data_IZ4 # _chem_comp.id IZ4 _chem_comp.name "N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C28 H29 F N4 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-27 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 584.682 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IZ4 _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 2VEX _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 IZ4 C1 C1 C 0 1 N N S 18.995 16.681 82.154 18.995 16.681 82.154 C1 IZ4 1 IZ4 C2 C2 C 0 1 N N N 20.268 17.303 81.654 20.268 17.303 81.654 C2 IZ4 2 IZ4 C3 C3 C 0 1 N N N 21.418 16.620 82.303 21.418 16.620 82.303 C3 IZ4 3 IZ4 N4 N4 N 0 1 N N N 21.144 15.382 82.714 21.144 15.382 82.714 N4 IZ4 4 IZ4 S5 S5 S 0 1 N N N 19.400 14.948 82.438 19.400 14.948 82.438 S5 IZ4 5 IZ4 O6 O6 O 0 1 N N N 18.454 14.575 83.776 18.454 14.575 83.776 O6 IZ4 6 IZ4 O7 O7 O 0 1 N N N 18.989 14.149 81.015 18.989 14.149 81.015 O7 IZ4 7 IZ4 O9 O9 O 0 1 N N N 22.523 17.125 82.498 22.523 17.125 82.498 O9 IZ4 8 IZ4 C11 C11 C 0 1 Y N N 17.765 16.856 81.300 17.765 16.856 81.300 C11 IZ4 9 IZ4 C12 C12 C 0 1 Y N N 17.846 16.682 79.845 17.846 16.682 79.845 C12 IZ4 10 IZ4 C13 C13 C 0 1 Y N N 16.638 16.857 79.020 16.638 16.857 79.020 C13 IZ4 11 IZ4 C14 C14 C 0 1 Y N N 15.360 17.208 79.663 15.360 17.208 79.663 C14 IZ4 12 IZ4 C15 C15 C 0 1 Y N N 15.290 17.379 81.111 15.290 17.379 81.111 C15 IZ4 13 IZ4 C16 C16 C 0 1 Y N N 16.493 17.204 81.931 16.493 17.204 81.931 C16 IZ4 14 IZ4 C21 C21 C 0 1 N N N 14.124 17.392 78.830 14.124 17.392 78.830 C21 IZ4 15 IZ4 C22 C22 C 0 1 N N S 13.567 18.829 78.895 13.567 18.829 78.895 C22 IZ4 16 IZ4 N45 N45 N 0 1 N N N 12.237 18.814 78.266 12.237 18.814 78.266 N45 IZ4 17 IZ4 S1 S1 S 0 1 N N N 11.125 20.144 78.523 11.125 20.144 78.523 S1 IZ4 18 IZ4 O1 O1 O 0 1 N N N 9.607 19.450 78.137 9.607 19.450 78.137 O1 IZ4 19 IZ4 O2 O2 O 0 1 N N N 11.284 20.644 80.127 11.284 20.644 80.127 O2 IZ4 20 IZ4 C23 C23 C 0 1 N N R 15.536 20.545 76.235 15.536 20.545 76.235 C23 IZ4 21 IZ4 C4 C4 C 0 1 N N N 16.173 21.139 77.481 16.173 21.139 77.481 C4 IZ4 22 IZ4 N11 N11 N 0 1 N N N 14.477 19.653 76.717 14.477 19.653 76.717 N11 IZ4 23 IZ4 C25 C25 C 0 1 N N N 14.528 19.740 78.127 14.528 19.740 78.127 C25 IZ4 24 IZ4 N13 N13 N 0 1 N N N 15.468 20.639 78.682 15.468 20.639 78.682 N13 IZ4 25 IZ4 F1 F1 F 0 1 N N N 11.146 22.371 73.698 11.146 22.371 73.698 F1 IZ4 26 IZ4 C24 C24 C 0 1 Y N N 11.606 22.407 75.068 11.606 22.407 75.068 C24 IZ4 27 IZ4 C26 C26 C 0 1 Y N N 12.511 23.475 75.508 12.511 23.475 75.508 C26 IZ4 28 IZ4 C7 C7 C 0 1 Y N N 11.175 21.377 76.007 11.175 21.377 76.007 C7 IZ4 29 IZ4 C8 C8 C 0 1 Y N N 11.644 21.406 77.384 11.644 21.406 77.384 C8 IZ4 30 IZ4 C9 C9 C 0 1 Y N N 12.551 22.471 77.831 12.551 22.471 77.831 C9 IZ4 31 IZ4 C10 C10 C 0 1 Y N N 12.983 23.506 76.891 12.983 23.506 76.891 C10 IZ4 32 IZ4 C27 C27 C 0 1 N N N 15.907 19.083 74.193 15.907 19.083 74.193 C27 IZ4 33 IZ4 C18 C18 C 0 1 N N N 16.536 19.680 75.440 16.536 19.680 75.440 C18 IZ4 34 IZ4 C17 C17 C 0 1 Y N N 17.729 17.667 73.016 17.729 17.667 73.016 C17 IZ4 35 IZ4 C19 C19 C 0 1 Y N N 16.450 17.737 73.739 16.450 17.737 73.739 C19 IZ4 36 IZ4 C20 C20 C 0 1 Y N N 15.686 16.506 74.006 15.686 16.506 74.006 C20 IZ4 37 IZ4 C28 C28 C 0 1 Y N N 16.201 15.211 73.546 16.201 15.211 73.546 C28 IZ4 38 IZ4 C5 C5 C 0 1 Y N N 17.480 15.147 72.819 17.480 15.147 72.819 C5 IZ4 39 IZ4 C6 C6 C 0 1 Y N N 18.242 16.372 72.556 18.242 16.372 72.556 C6 IZ4 40 IZ4 H1 H1 H 0 1 N N N 18.680 17.211 83.065 18.680 17.211 83.065 H1 IZ4 41 IZ4 H2C1 1H2C H 0 0 N N N 20.335 17.187 80.562 20.335 17.187 80.562 H2C1 IZ4 42 IZ4 H2C2 2H2C H 0 0 N N N 20.282 18.375 81.898 20.282 18.375 81.898 H2C2 IZ4 43 IZ4 H4 H4 H 0 1 N N N 21.816 14.766 83.125 21.816 14.766 83.125 H4 IZ4 44 IZ4 H12 H12 H 0 1 N N N 18.787 16.427 79.381 18.787 16.427 79.381 H12 IZ4 45 IZ4 H16 H16 H 0 1 N N N 16.439 17.332 83.002 16.439 17.332 83.002 H16 IZ4 46 IZ4 H13 H13 H 0 1 N N N 16.689 16.729 77.949 16.689 16.729 77.949 H13 IZ4 47 IZ4 H15 H15 H 0 1 N N N 14.351 17.635 81.579 14.351 17.635 81.579 H15 IZ4 48 IZ4 H211 1H21 H 0 0 N N N 14.374 17.164 77.783 14.374 17.164 77.783 H211 IZ4 49 IZ4 H212 2H21 H 0 0 N N N 13.351 16.717 79.227 13.351 16.717 79.228 H212 IZ4 50 IZ4 H22 H22 H 0 1 N N N 13.477 19.197 79.928 13.477 19.198 79.927 H22 IZ4 51 IZ4 H45 H45 H 0 1 N N N 12.398 18.775 77.280 12.398 18.775 77.280 H45 IZ4 52 IZ4 H23 H23 H 0 1 N N N 15.178 21.352 75.579 15.178 21.352 75.579 H23 IZ4 53 IZ4 H4C1 1H4C H 0 0 N N N 17.232 20.844 77.528 17.232 20.844 77.528 H4C1 IZ4 54 IZ4 H4C2 2H4C H 0 0 N N N 16.099 22.236 77.443 16.099 22.236 77.443 H4C2 IZ4 55 IZ4 H181 1H18 H 0 0 N N N 17.384 20.312 75.138 17.384 20.312 75.138 H181 IZ4 56 IZ4 H182 2H18 H 0 0 N N N 16.861 18.852 76.088 16.861 18.852 76.088 H182 IZ4 57 IZ4 HA HA H 0 1 N N N 15.618 20.876 79.642 15.618 20.876 79.642 HA IZ4 58 IZ4 H26 H26 H 0 1 N N N 12.828 24.237 74.811 12.828 24.237 74.811 H26 IZ4 59 IZ4 H7 H7 H 0 1 N N N 10.508 20.593 75.680 10.508 20.593 75.680 H7 IZ4 60 IZ4 H10 H10 H 0 1 N N N 13.649 24.291 77.218 13.649 24.291 77.218 H10 IZ4 61 IZ4 H9 H9 H 0 1 N N N 12.899 22.490 78.853 12.899 22.490 78.853 H9 IZ4 62 IZ4 H271 1H27 H 0 0 N N N 14.835 18.948 74.402 14.835 18.948 74.402 H271 IZ4 63 IZ4 H272 2H27 H 0 0 N N N 16.139 19.786 73.379 16.139 19.786 73.379 H272 IZ4 64 IZ4 H17 H17 H 0 1 N N N 18.291 18.569 72.824 18.291 18.569 72.824 H17 IZ4 65 IZ4 H6 H6 H 0 1 N N N 19.180 16.321 72.024 19.180 16.321 72.024 H6 IZ4 66 IZ4 H20 H20 H 0 1 N N N 14.748 16.556 74.539 14.748 16.556 74.539 H20 IZ4 67 IZ4 H28 H28 H 0 1 N N N 15.643 14.307 73.740 15.643 14.307 73.740 H28 IZ4 68 IZ4 H5 H5 H 0 1 N N N 17.858 14.194 72.478 17.858 14.194 72.478 H5 IZ4 69 # 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 IZ4 C1 C2 SING N N 1 IZ4 C1 S5 SING N N 2 IZ4 C1 C11 SING N N 3 IZ4 C2 C3 SING N N 4 IZ4 C3 N4 SING N N 5 IZ4 C3 O9 DOUB N N 6 IZ4 N4 S5 SING N N 7 IZ4 S5 O6 DOUB N N 8 IZ4 S5 O7 DOUB N N 9 IZ4 C11 C12 SING Y N 10 IZ4 C11 C16 DOUB Y N 11 IZ4 C12 C13 DOUB Y N 12 IZ4 C13 C14 SING Y N 13 IZ4 C14 C15 DOUB Y N 14 IZ4 C14 C21 SING N N 15 IZ4 C15 C16 SING Y N 16 IZ4 C21 C22 SING N N 17 IZ4 C22 N45 SING N N 18 IZ4 C22 C25 SING N N 19 IZ4 N45 S1 SING N N 20 IZ4 S1 O1 DOUB N N 21 IZ4 S1 O2 DOUB N N 22 IZ4 S1 C8 SING N N 23 IZ4 C23 C4 SING N N 24 IZ4 C23 N11 SING N N 25 IZ4 C23 C18 SING N N 26 IZ4 C4 N13 SING N N 27 IZ4 N11 C25 DOUB N N 28 IZ4 C25 N13 SING N N 29 IZ4 F1 C24 SING N N 30 IZ4 C24 C26 SING Y N 31 IZ4 C24 C7 DOUB Y N 32 IZ4 C26 C10 DOUB Y N 33 IZ4 C7 C8 SING Y N 34 IZ4 C8 C9 DOUB Y N 35 IZ4 C9 C10 SING Y N 36 IZ4 C27 C18 SING N N 37 IZ4 C27 C19 SING N N 38 IZ4 C17 C19 SING Y N 39 IZ4 C17 C6 DOUB Y N 40 IZ4 C19 C20 DOUB Y N 41 IZ4 C20 C28 SING Y N 42 IZ4 C28 C5 DOUB Y N 43 IZ4 C5 C6 SING Y N 44 IZ4 C1 H1 SING N N 45 IZ4 C2 H2C1 SING N N 46 IZ4 C2 H2C2 SING N N 47 IZ4 N4 H4 SING N N 48 IZ4 C12 H12 SING N N 49 IZ4 C16 H16 SING N N 50 IZ4 C13 H13 SING N N 51 IZ4 C15 H15 SING N N 52 IZ4 C21 H211 SING N N 53 IZ4 C21 H212 SING N N 54 IZ4 C22 H22 SING N N 55 IZ4 N45 H45 SING N N 56 IZ4 C23 H23 SING N N 57 IZ4 C4 H4C1 SING N N 58 IZ4 C4 H4C2 SING N N 59 IZ4 C18 H181 SING N N 60 IZ4 C18 H182 SING N N 61 IZ4 N13 HA SING N N 62 IZ4 C26 H26 SING N N 63 IZ4 C7 H7 SING N N 64 IZ4 C10 H10 SING N N 65 IZ4 C9 H9 SING N N 66 IZ4 C27 H271 SING N N 67 IZ4 C27 H272 SING N N 68 IZ4 C17 H17 SING N N 69 IZ4 C6 H6 SING N N 70 IZ4 C20 H20 SING N N 71 IZ4 C28 H28 SING N N 72 IZ4 C5 H5 SING N N 73 # 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 IZ4 SMILES ACDLabs 10.04 "O=C5NS(=O)(=O)C(c1ccc(cc1)CC(C3=NC(CCc2ccccc2)CN3)NS(=O)(=O)c4cccc(F)c4)C5" IZ4 SMILES_CANONICAL CACTVS 3.341 "Fc1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C4=N[C@H](CCc5ccccc5)CN4" IZ4 SMILES CACTVS 3.341 "Fc1cccc(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)C4=N[CH](CCc5ccccc5)CN4" IZ4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC[C@@H]2CNC(=N2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F" IZ4 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCC2CNC(=N2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F" IZ4 InChI InChI 1.03 "InChI=1S/C28H29FN4O5S2/c29-22-7-4-8-24(16-22)39(35,36)32-25(28-30-18-23(31-28)14-11-19-5-2-1-3-6-19)15-20-9-12-21(13-10-20)26-17-27(34)33-40(26,37)38/h1-10,12-13,16,23,25-26,32H,11,14-15,17-18H2,(H,30,31)(H,33,34)/t23-,25+,26+/m1/s1" IZ4 InChIKey InChI 1.03 LEUYMQLWZMGUTG-AFESJLNVSA-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 IZ4 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide" IZ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-fluoro-N-[(1S)-1-[(4R)-4-phenethyl-4,5-dihydro-1H-imidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]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 IZ4 "Create component" 2007-10-27 EBI IZ4 "Modify aromatic_flag" 2011-06-04 RCSB IZ4 "Modify descriptor" 2011-06-04 RCSB #