data_QF1 # _chem_comp.id QF1 _chem_comp.name "5-bromo-3-chloro-N-[1-cyclopentyl-2-(methylsulfonyl)-1H-imidazol-4-yl]-2-hydroxybenzene-1-sulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 Br Cl N3 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-21 _chem_comp.pdbx_modified_date 2020-04-10 _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 498.800 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QF1 _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 6UOZ _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 QF1 C10 C1 C 0 1 N N N -5.784 -47.681 -9.782 3.275 -2.989 -1.577 C10 QF1 1 QF1 C13 C2 C 0 1 N N N -3.984 -46.103 -11.508 4.328 0.025 0.783 C13 QF1 2 QF1 C15 C3 C 0 1 N N N -2.013 -45.580 -12.764 5.779 1.279 2.291 C15 QF1 3 QF1 C01 C4 C 0 1 Y N N -8.556 -41.292 -7.087 -3.394 0.063 1.314 C01 QF1 4 QF1 C02 C5 C 0 1 Y N N -8.533 -41.263 -8.463 -3.012 -0.760 0.270 C02 QF1 5 QF1 C03 C6 C 0 1 Y N N -7.342 -41.115 -9.153 -2.263 -0.252 -0.776 C03 QF1 6 QF1 C04 C7 C 0 1 Y N N -6.136 -40.988 -8.469 -1.894 1.079 -0.780 C04 QF1 7 QF1 C05 C8 C 0 1 Y N N -6.159 -41.016 -7.087 -2.275 1.907 0.265 C05 QF1 8 QF1 C06 C9 C 0 1 Y N N -7.359 -41.168 -6.406 -3.026 1.396 1.314 C06 QF1 9 QF1 C07 C10 C 0 1 Y N N -3.634 -43.786 -10.545 2.557 1.474 -0.308 C07 QF1 10 QF1 C08 C11 C 0 1 Y N N -3.783 -43.260 -9.319 1.387 1.225 -0.937 C08 QF1 11 QF1 C09 C12 C 0 1 Y N N -4.301 -45.300 -9.115 2.196 -0.688 -0.340 C09 QF1 12 QF1 C11 C13 C 0 1 N N N -3.211 -45.028 -13.541 6.174 1.665 0.843 C11 QF1 13 QF1 C12 C14 C 0 1 N N N -4.478 -45.522 -12.839 5.506 0.585 -0.032 C12 QF1 14 QF1 C14 C15 C 0 1 N N N -2.574 -46.618 -11.798 4.320 0.785 2.126 C14 QF1 15 QF1 N01 N1 N 0 1 N N N -3.551 -41.969 -8.881 0.524 2.186 -1.490 N01 QF1 16 QF1 N02 N2 N 0 1 Y N N -3.972 -45.091 -10.430 3.069 0.256 0.070 N02 QF1 17 QF1 N03 N3 N 0 1 Y N N -4.176 -44.181 -8.427 1.194 -0.105 -0.940 N03 QF1 18 QF1 O01 O1 O 0 1 N N N -5.002 -40.899 -6.372 -1.912 3.217 0.263 O01 QF1 19 QF1 O02 O2 O 0 1 N N N -4.881 -40.971 -10.770 -0.677 0.634 -2.985 O02 QF1 20 QF1 O03 O3 O 0 1 N N N -4.032 -39.588 -9.002 -1.590 2.916 -2.533 O03 QF1 21 QF1 O04 O4 O 0 1 N N N -3.681 -47.740 -8.272 1.048 -2.921 -0.108 O04 QF1 22 QF1 O05 O5 O 0 1 N N N -5.655 -46.735 -7.387 3.199 -2.537 1.052 O05 QF1 23 QF1 S01 S1 S 0 1 N N N -4.611 -40.800 -9.405 -0.939 1.725 -2.113 S01 QF1 24 QF1 S02 S2 S 0 1 N N N -4.824 -46.932 -8.503 2.379 -2.424 -0.104 S02 QF1 25 QF1 BR01 BR1 BR 0 0 N N N -10.130 -41.433 -9.424 -3.515 -2.583 0.273 BR01 QF1 26 QF1 CL01 CL1 CL 0 0 N N N -7.353 -41.205 -4.689 -3.511 2.431 2.621 CL01 QF1 27 QF1 H1 H1 H 0 1 N N N -6.123 -48.675 -9.453 4.238 -2.483 -1.633 H1 QF1 28 QF1 H2 H2 H 0 1 N N N -6.658 -47.050 -10.002 3.434 -4.066 -1.515 H2 QF1 29 QF1 H3 H3 H 0 1 N N N -5.170 -47.785 -10.689 2.691 -2.759 -2.468 H3 QF1 30 QF1 H4 H4 H 0 1 N N N -4.627 -46.948 -11.222 4.468 -1.041 0.958 H4 QF1 31 QF1 H5 H5 H 0 1 N N N -1.295 -46.049 -13.453 6.418 0.480 2.665 H5 QF1 32 QF1 H6 H6 H 0 1 N N N -1.514 -44.772 -12.208 5.820 2.146 2.951 H6 QF1 33 QF1 H7 H7 H 0 1 N N N -9.487 -41.409 -6.552 -3.982 -0.335 2.128 H7 QF1 34 QF1 H8 H8 H 0 1 N N N -7.348 -41.098 -10.233 -1.965 -0.897 -1.590 H8 QF1 35 QF1 H9 H9 H 0 1 N N N -3.311 -43.273 -11.439 3.006 2.442 -0.140 H9 QF1 36 QF1 H10 H10 H 0 1 N N N -3.188 -45.395 -14.578 5.787 2.653 0.592 H10 QF1 37 QF1 H11 H11 H 0 1 N N N -3.185 -43.928 -13.540 7.258 1.638 0.723 H11 QF1 38 QF1 H12 H12 H 0 1 N N N -5.174 -44.689 -12.664 6.219 -0.210 -0.253 H12 QF1 39 QF1 H13 H13 H 0 1 N N N -4.977 -46.297 -13.439 5.142 1.028 -0.959 H13 QF1 40 QF1 H14 H14 H 0 1 N N N -2.606 -47.614 -12.265 3.633 1.630 2.082 H14 QF1 41 QF1 H15 H15 H 0 1 N N N -1.974 -46.664 -10.877 4.050 0.114 2.943 H15 QF1 42 QF1 H16 H16 H 0 1 N N N -2.635 -41.706 -9.185 0.786 3.120 -1.506 H16 QF1 43 QF1 H17 H17 H 0 1 N N N -5.198 -40.938 -5.443 -2.584 3.811 -0.100 H17 QF1 44 # # 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 QF1 C11 C12 SING N N 1 QF1 C11 C15 SING N N 2 QF1 C12 C13 SING N N 3 QF1 C15 C14 SING N N 4 QF1 C14 C13 SING N N 5 QF1 C13 N02 SING N N 6 QF1 O02 S01 DOUB N N 7 QF1 C07 N02 SING Y N 8 QF1 C07 C08 DOUB Y N 9 QF1 N02 C09 SING Y N 10 QF1 C10 S02 SING N N 11 QF1 BR01 C02 SING N N 12 QF1 S01 O03 DOUB N N 13 QF1 S01 N01 SING N N 14 QF1 S01 C04 SING N N 15 QF1 C08 N01 SING N N 16 QF1 C08 N03 SING Y N 17 QF1 C03 C04 DOUB Y N 18 QF1 C03 C02 SING Y N 19 QF1 C09 S02 SING N N 20 QF1 C09 N03 DOUB Y N 21 QF1 S02 O04 DOUB N N 22 QF1 S02 O05 DOUB N N 23 QF1 C04 C05 SING Y N 24 QF1 C02 C01 DOUB Y N 25 QF1 C01 C06 SING Y N 26 QF1 C05 C06 DOUB Y N 27 QF1 C05 O01 SING N N 28 QF1 C06 CL01 SING N N 29 QF1 C10 H1 SING N N 30 QF1 C10 H2 SING N N 31 QF1 C10 H3 SING N N 32 QF1 C13 H4 SING N N 33 QF1 C15 H5 SING N N 34 QF1 C15 H6 SING N N 35 QF1 C01 H7 SING N N 36 QF1 C03 H8 SING N N 37 QF1 C07 H9 SING N N 38 QF1 C11 H10 SING N N 39 QF1 C11 H11 SING N N 40 QF1 C12 H12 SING N N 41 QF1 C12 H13 SING N N 42 QF1 C14 H14 SING N N 43 QF1 C14 H15 SING N N 44 QF1 N01 H16 SING N N 45 QF1 O01 H17 SING N N 46 # # 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 QF1 SMILES ACDLabs 12.01 "CS(c2nc(cn2C1CCCC1)NS(c3cc(cc(c3O)Cl)Br)(=O)=O)(=O)=O" QF1 InChI InChI 1.03 "InChI=1S/C15H17BrClN3O5S2/c1-26(22,23)15-18-13(8-20(15)10-4-2-3-5-10)19-27(24,25)12-7-9(16)6-11(17)14(12)21/h6-8,10,19,21H,2-5H2,1H3" QF1 InChIKey InChI 1.03 ZBIVDOJYQHNICX-UHFFFAOYSA-N QF1 SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)c1nc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C3CCCC3" QF1 SMILES CACTVS 3.385 "C[S](=O)(=O)c1nc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C3CCCC3" QF1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1nc(cn1C2CCCC2)NS(=O)(=O)c3cc(cc(c3O)Cl)Br" QF1 SMILES "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1nc(cn1C2CCCC2)NS(=O)(=O)c3cc(cc(c3O)Cl)Br" # # 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 QF1 "SYSTEMATIC NAME" ACDLabs 12.01 "5-bromo-3-chloro-N-[1-cyclopentyl-2-(methylsulfonyl)-1H-imidazol-4-yl]-2-hydroxybenzene-1-sulfonamide" QF1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-bromanyl-3-chloranyl-~{N}-(1-cyclopentyl-2-methylsulfonyl-imidazol-4-yl)-2-oxidanyl-benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QF1 "Create component" 2019-10-21 RCSB QF1 "Initial release" 2020-04-15 RCSB ##