 H1B SING N N 41 QGF C2 H2 SING N N 42 QGF C3 H3 SING N N 43 QGF C3 H3A SING N N 44 QGF C5 H5 SING N N 45 QGF C5 H5A SING N N 46 QGF C5 H5B SING N N 47 QGF C6 H6 SING N N 48 QGF C6 H6A SING N N 49 QGF C11 H11 SING N N 50 QGF C11 H11A SING N N 51 QGF C12 H12 SING N N 52 QGF C12 H12A SING N N 53 QGF C13 H13 SING N N 54 QGF C14 H14 SING N N 55 QGF C14 H14A SING N N 56 QGF C15 H15 SING N N 57 QGF C15 H15A SING N N 58 QGF C17 H17 SING N N 59 QGF C17 H17A SING N N 60 QGF C19 H19 SING N N 61 QGF C20 H20 SING N N 62 QGF C23 H23 SING N N 63 QGF O27 HO27 SING N N 64 QGF C28 H28 SING N N 65 QGF C32 H32 SING N N 66 QGF C35 H35 SING N N 67 # 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 QGF SMILES ACDLabs 12.01 "O=S(=O)(N2CCC(OCc1ccc(Cl)cc1Cl)CC2)CC(N(O)C=O)(C)CC(c3ncc(F)cn3)C" QGF SMILES_CANONICAL CACTVS 3.370 "C[C@@H](C[C@@](C)(C[S](=O)(=O)N1CC[C@@H](CC1)OCc2ccc(Cl)cc2Cl)N(O)C=O)c3ncc(F)cn3" QGF SMILES CACTVS 3.370 "C[CH](C[C](C)(C[S](=O)(=O)N1CC[CH](CC1)OCc2ccc(Cl)cc2Cl)N(O)C=O)c3ncc(F)cn3" QGF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CC1)OCc2ccc(cc2Cl)Cl)N(C=O)O)c3ncc(cn3)F" QGF SMILES "OpenEye OEToolkits" 1.7.0 "CC(CC(C)(CS(=O)(=O)N1CCC(CC1)OCc2ccc(cc2Cl)Cl)N(C=O)O)c3ncc(cn3)F" QGF InChI InChI 1.03 "InChI=1S/C23H29Cl2FN4O5S/c1-16(22-27-11-19(26)12-28-22)10-23(2,30(32)15-31)14-36(33,34)29-7-5-20(6-8-29)35-13-17-3-4-18(24)9-21(17)25/h3-4,9,11-12,15-16,20,32H,5-8,10,13-14H2,1-2H3/t16-,23-/m0/s1" QGF InChIKey InChI 1.03 YSYXAGMNRKARQB-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 QGF "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,4S)-1-({4-[(2,4-dichlorobenzyl)oxy]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide" QGF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(2S,4S)-1-[4-[(2,4-dichlorophenyl)methoxy]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 QGF "Create component" 2011-01-07 PDBJ QGF "Modify aromatic_flag" 2011-06-04 RCSB QGF "Modify descriptor" 2011-06-04 RCSB #