data_IZ5 # _chem_comp.id IZ5 _chem_comp.name "N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C29 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 596.693 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IZ5 _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 2VEY _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 IZ5 C1 C1 C 0 1 N N S 19.235 16.550 81.916 19.235 16.550 81.916 C1 IZ5 1 IZ5 C2 C2 C 0 1 N N N 20.530 17.103 81.393 20.530 17.103 81.393 C2 IZ5 2 IZ5 C3 C3 C 0 1 N N N 21.651 16.395 82.047 21.651 16.395 82.047 C3 IZ5 3 IZ5 N4 N4 N 0 1 N N N 21.311 15.234 82.611 21.311 15.234 82.611 N4 IZ5 4 IZ5 S5 S5 S 0 1 N N N 19.570 14.827 82.238 19.570 14.827 82.238 S5 IZ5 5 IZ5 O6 O6 O 0 1 N N N 18.734 14.262 83.570 18.734 14.262 83.570 O6 IZ5 6 IZ5 O7 O7 O 0 1 N N N 19.333 14.046 80.734 19.333 14.046 80.734 O7 IZ5 7 IZ5 O9 O9 O 0 1 N N N 22.803 16.801 82.083 22.803 16.801 82.083 O9 IZ5 8 IZ5 C11 C11 C 0 1 Y N N 18.008 16.767 81.046 18.008 16.767 81.046 C11 IZ5 9 IZ5 C12 C12 C 0 1 Y N N 18.131 16.745 79.581 18.131 16.745 79.581 C12 IZ5 10 IZ5 C13 C13 C 0 1 Y N N 16.941 16.986 78.750 16.941 16.986 78.750 C13 IZ5 11 IZ5 C14 C14 C 0 1 Y N N 15.647 17.235 79.397 15.647 17.235 79.397 C14 IZ5 12 IZ5 C15 C15 C 0 1 Y N N 15.524 17.256 80.856 15.524 17.256 80.856 C15 IZ5 13 IZ5 C16 C16 C 0 1 Y N N 16.705 17.024 81.679 16.705 17.024 81.679 C16 IZ5 14 IZ5 C21 C21 C 0 1 N N N 14.403 17.461 78.576 14.403 17.461 78.576 C21 IZ5 15 IZ5 C22 C22 C 0 1 N N S 13.871 18.886 78.728 13.871 18.886 78.728 C22 IZ5 16 IZ5 N45 N45 N 0 1 N N N 12.553 18.941 78.112 12.553 18.941 78.112 N45 IZ5 17 IZ5 S1 S1 S 0 1 N N N 11.596 20.359 78.332 11.596 20.359 78.332 S1 IZ5 18 IZ5 O1 O1 O 0 1 N N N 10.051 19.656 77.947 10.051 19.656 77.947 O1 IZ5 19 IZ5 O2 O2 O 0 1 N N N 11.849 20.817 79.940 11.849 20.817 79.940 O2 IZ5 20 IZ5 C23 C23 C 0 1 Y N N 15.871 20.814 76.295 15.871 20.814 76.295 C23 IZ5 21 IZ5 C4 C4 C 0 1 Y N N 16.334 21.453 77.503 16.334 21.453 77.503 C4 IZ5 22 IZ5 N11 N11 N 0 1 Y N N 14.917 19.830 76.623 14.917 19.830 76.623 N11 IZ5 23 IZ5 C25 C25 C 0 1 Y N N 14.794 19.862 78.027 14.794 19.862 78.027 C25 IZ5 24 IZ5 N13 N13 N 0 1 Y N N 15.642 20.842 78.575 15.642 20.842 78.575 N13 IZ5 25 IZ5 C24 C24 C 0 1 Y N N 13.316 23.466 76.153 13.316 23.466 76.153 C24 IZ5 26 IZ5 C26 C26 C 0 1 Y N N 12.672 23.298 74.844 12.672 23.298 74.844 C26 IZ5 27 IZ5 C7 C7 C 0 1 Y N N 12.967 22.553 77.250 12.967 22.553 77.250 C7 IZ5 28 IZ5 C8 C8 C 0 1 Y N N 11.990 21.489 77.028 11.990 21.489 77.028 C8 IZ5 29 IZ5 C9 C9 C 0 1 Y N N 11.346 21.323 75.729 11.346 21.323 75.729 C9 IZ5 30 IZ5 C10 C10 C 0 1 Y N N 11.693 22.229 74.639 11.693 22.229 74.639 C10 IZ5 31 IZ5 C5 C5 C 0 1 N N N 16.310 21.122 74.878 16.310 21.122 74.878 C5 IZ5 32 IZ5 C17 C17 C 0 1 Y N N 16.621 15.297 73.215 16.621 15.297 73.215 C17 IZ5 33 IZ5 C18 C18 C 0 1 Y N N 17.625 15.202 72.146 17.625 15.202 72.146 C18 IZ5 34 IZ5 C19 C19 C 0 1 Y N N 18.573 16.303 71.895 18.573 16.303 71.895 C19 IZ5 35 IZ5 C20 C20 C 0 1 Y N N 18.511 17.510 72.720 18.511 17.510 72.720 C20 IZ5 36 IZ5 C27 C27 C 0 1 Y N N 17.502 17.605 73.786 17.502 17.605 73.786 C27 IZ5 37 IZ5 C6 C6 C 0 1 Y N N 16.559 16.504 74.041 16.559 16.504 74.041 C6 IZ5 38 IZ5 F1 F1 F 0 1 N N N 11.075 22.047 73.337 11.075 22.047 73.337 F1 IZ5 39 IZ5 C30 C30 C 0 1 N N N 16.421 19.863 74.014 16.421 19.863 74.014 C30 IZ5 40 IZ5 C29 C29 C 0 1 N N N 17.412 18.857 74.606 17.412 18.857 74.606 C29 IZ5 41 IZ5 H1 H1 H 0 1 N N N 18.939 17.104 82.819 18.939 17.104 82.819 H1 IZ5 42 IZ5 H2C1 1H2C H 0 0 N N N 20.583 16.955 80.304 20.583 16.955 80.304 H2C1 IZ5 43 IZ5 H2C2 2H2C H 0 0 N N N 20.591 18.179 81.611 20.591 18.179 81.611 H2C2 IZ5 44 IZ5 H4 H4 H 0 1 N N N 21.924 14.666 83.161 21.924 14.666 83.161 H4 IZ5 45 IZ5 H12 H12 H 0 1 N N N 19.088 16.553 79.118 19.088 16.553 79.118 H12 IZ5 46 IZ5 H16 H16 H 0 1 N N N 16.623 17.041 82.756 16.623 17.041 82.756 H16 IZ5 47 IZ5 H13 H13 H 0 1 N N N 17.019 16.980 77.673 17.019 16.980 77.673 H13 IZ5 48 IZ5 H15 H15 H 0 1 N N N 14.566 17.442 81.319 14.566 17.442 81.319 H15 IZ5 49 IZ5 H211 1H21 H 0 0 N N N 14.643 17.286 77.517 14.643 17.286 77.517 H211 IZ5 50 IZ5 H212 2H21 H 0 0 N N N 13.628 16.766 78.931 13.627 16.766 78.931 H212 IZ5 51 IZ5 H22 H22 H 0 1 N N N 13.815 19.157 79.793 13.815 19.156 79.793 H22 IZ5 52 IZ5 H45 H45 H 0 1 N N N 12.695 18.844 77.127 12.695 18.844 77.127 H45 IZ5 53 IZ5 HA HA H 0 1 N N N 17.066 22.244 77.575 17.066 22.244 77.575 HA IZ5 54 IZ5 H5C1 1H5C H 0 0 N N N 15.569 21.794 74.421 15.569 21.794 74.421 H5C1 IZ5 55 IZ5 H5C2 2H5C H 0 0 N N N 17.306 21.585 74.927 17.306 21.585 74.927 H5C2 IZ5 56 IZ5 HB HB H 0 1 N N N 15.738 21.066 79.545 15.738 21.066 79.545 HB IZ5 57 IZ5 H24 H24 H 0 1 N N N 14.039 24.253 76.308 14.039 24.253 76.308 H24 IZ5 58 IZ5 H26 H26 H 0 1 N N N 12.921 23.964 74.031 12.921 23.964 74.031 H26 IZ5 59 IZ5 H7 H7 H 0 1 N N N 13.431 22.668 78.218 13.431 22.668 78.218 H7 IZ5 60 IZ5 H9 H9 H 0 1 N N N 10.620 20.538 75.576 10.620 20.538 75.576 H9 IZ5 61 IZ5 H301 1H30 H 0 0 N N N 15.431 19.389 73.951 15.431 19.389 73.951 H301 IZ5 62 IZ5 H302 2H30 H 0 0 N N N 16.784 20.159 73.019 16.784 20.159 73.019 H302 IZ5 63 IZ5 H17 H17 H 0 1 N N N 15.934 14.482 73.390 15.934 14.482 73.390 H17 IZ5 64 IZ5 H18 H18 H 0 1 N N N 17.669 14.312 71.535 17.669 14.312 71.535 H18 IZ5 65 IZ5 H6 H6 H 0 1 N N N 15.827 16.586 74.831 15.827 16.586 74.831 H6 IZ5 66 IZ5 H19 H19 H 0 1 N N N 19.308 16.219 71.108 19.308 16.219 71.108 H19 IZ5 67 IZ5 H20 H20 H 0 1 N N N 19.200 18.324 72.548 19.200 18.324 72.548 H20 IZ5 68 IZ5 H291 1H29 H 0 0 N N N 17.078 18.590 75.619 17.078 18.590 75.619 H291 IZ5 69 IZ5 H292 2H29 H 0 0 N N N 18.406 19.327 74.620 18.406 19.327 74.620 H292 IZ5 70 # 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 IZ5 C1 C2 SING N N 1 IZ5 C1 S5 SING N N 2 IZ5 C1 C11 SING N N 3 IZ5 C2 C3 SING N N 4 IZ5 C3 N4 SING N N 5 IZ5 C3 O9 DOUB N N 6 IZ5 N4 S5 SING N N 7 IZ5 S5 O6 DOUB N N 8 IZ5 S5 O7 DOUB N N 9 IZ5 C11 C12 SING Y N 10 IZ5 C11 C16 DOUB Y N 11 IZ5 C12 C13 DOUB Y N 12 IZ5 C13 C14 SING Y N 13 IZ5 C14 C15 DOUB Y N 14 IZ5 C14 C21 SING N N 15 IZ5 C15 C16 SING Y N 16 IZ5 C21 C22 SING N N 17 IZ5 C22 N45 SING N N 18 IZ5 C22 C25 SING N N 19 IZ5 N45 S1 SING N N 20 IZ5 S1 O1 DOUB N N 21 IZ5 S1 O2 DOUB N N 22 IZ5 S1 C8 SING N N 23 IZ5 C23 C4 DOUB Y N 24 IZ5 C23 N11 SING Y N 25 IZ5 C23 C5 SING N N 26 IZ5 C4 N13 SING Y N 27 IZ5 N11 C25 DOUB Y N 28 IZ5 C25 N13 SING Y N 29 IZ5 C24 C26 SING Y N 30 IZ5 C24 C7 DOUB Y N 31 IZ5 C26 C10 DOUB Y N 32 IZ5 C7 C8 SING Y N 33 IZ5 C8 C9 DOUB Y N 34 IZ5 C9 C10 SING Y N 35 IZ5 C10 F1 SING N N 36 IZ5 C5 C30 SING N N 37 IZ5 C17 C18 SING Y N 38 IZ5 C17 C6 DOUB Y N 39 IZ5 C18 C19 DOUB Y N 40 IZ5 C19 C20 SING Y N 41 IZ5 C20 C27 DOUB Y N 42 IZ5 C27 C6 SING Y N 43 IZ5 C27 C29 SING N N 44 IZ5 C30 C29 SING N N 45 IZ5 C1 H1 SING N N 46 IZ5 C2 H2C1 SING N N 47 IZ5 C2 H2C2 SING N N 48 IZ5 N4 H4 SING N N 49 IZ5 C12 H12 SING N N 50 IZ5 C16 H16 SING N N 51 IZ5 C13 H13 SING N N 52 IZ5 C15 H15 SING N N 53 IZ5 C21 H211 SING N N 54 IZ5 C21 H212 SING N N 55 IZ5 C22 H22 SING N N 56 IZ5 N45 H45 SING N N 57 IZ5 C4 HA SING N N 58 IZ5 C5 H5C1 SING N N 59 IZ5 C5 H5C2 SING N N 60 IZ5 N13 HB SING N N 61 IZ5 C24 H24 SING N N 62 IZ5 C26 H26 SING N N 63 IZ5 C7 H7 SING N N 64 IZ5 C9 H9 SING N N 65 IZ5 C30 H301 SING N N 66 IZ5 C30 H302 SING N N 67 IZ5 C17 H17 SING N N 68 IZ5 C18 H18 SING N N 69 IZ5 C6 H6 SING N N 70 IZ5 C19 H19 SING N N 71 IZ5 C20 H20 SING N N 72 IZ5 C29 H291 SING N N 73 IZ5 C29 H292 SING N N 74 # 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 IZ5 SMILES ACDLabs 10.04 "O=C5NS(=O)(=O)C(c1ccc(cc1)CC(c2nc(cn2)CCCc3ccccc3)NS(=O)(=O)c4cccc(F)c4)C5" IZ5 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[nH]cc(CCCc5ccccc5)n4" IZ5 SMILES CACTVS 3.341 "Fc1cccc(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)c4[nH]cc(CCCc5ccccc5)n4" IZ5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCCc2c[nH]c(n2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F" IZ5 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCCc2c[nH]c(n2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F" IZ5 InChI InChI 1.03 "InChI=1S/C29H29FN4O5S2/c30-23-9-5-11-25(17-23)40(36,37)33-26(29-31-19-24(32-29)10-4-8-20-6-2-1-3-7-20)16-21-12-14-22(15-13-21)27-18-28(35)34-41(27,38)39/h1-3,5-7,9,11-15,17,19,26-27,33H,4,8,10,16,18H2,(H,31,32)(H,34,35)/t26-,27-/m0/s1" IZ5 InChIKey InChI 1.03 AYYVCIVIOZHWEO-SVBPBHIXSA-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 IZ5 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide" IZ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-fluoro-N-[(1S)-1-[4-(3-phenylpropyl)-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 IZ5 "Create component" 2007-10-27 EBI IZ5 "Modify aromatic_flag" 2011-06-04 RCSB IZ5 "Modify descriptor" 2011-06-04 RCSB #