data_XI1 # _chem_comp.id XI1 _chem_comp.name "N-[4-(3-chloranyl-4-cyano-phenoxy)cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 Cl F3 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-18 _chem_comp.pdbx_modified_date 2016-08-18 _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 382.786 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XI1 _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 5A5I _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 XI1 F1 F1 F 0 1 N N N 71.977 -2.984 -3.597 -3.638 -2.328 0.054 F1 XI1 1 XI1 C2 C2 C 0 1 N N N 73.084 -2.913 -2.881 -4.112 -1.268 -0.728 C2 XI1 2 XI1 F3 F3 F 0 1 N N N 73.872 -3.932 -3.158 -3.101 -0.838 -1.593 F3 XI1 3 XI1 F4 F4 F 0 1 N N N 73.710 -1.793 -3.137 -5.214 -1.696 -1.475 F4 XI1 4 XI1 S5 S5 S 0 1 N N N 72.590 -3.086 -1.134 -4.609 0.103 0.351 S5 XI1 5 XI1 O6 O6 O 0 1 N N N 71.174 -3.120 -0.861 -4.912 1.259 -0.419 O6 XI1 6 XI1 O7 O7 O 0 1 N N N 73.520 -3.826 -0.371 -5.494 -0.355 1.364 O7 XI1 7 XI1 N8 N8 N 0 1 N N N 72.909 -1.694 -0.255 -3.226 0.508 1.168 N8 XI1 8 XI1 C9 C9 C 0 1 N N N 72.201 -0.618 -0.794 -2.078 1.052 0.440 C9 XI1 9 XI1 C11 C11 C 0 1 N N N 71.272 -0.071 0.245 -1.365 2.087 1.312 C11 XI1 10 XI1 C12 C12 C 0 1 N N N 70.446 0.999 -0.430 -0.165 2.655 0.551 C12 XI1 11 XI1 C13 C13 C 0 1 N N N 71.246 1.781 -1.492 0.805 1.523 0.209 C13 XI1 12 XI1 C15 C15 C 0 1 N N N 72.318 1.119 -2.346 0.092 0.487 -0.663 C15 XI1 13 XI1 C16 C16 C 0 1 N N N 73.171 0.389 -1.358 -1.108 -0.081 0.098 C16 XI1 14 XI1 O17 O17 O 0 1 N N N 70.322 2.181 -2.442 1.926 2.053 -0.501 O17 XI1 15 XI1 C18 C18 C 0 1 Y N N 70.008 3.490 -2.317 3.084 1.349 -0.439 C18 XI1 16 XI1 C19 C19 C 0 1 Y N N 70.977 4.571 -1.847 4.240 1.865 -1.014 C19 XI1 17 XI1 C20 C20 C 0 1 Y N N 70.605 5.862 -1.795 5.418 1.154 -0.954 C20 XI1 18 XI1 C21 C21 C 0 1 Y N N 69.330 6.122 -2.227 5.451 -0.088 -0.314 C21 XI1 19 XI1 C22 C22 C 0 1 N N N 69.044 7.476 -2.277 6.674 -0.831 -0.249 C22 XI1 20 XI1 N23 N23 N 0 1 N N N 68.814 8.607 -2.381 7.644 -1.419 -0.197 N23 XI1 21 XI1 C24 C24 C 0 1 Y N N 68.456 5.131 -2.628 4.286 -0.604 0.264 C24 XI1 22 XI1 CL25 CL25 CL 0 0 N N N 66.868 5.477 -3.144 4.319 -2.146 1.060 CL25 XI1 23 XI1 C26 C26 C 0 1 Y N N 68.811 3.802 -2.662 3.112 0.118 0.203 C26 XI1 24 XI1 H8 H8 H 0 1 N N N 72.631 -1.831 0.696 -3.177 0.385 2.129 H8 XI1 25 XI1 H9 H9 H 0 1 N N N 71.585 -0.983 -1.629 -2.421 1.526 -0.479 H9 XI1 26 XI1 H111 H111 H 0 0 N N N 70.619 -0.869 0.627 -2.056 2.894 1.556 H111 XI1 27 XI1 H112 H112 H 0 0 N N N 71.847 0.362 1.077 -1.021 1.613 2.231 H112 XI1 28 XI1 H161 H161 H 0 0 N N N 73.545 1.066 -0.576 -0.764 -0.555 1.017 H161 XI1 29 XI1 H162 H162 H 0 0 N N N 74.020 -0.106 -1.851 -1.616 -0.819 -0.524 H162 XI1 30 XI1 H121 H121 H 0 0 N N N 69.583 0.523 -0.918 -0.509 3.129 -0.368 H121 XI1 31 XI1 H122 H122 H 0 0 N N N 70.091 1.705 0.335 0.343 3.393 1.173 H122 XI1 32 XI1 H13 H13 H 0 1 N N N 71.690 2.660 -1.003 1.149 1.049 1.128 H13 XI1 33 XI1 H151 H151 H 0 0 N N N 71.867 0.419 -3.065 -0.252 0.961 -1.582 H151 XI1 34 XI1 H152 H152 H 0 0 N N N 72.907 1.874 -2.888 0.783 -0.320 -0.907 H152 XI1 35 XI1 H19 H19 H 0 1 N N N 71.978 4.295 -1.551 4.215 2.824 -1.508 H19 XI1 36 XI1 H26 H26 H 0 1 N N N 68.105 3.045 -2.969 2.213 -0.277 0.652 H26 XI1 37 XI1 H20 H20 H 0 1 N N N 71.264 6.640 -1.438 6.315 1.556 -1.401 H20 XI1 38 # 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 XI1 F1 C2 SING N N 1 XI1 C2 F3 SING N N 2 XI1 C2 F4 SING N N 3 XI1 C2 S5 SING N N 4 XI1 S5 O6 DOUB N N 5 XI1 S5 O7 DOUB N N 6 XI1 S5 N8 SING N N 7 XI1 N8 C9 SING N N 8 XI1 C9 C11 SING N N 9 XI1 C9 C16 SING N N 10 XI1 C11 C12 SING N N 11 XI1 C12 C13 SING N N 12 XI1 C13 C15 SING N N 13 XI1 C13 O17 SING N N 14 XI1 C15 C16 SING N N 15 XI1 O17 C18 SING N N 16 XI1 C18 C19 SING Y N 17 XI1 C18 C26 DOUB Y N 18 XI1 C19 C20 DOUB Y N 19 XI1 C20 C21 SING Y N 20 XI1 C21 C22 SING N N 21 XI1 C21 C24 DOUB Y N 22 XI1 C22 N23 TRIP N N 23 XI1 C24 CL25 SING N N 24 XI1 C24 C26 SING Y N 25 XI1 N8 H8 SING N N 26 XI1 C9 H9 SING N N 27 XI1 C11 H111 SING N N 28 XI1 C11 H112 SING N N 29 XI1 C16 H161 SING N N 30 XI1 C16 H162 SING N N 31 XI1 C12 H121 SING N N 32 XI1 C12 H122 SING N N 33 XI1 C13 H13 SING N N 34 XI1 C15 H151 SING N N 35 XI1 C15 H152 SING N N 36 XI1 C19 H19 SING N N 37 XI1 C26 H26 SING N N 38 XI1 C20 H20 SING N N 39 # 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 XI1 InChI InChI 1.03 "InChI=1S/C14H14ClF3N2O3S/c15-13-7-12(4-1-9(13)8-19)23-11-5-2-10(3-6-11)20-24(21,22)14(16,17)18/h1,4,7,10-11,20H,2-3,5-6H2/t10-,11-" XI1 InChIKey InChI 1.03 AMFHXCAGSKYZAM-XYPYZODXSA-N XI1 SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)[S](=O)(=O)N[C@H]1CC[C@@H](CC1)Oc2ccc(C#N)c(Cl)c2" XI1 SMILES CACTVS 3.385 "FC(F)(F)[S](=O)(=O)N[CH]1CC[CH](CC1)Oc2ccc(C#N)c(Cl)c2" XI1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1OC2CCC(CC2)NS(=O)(=O)C(F)(F)F)Cl)C#N" XI1 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1OC2CCC(CC2)NS(=O)(=O)C(F)(F)F)Cl)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 XI1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-(3-chloranyl-4-cyano-phenoxy)cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XI1 "Create component" 2015-06-18 EBI XI1 "Initial release" 2016-08-23 RCSB #