data_1EZ # _chem_comp.id 1EZ _chem_comp.name "N-(4-sulfamoylphenyl)-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 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 2013-01-09 _chem_comp.pdbx_modified_date 2013-02-08 _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 348.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1EZ _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 4ILX _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 1EZ C10 C10 C 0 1 N N N 17.821 6.038 12.816 -0.963 1.084 -0.209 C10 1EZ 1 1EZ C13 C13 C 0 1 N N N 19.491 8.094 12.648 -3.403 0.662 -0.072 C13 1EZ 2 1EZ C15 C15 C 0 1 N N N 19.098 10.583 12.965 -4.287 -1.146 1.408 C15 1EZ 3 1EZ C17 C17 C 0 1 N N N 21.371 9.748 12.541 -4.381 -1.406 -1.076 C17 1EZ 4 1EZ C20 C20 C 0 1 N N N 19.230 10.172 14.383 -5.667 -0.486 1.391 C20 1EZ 5 1EZ C21 C21 C 0 1 N N N 19.645 7.952 14.035 -4.782 1.323 -0.089 C21 1EZ 6 1EZ C22 C22 C 0 1 N N N 20.857 8.394 12.060 -3.300 -0.334 -1.229 C22 1EZ 7 1EZ C24 C24 C 0 1 Y N N 17.539 1.898 15.514 2.873 -0.618 -0.565 C24 1EZ 8 1EZ N01 N01 N 0 1 N N N 15.860 -0.729 16.116 6.349 -0.278 -1.194 N01 1EZ 9 1EZ S02 S02 S 0 1 N N N 15.400 0.748 16.698 5.499 -0.662 0.175 S02 1EZ 10 1EZ O03 O03 O 0 1 N N N 13.966 0.913 16.643 5.291 -2.067 0.138 O03 1EZ 11 1EZ O04 O04 O 0 1 N N N 15.835 0.891 18.085 6.152 -0.001 1.251 O04 1EZ 12 1EZ C05 C05 C 0 1 Y N N 16.169 2.028 15.748 3.909 0.082 0.027 C05 1EZ 13 1EZ C06 C06 C 0 1 Y N N 15.440 3.106 15.252 3.699 1.363 0.502 C06 1EZ 14 1EZ C07 C07 C 0 1 Y N N 16.125 4.081 14.497 2.453 1.948 0.388 C07 1EZ 15 1EZ C08 C08 C 0 1 Y N N 17.505 3.951 14.276 1.411 1.248 -0.206 C08 1EZ 16 1EZ N09 N09 N 0 1 N N N 18.295 4.870 13.499 0.148 1.839 -0.324 N09 1EZ 17 1EZ O11 O11 O 0 1 N N N 16.656 6.418 12.844 -0.868 -0.119 -0.087 O11 1EZ 18 1EZ C12 C12 C 0 1 N N N 18.875 6.809 12.037 -2.322 1.734 -0.226 C12 1EZ 19 1EZ C14 C14 C 0 1 N N N 18.468 9.296 12.508 -3.206 -0.074 1.254 C14 1EZ 20 1EZ C16 C16 C 0 1 N N N 20.381 10.827 12.294 -4.184 -2.143 0.251 C16 1EZ 21 1EZ C18 C18 C 0 1 N N N 21.494 9.332 13.958 -5.761 -0.745 -1.092 C18 1EZ 22 1EZ C19 C19 C 0 1 N N N 20.206 9.047 14.565 -5.863 0.251 0.064 C19 1EZ 23 1EZ C23 C23 C 0 1 Y N N 18.210 2.863 14.772 1.626 -0.036 -0.688 C23 1EZ 24 1EZ H1 H1 H 0 1 N N N 18.407 11.431 12.850 -4.147 -1.671 2.353 H1 1EZ 25 1EZ H2 H2 H 0 1 N N N 22.350 9.982 12.097 -4.308 -2.116 -1.900 H2 1EZ 26 1EZ H3 H3 H 0 1 N N N 19.574 11.036 14.971 -6.437 -1.249 1.500 H3 1EZ 27 1EZ H4 H4 H 0 1 N N N 18.245 9.848 14.750 -5.740 0.224 2.215 H4 1EZ 28 1EZ H5 H5 H 0 1 N N N 18.658 7.795 14.493 -4.855 2.033 0.735 H5 1EZ 29 1EZ H6 H6 H 0 1 N N N 20.287 7.083 14.240 -4.923 1.848 -1.034 H6 1EZ 30 1EZ H7 H7 H 0 1 N N N 20.782 8.406 10.963 -3.440 0.191 -2.174 H7 1EZ 31 1EZ H8 H8 H 0 1 N N N 21.563 7.610 12.371 -2.317 -0.805 -1.217 H8 1EZ 32 1EZ H9 H9 H 0 1 N N N 18.077 1.049 15.909 3.040 -1.618 -0.936 H9 1EZ 33 1EZ H10 H10 H 0 1 N N N 15.424 -1.450 16.654 6.308 -0.860 -1.969 H10 1EZ 34 1EZ H11 H11 H 0 1 N N N 15.580 -0.812 15.159 6.887 0.528 -1.220 H11 1EZ 35 1EZ H12 H12 H 0 1 N N N 14.380 3.193 15.440 4.510 1.907 0.964 H12 1EZ 36 1EZ H13 H13 H 0 1 N N N 15.589 4.926 14.090 2.289 2.949 0.760 H13 1EZ 37 1EZ H14 H14 H 0 1 N N N 19.273 4.674 13.429 0.071 2.792 -0.489 H14 1EZ 38 1EZ H15 H15 H 0 1 N N N 18.417 7.098 11.080 -2.395 2.444 0.599 H15 1EZ 39 1EZ H16 H16 H 0 1 N N N 19.707 6.114 11.850 -2.462 2.259 -1.171 H16 1EZ 40 1EZ H17 H17 H 0 1 N N N 18.168 9.395 11.454 -2.223 -0.545 1.266 H17 1EZ 41 1EZ H18 H18 H 0 1 N N N 17.581 9.089 13.124 -3.279 0.636 2.078 H18 1EZ 42 1EZ H19 H19 H 0 1 N N N 20.796 11.777 12.663 -3.201 -2.614 0.263 H19 1EZ 43 1EZ H20 H20 H 0 1 N N N 20.203 10.900 11.211 -4.954 -2.907 0.360 H20 1EZ 44 1EZ H21 H21 H 0 1 N N N 22.116 8.426 14.008 -5.901 -0.221 -2.037 H21 1EZ 45 1EZ H22 H22 H 0 1 N N N 21.979 10.141 14.523 -6.531 -1.509 -0.983 H22 1EZ 46 1EZ H23 H23 H 0 1 N N N 20.356 8.906 15.645 -6.846 0.722 0.052 H23 1EZ 47 1EZ H24 H24 H 0 1 N N N 19.269 2.767 14.583 0.818 -0.583 -1.150 H24 1EZ 48 # 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 1EZ C12 C13 SING N N 1 1EZ C12 C10 SING N N 2 1EZ C22 C17 SING N N 3 1EZ C22 C13 SING N N 4 1EZ C16 C17 SING N N 5 1EZ C16 C15 SING N N 6 1EZ C14 C13 SING N N 7 1EZ C14 C15 SING N N 8 1EZ C17 C18 SING N N 9 1EZ C13 C21 SING N N 10 1EZ C10 O11 DOUB N N 11 1EZ C10 N09 SING N N 12 1EZ C15 C20 SING N N 13 1EZ N09 C08 SING N N 14 1EZ C18 C19 SING N N 15 1EZ C21 C19 SING N N 16 1EZ C08 C07 DOUB Y N 17 1EZ C08 C23 SING Y N 18 1EZ C20 C19 SING N N 19 1EZ C07 C06 SING Y N 20 1EZ C23 C24 DOUB Y N 21 1EZ C06 C05 DOUB Y N 22 1EZ C24 C05 SING Y N 23 1EZ C05 S02 SING N N 24 1EZ N01 S02 SING N N 25 1EZ O03 S02 DOUB N N 26 1EZ S02 O04 DOUB N N 27 1EZ C15 H1 SING N N 28 1EZ C17 H2 SING N N 29 1EZ C20 H3 SING N N 30 1EZ C20 H4 SING N N 31 1EZ C21 H5 SING N N 32 1EZ C21 H6 SING N N 33 1EZ C22 H7 SING N N 34 1EZ C22 H8 SING N N 35 1EZ C24 H9 SING N N 36 1EZ N01 H10 SING N N 37 1EZ N01 H11 SING N N 38 1EZ C06 H12 SING N N 39 1EZ C07 H13 SING N N 40 1EZ N09 H14 SING N N 41 1EZ C12 H15 SING N N 42 1EZ C12 H16 SING N N 43 1EZ C14 H17 SING N N 44 1EZ C14 H18 SING N N 45 1EZ C16 H19 SING N N 46 1EZ C16 H20 SING N N 47 1EZ C18 H21 SING N N 48 1EZ C18 H22 SING N N 49 1EZ C19 H23 SING N N 50 1EZ C23 H24 SING N N 51 # 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 1EZ SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccc(cc1)NC(=O)CC24CC3CC(CC(C2)C3)C4" 1EZ InChI InChI 1.03 "InChI=1S/C18H24N2O3S/c19-24(22,23)16-3-1-15(2-4-16)20-17(21)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H,20,21)(H2,19,22,23)/t12-,13+,14-,18-" 1EZ InChIKey InChI 1.03 IOBDJZDMMNHNAM-WXZYKRPKSA-N 1EZ SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)c1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1" 1EZ SMILES CACTVS 3.370 "N[S](=O)(=O)c1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1" 1EZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1NC(=O)CC23CC4CC(C2)CC(C4)C3)S(=O)(=O)N" 1EZ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1NC(=O)CC23CC4CC(C2)CC(C4)C3)S(=O)(=O)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 1EZ "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-sulfamoylphenyl)-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide" 1EZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(1-adamantyl)-N-(4-sulfamoylphenyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1EZ "Create component" 2013-01-09 RCSB 1EZ "Initial release" 2013-02-08 RCSB #