data_HBW # _chem_comp.id HBW _chem_comp.name "(2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H22 Cl2 F3 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-03 _chem_comp.pdbx_modified_date 2019-05-24 _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 628.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HBW _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 6Q2W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HBW C1 C1 C 0 1 Y N N -0.845 -31.874 16.533 -1.409 -2.420 0.300 C1 HBW 1 HBW C2 C2 C 0 1 Y N N -0.693 -31.582 15.190 -2.431 -1.501 0.458 C2 HBW 2 HBW C3 C3 C 0 1 Y N N -1.687 -31.892 14.257 -3.592 -1.625 -0.285 C3 HBW 3 HBW C4 C4 C 0 1 Y N N -2.837 -32.547 14.704 -3.731 -2.666 -1.183 C4 HBW 4 HBW C5 C5 C 0 1 Y N N -2.961 -32.834 16.036 -2.710 -3.585 -1.340 C5 HBW 5 HBW C6 C6 C 0 1 Y N N -1.973 -32.497 16.950 -1.548 -3.462 -0.599 C6 HBW 6 HBW O10 O1 O 0 1 N N N -0.123 -30.339 18.243 0.792 -1.472 0.386 O10 HBW 7 HBW F22 F1 F 0 1 N N N -2.628 -25.941 17.346 3.666 0.498 -3.838 F22 HBW 8 HBW C21 C7 C 0 1 N N N -2.431 -25.991 18.652 3.287 1.399 -2.838 C21 HBW 9 HBW F24 F2 F 0 1 N N N -3.267 -26.860 19.185 3.976 2.604 -3.010 F24 HBW 10 HBW F23 F3 F 0 1 N N N -2.612 -24.787 19.127 1.910 1.634 -2.919 F23 HBW 11 HBW C18 C8 C 0 1 Y N N -1.022 -26.411 18.987 3.619 0.820 -1.487 C18 HBW 12 HBW N17 N1 N 0 1 Y N N -0.723 -27.690 18.761 2.725 0.083 -0.872 N17 HBW 13 HBW C19 C9 C 0 1 Y N N -0.098 -25.495 19.536 4.867 1.076 -0.930 C19 HBW 14 HBW C20 C10 C 0 1 Y N N 1.198 -25.857 19.890 5.185 0.550 0.309 C20 HBW 15 HBW N25 N2 N 0 1 Y N N 2.122 -25.014 20.356 6.429 0.790 0.895 N25 HBW 16 HBW C26 C11 C 0 1 Y N N 3.044 -24.511 19.529 7.655 0.631 0.300 C26 HBW 17 HBW C27 C12 C 0 1 Y N N 3.783 -23.638 20.306 8.580 0.972 1.217 C27 HBW 18 HBW N28 N3 N 0 1 Y N N 3.260 -23.650 21.548 7.944 1.330 2.342 N28 HBW 19 HBW C29 C13 C 0 1 Y N N 2.191 -24.516 21.579 6.655 1.230 2.161 C29 HBW 20 HBW C15 C14 C 0 1 Y N N 1.561 -27.265 19.607 4.210 -0.238 0.964 C15 HBW 21 HBW C16 C15 C 0 1 Y N N 0.528 -28.165 19.016 2.966 -0.457 0.327 C16 HBW 22 HBW C14 C16 C 0 1 Y N N 2.831 -27.781 19.878 4.457 -0.807 2.222 C14 HBW 23 HBW C13 C17 C 0 1 Y N N 3.104 -29.101 19.584 3.495 -1.562 2.823 C13 HBW 24 HBW C12 C18 C 0 1 Y N N 2.135 -29.952 19.051 2.266 -1.777 2.206 C12 HBW 25 HBW C11 C19 C 0 1 Y N N 0.844 -29.502 18.762 1.995 -1.247 0.976 C11 HBW 26 HBW C9 C20 C 0 1 N N N 0.221 -31.528 17.532 -0.141 -2.282 1.104 C9 HBW 27 HBW CL7 CL1 CL 0 0 N N N 0.810 -30.737 14.662 -2.257 -0.194 1.586 CL7 HBW 28 HBW CL8 CL2 CL 0 0 N N N -2.214 -32.874 18.676 -0.263 -4.611 -0.803 CL8 HBW 29 HBW S30 S1 S 0 1 N N N -1.488 -31.588 12.669 -4.895 -0.455 -0.084 S30 HBW 30 HBW O31 O2 O 0 1 N N N -2.017 -32.779 11.943 -5.941 -0.868 -0.952 O31 HBW 31 HBW O32 O3 O 0 1 N N N -0.083 -31.719 12.301 -5.068 -0.284 1.316 O32 HBW 32 HBW N33 N4 N 0 1 N N N -2.200 -30.326 12.062 -4.346 0.994 -0.669 N33 HBW 33 HBW C37 C21 C 0 1 N N N -2.089 -29.150 12.953 -4.330 1.398 -2.086 C37 HBW 34 HBW C36 C22 C 0 1 N N N -3.501 -28.567 13.010 -3.219 2.473 -2.179 C36 HBW 35 HBW C35 C23 C 0 1 N N N -4.380 -29.383 12.062 -3.395 3.221 -0.831 C35 HBW 36 HBW C34 C24 C 0 1 N N S -3.627 -30.686 11.903 -3.801 2.093 0.141 C34 HBW 37 HBW C38 C25 C 0 1 N N N -3.969 -31.483 10.641 -4.845 2.597 1.104 C38 HBW 38 HBW O39 O4 O 0 1 N N N -3.353 -31.420 9.584 -5.944 2.085 1.128 O39 HBW 39 HBW N40 N5 N 0 1 N N N -4.988 -32.328 10.741 -4.557 3.616 1.937 N40 HBW 40 HBW C41 C26 C 0 1 N N N -5.901 -32.572 11.852 -5.573 4.106 2.873 C41 HBW 41 HBW H1 H1 H 0 1 N N N -3.616 -32.823 14.009 -4.638 -2.763 -1.762 H1 HBW 42 HBW H2 H2 H 0 1 N N N -3.851 -33.336 16.385 -2.819 -4.399 -2.042 H2 HBW 43 HBW H3 H3 H 0 1 N N N -0.410 -24.472 19.687 5.584 1.683 -1.462 H3 HBW 44 HBW H4 H4 H 0 1 N N N 3.182 -24.737 18.482 7.843 0.296 -0.709 H4 HBW 45 HBW H5 H5 H 0 1 N N N 4.628 -23.052 19.977 9.651 0.960 1.071 H5 HBW 46 HBW H6 H6 H 0 1 N N N 1.549 -24.740 22.418 5.896 1.457 2.895 H6 HBW 47 HBW H7 H7 H 0 1 N N N 3.593 -27.152 20.314 5.406 -0.649 2.712 H7 HBW 48 HBW H8 H8 H 0 1 N N N 4.095 -29.486 19.772 3.688 -1.999 3.792 H8 HBW 49 HBW H9 H9 H 0 1 N N N 2.389 -30.984 18.857 1.519 -2.379 2.703 H9 HBW 50 HBW H10 H10 H 0 1 N N N 0.330 -32.357 18.246 -0.368 -1.814 2.062 H10 HBW 51 HBW H11 H11 H 0 1 N N N 1.173 -31.371 17.004 0.290 -3.269 1.274 H11 HBW 52 HBW H12 H12 H 0 1 N N N -1.755 -29.454 13.956 -4.087 0.545 -2.721 H12 HBW 53 HBW H13 H13 H 0 1 N N N -1.383 -28.415 12.538 -5.293 1.822 -2.371 H13 HBW 54 HBW H14 H14 H 0 1 N N N -3.485 -27.514 12.692 -2.233 2.012 -2.244 H14 HBW 55 HBW H15 H15 H 0 1 N N N -3.893 -28.635 14.036 -3.391 3.142 -3.023 H15 HBW 56 HBW H16 H16 H 0 1 N N N -4.490 -28.873 11.093 -2.457 3.682 -0.521 H16 HBW 57 HBW H17 H17 H 0 1 N N N -5.374 -29.556 12.500 -4.185 3.968 -0.905 H17 HBW 58 HBW H18 H18 H 0 1 N N N -3.901 -31.319 12.760 -2.926 1.744 0.690 H18 HBW 59 HBW H19 H19 H 0 1 N N N -5.156 -32.884 9.927 -3.678 4.025 1.918 H19 HBW 60 HBW H20 H20 H 0 1 N N N -6.625 -33.350 11.568 -5.873 3.298 3.539 H20 HBW 61 HBW H21 H21 H 0 1 N N N -5.329 -32.906 12.730 -5.160 4.927 3.460 H21 HBW 62 HBW H22 H22 H 0 1 N N N -6.438 -31.643 12.096 -6.440 4.459 2.315 H22 HBW 63 # # 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 HBW O39 C38 DOUB N N 1 HBW C38 N40 SING N N 2 HBW C38 C34 SING N N 3 HBW N40 C41 SING N N 4 HBW C34 C35 SING N N 5 HBW C34 N33 SING N N 6 HBW O31 S30 DOUB N N 7 HBW C35 C36 SING N N 8 HBW N33 S30 SING N N 9 HBW N33 C37 SING N N 10 HBW O32 S30 DOUB N N 11 HBW S30 C3 SING N N 12 HBW C37 C36 SING N N 13 HBW C3 C4 DOUB Y N 14 HBW C3 C2 SING Y N 15 HBW CL7 C2 SING N N 16 HBW C4 C5 SING Y N 17 HBW C2 C1 DOUB Y N 18 HBW C5 C6 DOUB Y N 19 HBW C1 C6 SING Y N 20 HBW C1 C9 SING N N 21 HBW C6 CL8 SING N N 22 HBW F22 C21 SING N N 23 HBW C9 O10 SING N N 24 HBW O10 C11 SING N N 25 HBW C21 C18 SING N N 26 HBW C21 F23 SING N N 27 HBW C21 F24 SING N N 28 HBW N17 C18 DOUB Y N 29 HBW N17 C16 SING Y N 30 HBW C11 C16 DOUB Y N 31 HBW C11 C12 SING Y N 32 HBW C18 C19 SING Y N 33 HBW C16 C15 SING Y N 34 HBW C12 C13 DOUB Y N 35 HBW C26 C27 DOUB Y N 36 HBW C26 N25 SING Y N 37 HBW C19 C20 DOUB Y N 38 HBW C13 C14 SING Y N 39 HBW C15 C14 DOUB Y N 40 HBW C15 C20 SING Y N 41 HBW C20 N25 SING N N 42 HBW C27 N28 SING Y N 43 HBW N25 C29 SING Y N 44 HBW N28 C29 DOUB Y N 45 HBW C4 H1 SING N N 46 HBW C5 H2 SING N N 47 HBW C19 H3 SING N N 48 HBW C26 H4 SING N N 49 HBW C27 H5 SING N N 50 HBW C29 H6 SING N N 51 HBW C14 H7 SING N N 52 HBW C13 H8 SING N N 53 HBW C12 H9 SING N N 54 HBW C9 H10 SING N N 55 HBW C9 H11 SING N N 56 HBW C37 H12 SING N N 57 HBW C37 H13 SING N N 58 HBW C36 H14 SING N N 59 HBW C36 H15 SING N N 60 HBW C35 H16 SING N N 61 HBW C35 H17 SING N N 62 HBW C34 H18 SING N N 63 HBW N40 H19 SING N N 64 HBW C41 H20 SING N N 65 HBW C41 H21 SING N N 66 HBW C41 H22 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 HBW InChI InChI 1.03 "InChI=1S/C26H22Cl2F3N5O4S/c1-32-25(37)18-5-3-10-36(18)41(38,39)21-8-7-17(27)16(23(21)28)13-40-20-6-2-4-15-19(35-11-9-33-14-35)12-22(26(29,30)31)34-24(15)20/h2,4,6-9,11-12,14,18H,3,5,10,13H2,1H3,(H,32,37)/t18-/m0/s1" HBW InChIKey InChI 1.03 YPZVBDHGFDAMKP-SFHVURJKSA-N HBW SMILES_CANONICAL CACTVS 3.385 "CNC(=O)[C@@H]1CCCN1[S](=O)(=O)c2ccc(Cl)c(COc3cccc4c(cc(nc34)C(F)(F)F)n5ccnc5)c2Cl" HBW SMILES CACTVS 3.385 "CNC(=O)[CH]1CCCN1[S](=O)(=O)c2ccc(Cl)c(COc3cccc4c(cc(nc34)C(F)(F)F)n5ccnc5)c2Cl" HBW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC(=O)[C@@H]1CCCN1S(=O)(=O)c2ccc(c(c2Cl)COc3cccc4c3nc(cc4n5ccnc5)C(F)(F)F)Cl" HBW SMILES "OpenEye OEToolkits" 2.0.6 "CNC(=O)C1CCCN1S(=O)(=O)c2ccc(c(c2Cl)COc3cccc4c3nc(cc4n5ccnc5)C(F)(F)F)Cl" # _pdbx_chem_comp_identifier.comp_id HBW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HBW "Create component" 2018-12-03 EBI HBW "Initial release" 2019-05-29 RCSB ##