data_XPF # _chem_comp.id XPF _chem_comp.name "N-{(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]tetrahydrofuran-3-yl}propane-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N2 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-02 _chem_comp.pdbx_modified_date 2015-05-01 _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 392.492 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XPF _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 4X48 _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 XPF C21 C1 C 0 1 Y N N 55.091 81.033 52.363 -4.350 0.442 0.234 C21 XPF 1 XPF C18 C2 C 0 1 Y N N 57.461 80.912 52.202 -2.302 -0.866 -0.309 C18 XPF 2 XPF C16 C3 C 0 1 Y N N 56.492 83.090 52.232 -2.089 1.155 0.998 C16 XPF 3 XPF C19 C4 C 0 1 Y N N 58.715 81.462 52.125 -0.937 -1.048 -0.242 C19 XPF 4 XPF C25 C5 C 0 1 N N N 51.402 79.989 51.738 -8.204 0.149 -0.470 C25 XPF 5 XPF C23 C6 C 0 1 Y N N 53.518 79.376 52.863 -6.383 1.460 0.597 C23 XPF 6 XPF C15 C7 C 0 1 Y N N 57.750 83.656 52.156 -0.725 0.969 1.056 C15 XPF 7 XPF C22 C8 C 0 1 Y N N 54.848 79.842 53.015 -5.028 1.482 0.798 C22 XPF 8 XPF C24 C9 C 0 1 Y N N 52.751 80.213 52.087 -6.835 0.394 -0.129 C24 XPF 9 XPF C17 C10 C 0 1 Y N N 56.352 81.718 52.262 -2.888 0.240 0.309 C17 XPF 10 XPF C14 C11 C 0 1 Y N N 58.848 82.828 52.108 -0.146 -0.133 0.440 C14 XPF 11 XPF C5 C12 C 0 1 N N N 62.075 85.426 52.703 3.839 -2.646 -0.244 C5 XPF 12 XPF C3 C13 C 0 1 N N N 61.197 84.830 50.652 1.670 -2.725 0.562 C3 XPF 13 XPF C1 C14 C 0 1 N N S 60.568 85.520 52.771 3.267 -1.229 -0.447 C1 XPF 14 XPF C2 C15 C 0 1 N N S 60.076 84.680 51.624 1.742 -1.404 -0.246 C2 XPF 15 XPF C11 C16 C 0 1 N N N 61.432 86.823 56.236 3.335 2.575 -0.582 C11 XPF 16 XPF C12 C17 C 0 1 N N N 59.509 88.378 56.083 5.631 2.693 -1.558 C12 XPF 17 XPF C10 C18 C 0 1 N N N 60.276 87.277 55.381 4.506 1.753 -1.122 C10 XPF 18 XPF N26 N1 N 0 1 N N N 50.307 79.798 51.407 -9.290 -0.045 -0.741 N26 XPF 19 XPF N6 N2 N 0 1 N N N 60.109 84.933 54.046 3.814 -0.308 0.553 N6 XPF 20 XPF O8 O1 O 0 1 N N N 59.037 85.179 56.334 6.073 -0.264 -0.350 O8 XPF 21 XPF O9 O2 O 0 1 N N N 58.041 86.453 54.401 5.375 1.369 1.372 O9 XPF 22 XPF O4 O3 O 0 1 N N N 62.401 84.941 51.400 2.728 -3.526 -0.007 O4 XPF 23 XPF O13 O4 O 0 1 N N N 60.132 83.314 52.046 1.199 -0.316 0.505 O13 XPF 24 XPF S20 S1 S 0 1 Y N N 53.662 81.576 51.583 -5.478 -0.626 -0.589 S20 XPF 25 XPF S7 S2 S 0 1 N N N 59.185 85.912 55.097 5.116 0.643 0.178 S7 XPF 26 XPF H1 H1 H 0 1 N N N 57.346 79.838 52.215 -2.916 -1.576 -0.843 H1 XPF 27 XPF H2 H2 H 0 1 N N N 55.617 83.722 52.268 -2.539 2.012 1.478 H2 XPF 28 XPF H3 H3 H 0 1 N N N 59.588 80.828 52.078 -0.483 -1.903 -0.720 H3 XPF 29 XPF H4 H4 H 0 1 N N N 53.148 78.464 53.308 -7.042 2.221 0.987 H4 XPF 30 XPF H5 H5 H 0 1 N N N 57.869 84.729 52.135 -0.106 1.676 1.588 H5 XPF 31 XPF H6 H6 H 0 1 N N N 55.598 79.316 53.586 -4.536 2.263 1.359 H6 XPF 32 XPF H7 H7 H 0 1 N N N 62.446 84.730 53.470 4.376 -2.960 -1.139 H7 XPF 33 XPF H8 H8 H 0 1 N N N 62.524 86.418 52.861 4.512 -2.655 0.614 H8 XPF 34 XPF H9 H9 H 0 1 N N N 61.048 85.735 50.044 1.856 -2.538 1.619 H9 XPF 35 XPF H10 H10 H 0 1 N N N 61.244 83.950 49.994 0.703 -3.208 0.420 H10 XPF 36 XPF H11 H11 H 0 1 N N N 60.235 86.563 52.667 3.484 -0.871 -1.453 H11 XPF 37 XPF H12 H12 H 0 1 N N N 59.101 85.002 51.230 1.233 -1.505 -1.204 H12 XPF 38 XPF H13 H13 H 0 1 N N N 62.112 87.669 56.414 3.667 3.165 0.272 H13 XPF 39 XPF H14 H14 H 0 1 N N N 61.052 86.450 57.198 2.968 3.242 -1.363 H14 XPF 40 XPF H15 H15 H 0 1 N N N 61.976 86.018 55.720 2.533 1.905 -0.271 H15 XPF 41 XPF H16 H16 H 0 1 N N N 60.177 89.233 56.265 5.964 3.283 -0.704 H16 XPF 42 XPF H17 H17 H 0 1 N N N 58.668 88.699 55.451 6.466 2.107 -1.943 H17 XPF 43 XPF H18 H18 H 0 1 N N N 59.125 88.002 57.043 5.265 3.360 -2.339 H18 XPF 44 XPF H19 H19 H 0 1 N N N 60.633 87.622 54.400 4.174 1.163 -1.976 H19 XPF 45 XPF H20 H20 H 0 1 N N N 59.554 84.132 53.821 3.413 -0.256 1.435 H20 XPF 46 # 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 XPF C3 O4 SING N N 1 XPF C3 C2 SING N N 2 XPF O4 C5 SING N N 3 XPF N26 C25 TRIP N N 4 XPF S20 C24 SING Y N 5 XPF S20 C21 SING Y N 6 XPF C2 O13 SING N N 7 XPF C2 C1 SING N N 8 XPF C25 C24 SING N N 9 XPF O13 C14 SING N N 10 XPF C24 C23 DOUB Y N 11 XPF C14 C19 DOUB Y N 12 XPF C14 C15 SING Y N 13 XPF C19 C18 SING Y N 14 XPF C15 C16 DOUB Y N 15 XPF C18 C17 DOUB Y N 16 XPF C16 C17 SING Y N 17 XPF C17 C21 SING N N 18 XPF C21 C22 DOUB Y N 19 XPF C5 C1 SING N N 20 XPF C1 N6 SING N N 21 XPF C23 C22 SING Y N 22 XPF N6 S7 SING N N 23 XPF O9 S7 DOUB N N 24 XPF S7 C10 SING N N 25 XPF S7 O8 DOUB N N 26 XPF C10 C12 SING N N 27 XPF C10 C11 SING N N 28 XPF C18 H1 SING N N 29 XPF C16 H2 SING N N 30 XPF C19 H3 SING N N 31 XPF C23 H4 SING N N 32 XPF C15 H5 SING N N 33 XPF C22 H6 SING N N 34 XPF C5 H7 SING N N 35 XPF C5 H8 SING N N 36 XPF C3 H9 SING N N 37 XPF C3 H10 SING N N 38 XPF C1 H11 SING N N 39 XPF C2 H12 SING N N 40 XPF C11 H13 SING N N 41 XPF C11 H14 SING N N 42 XPF C11 H15 SING N N 43 XPF C12 H16 SING N N 44 XPF C12 H17 SING N N 45 XPF C12 H18 SING N N 46 XPF C10 H19 SING N N 47 XPF N6 H20 SING N N 48 # 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 XPF SMILES ACDLabs 12.01 "O=S(=O)(NC3COCC3Oc2ccc(c1sc(C#N)cc1)cc2)C(C)C" XPF InChI InChI 1.03 "InChI=1S/C18H20N2O4S2/c1-12(2)26(21,22)20-16-10-23-11-17(16)24-14-5-3-13(4-6-14)18-8-7-15(9-19)25-18/h3-8,12,16-17,20H,10-11H2,1-2H3/t16-,17+/m0/s1" XPF InChIKey InChI 1.03 TTYKUKSFWHEBLI-DLBZAZTESA-N XPF SMILES_CANONICAL CACTVS 3.385 "CC(C)[S](=O)(=O)N[C@H]1COC[C@H]1Oc2ccc(cc2)c3sc(cc3)C#N" XPF SMILES CACTVS 3.385 "CC(C)[S](=O)(=O)N[CH]1COC[CH]1Oc2ccc(cc2)c3sc(cc3)C#N" XPF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)S(=O)(=O)N[C@H]1COC[C@H]1Oc2ccc(cc2)c3ccc(s3)C#N" XPF SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)S(=O)(=O)NC1COCC1Oc2ccc(cc2)c3ccc(s3)C#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 XPF "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]tetrahydrofuran-3-yl}propane-2-sulfonamide" XPF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XPF "Create component" 2014-12-02 RCSB XPF "Initial release" 2015-05-06 RCSB #