data_IZD # _chem_comp.id IZD _chem_comp.name "ISOTHIAZOLIDINONE ANALOG" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-05-04 _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 486.541 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IZD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2CM7 _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 IZD C1 C1 C 0 1 N N S 16.756 -1.422 -0.490 -3.010 1.458 -3.642 C1 IZD 1 IZD C2 C2 C 0 1 N N N 17.478 -1.942 0.713 -3.519 1.542 -5.093 C2 IZD 2 IZD C3 C3 C 0 1 N N N 16.920 -1.276 1.938 -3.945 0.133 -5.453 C3 IZD 3 IZD N4 N4 N 0 1 N N N 15.713 -0.712 1.769 -4.408 -0.542 -4.279 N4 IZD 4 IZD S5 S5 S 0 1 N N N 15.088 -1.118 0.111 -4.122 0.324 -2.809 S5 IZD 5 IZD O6 O6 O 0 1 N N N 14.330 0.128 -0.688 -3.369 -0.507 -1.894 O6 IZD 6 IZD O7 O7 O 0 1 N N N 14.269 -2.545 0.098 -5.340 1.004 -2.421 O7 IZD 7 IZD O9 O9 O 0 1 N N N 17.486 -1.229 3.025 -3.909 -0.354 -6.571 O9 IZD 8 IZD C11 C11 C 0 1 Y N N 16.754 -2.292 -1.738 -2.907 2.722 -2.832 C11 IZD 9 IZD C12 C12 C 0 1 Y N N 16.802 -3.755 -1.628 -2.005 2.800 -1.772 C12 IZD 10 IZD C13 C13 C 0 1 Y N N 16.791 -4.571 -2.847 -1.910 3.972 -1.022 C13 IZD 11 IZD C14 C14 C 0 1 Y N N 16.721 -3.907 -4.169 -2.719 5.051 -1.341 C14 IZD 12 IZD C15 C15 C 0 1 Y N N 16.708 -2.454 -4.263 -3.621 4.988 -2.392 C15 IZD 13 IZD C16 C16 C 0 1 Y N N 16.719 -1.648 -3.055 -3.715 3.816 -3.142 C16 IZD 14 IZD C21 C21 C 0 1 N N N 16.700 -4.724 -5.423 -2.615 6.320 -0.530 C21 IZD 15 IZD C22 C22 C 0 1 N N S 17.902 -4.440 -6.327 -3.568 6.335 0.670 C22 IZD 16 IZD C25 C25 C 0 1 N N N 19.144 -5.035 -5.714 -3.120 7.372 1.690 C25 IZD 17 IZD O26 O26 O 0 1 N N N 19.878 -4.381 -4.991 -3.457 8.553 1.657 O26 IZD 18 IZD N27 N27 N 0 1 N N N 19.379 -6.329 -5.924 -2.333 6.835 2.687 N27 IZD 19 IZD N45 N45 N 0 1 N N N 17.633 -5.026 -7.645 -4.922 6.671 0.289 N45 IZD 20 IZD C47 C47 C 0 1 N N N 18.470 -4.657 -8.611 -6.009 5.844 0.532 C47 IZD 21 IZD C48 C48 C 0 1 N N S 18.269 -5.261 -9.980 -7.304 6.424 -0.026 C48 IZD 22 IZD O49 O49 O 0 1 N N N 19.369 -3.864 -8.387 -5.952 4.750 1.089 O49 IZD 23 IZD N51 N51 N 0 1 N N N 18.306 -4.225 -11.026 -8.080 5.322 -0.536 N51 IZD 24 IZD C4 C4 C 0 1 N N N 19.373 -6.275 -10.250 -8.051 7.205 1.062 C4 IZD 25 IZD C5 C5 C 0 1 Y N N 19.012 -7.261 -11.320 -9.073 8.161 0.496 C5 IZD 26 IZD C30 C30 C 0 1 Y N N 18.332 -8.513 -10.958 -8.694 9.459 0.194 C30 IZD 27 IZD C31 C31 C 0 1 Y N N 17.981 -9.478 -11.996 -9.639 10.343 -0.328 C31 IZD 28 IZD C6 C6 C 0 1 Y N N 18.305 -9.193 -13.404 -10.950 9.916 -0.542 C6 IZD 29 IZD C33 C33 C 0 1 Y N N 18.990 -7.943 -13.770 -11.316 8.606 -0.233 C33 IZD 30 IZD C34 C34 C 0 1 Y N N 19.347 -6.978 -12.729 -10.371 7.723 0.289 C34 IZD 31 IZD C67 C67 C 0 1 N N N 17.195 -3.871 -11.678 -7.940 4.823 -1.819 C67 IZD 32 IZD O70 O70 O 0 1 N N N 16.103 -4.390 -11.395 -7.164 5.232 -2.676 O70 IZD 33 IZD C71 C71 C 0 1 N N N 17.284 -2.871 -12.818 -8.845 3.678 -2.132 C71 IZD 34 IZD H1 H1 H 0 1 N N N 17.206 -0.438 -0.760 -2.025 0.975 -3.634 H1 IZD 35 IZD H2C1 1H2C H 0 0 N N N 18.584 -1.824 0.630 -2.736 1.895 -5.769 H2C1 IZD 36 IZD H2C2 2H2C H 0 0 N N N 17.446 -3.055 0.781 -4.390 2.200 -5.178 H2C2 IZD 37 IZD H4 H4 H 0 1 N N N 15.224 -0.145 2.462 -4.445 -1.568 -4.273 H4 IZD 38 IZD H12 H12 H 0 1 N N N 16.846 -4.237 -0.637 -1.371 1.953 -1.524 H12 IZD 39 IZD H13 H13 H 0 1 N N N 16.834 -5.671 -2.780 -1.204 4.025 -0.197 H13 IZD 40 IZD H15 H15 H 0 1 N N N 16.690 -1.965 -5.252 -4.254 5.836 -2.641 H15 IZD 41 IZD H16 H16 H 0 1 N N N 16.701 -0.548 -3.128 -4.421 3.764 -3.967 H16 IZD 42 IZD H211 1H21 H 0 0 N N N 15.741 -4.587 -5.975 -1.579 6.460 -0.194 H211 IZD 43 IZD H212 2H21 H 0 0 N N N 16.620 -5.812 -5.192 -2.821 7.170 -1.194 H212 IZD 44 IZD H22 H22 H 0 1 N N N 18.033 -3.338 -6.432 -3.613 5.353 1.155 H22 IZD 45 IZD H271 1H27 H 0 0 N N N 20.219 -6.732 -5.509 -1.998 7.444 3.427 H271 IZD 46 IZD H272 2H27 H 0 0 N N N 18.765 -6.876 -6.528 -2.077 5.853 2.708 H272 IZD 47 IZD H45 H45 H 0 1 N N N 16.859 -5.670 -7.809 -5.085 7.557 -0.180 H45 IZD 48 IZD H48 H48 H 0 1 N N N 17.281 -5.778 -10.011 -7.069 7.064 -0.885 H48 IZD 49 IZD H51 H51 H 0 1 N N N 19.191 -3.772 -11.255 -8.766 4.889 0.079 H51 IZD 50 IZD H4C1 1H4C H 0 0 N N N 19.672 -6.797 -9.311 -7.339 7.755 1.692 H4C1 IZD 51 IZD H4C2 2H4C H 0 0 N N N 20.335 -5.763 -10.488 -8.565 6.515 1.744 H4C2 IZD 52 IZD H30 H30 H 0 1 N N N 18.087 -8.723 -9.903 -7.676 9.801 0.358 H30 IZD 53 IZD H31 H31 H 0 1 N N N 17.474 -10.419 -11.726 -9.354 11.363 -0.568 H31 IZD 54 IZD H6 H6 H 0 1 N N N 18.033 -9.920 -14.188 -11.685 10.604 -0.949 H6 IZD 55 IZD H33 H33 H 0 1 N N N 19.234 -7.734 -14.825 -12.336 8.274 -0.400 H33 IZD 56 IZD H34 H34 H 0 1 N N N 19.865 -6.042 -12.997 -10.666 6.704 0.527 H34 IZD 57 IZD H711 1H71 H 0 0 N N N 16.357 -2.576 -13.362 -9.510 3.889 -2.985 H711 IZD 58 IZD H712 2H71 H 0 0 N N N 18.029 -3.242 -13.560 -8.290 2.769 -2.413 H712 IZD 59 IZD H713 3H71 H 0 0 N N N 17.787 -1.949 -12.444 -9.514 3.368 -1.313 H713 IZD 60 # 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 IZD C1 C2 SING N N 1 IZD C1 S5 SING N N 2 IZD C1 C11 SING N N 3 IZD C1 H1 SING N N 4 IZD C2 C3 SING N N 5 IZD C2 H2C1 SING N N 6 IZD C2 H2C2 SING N N 7 IZD C3 N4 SING N N 8 IZD C3 O9 DOUB N N 9 IZD N4 S5 SING N N 10 IZD N4 H4 SING N N 11 IZD S5 O6 DOUB N N 12 IZD S5 O7 DOUB N N 13 IZD C11 C12 SING Y N 14 IZD C11 C16 DOUB Y N 15 IZD C12 C13 DOUB Y N 16 IZD C12 H12 SING N N 17 IZD C13 C14 SING Y N 18 IZD C13 H13 SING N N 19 IZD C14 C15 DOUB Y N 20 IZD C14 C21 SING N N 21 IZD C15 C16 SING Y N 22 IZD C15 H15 SING N N 23 IZD C16 H16 SING N N 24 IZD C21 C22 SING N N 25 IZD C21 H211 SING N N 26 IZD C21 H212 SING N N 27 IZD C22 C25 SING N N 28 IZD C22 N45 SING N N 29 IZD C22 H22 SING N N 30 IZD C25 O26 DOUB N N 31 IZD C25 N27 SING N N 32 IZD N27 H271 SING N N 33 IZD N27 H272 SING N N 34 IZD N45 C47 SING N N 35 IZD N45 H45 SING N N 36 IZD C47 C48 SING N N 37 IZD C47 O49 DOUB N N 38 IZD C48 N51 SING N N 39 IZD C48 C4 SING N N 40 IZD C48 H48 SING N N 41 IZD N51 C67 SING N N 42 IZD N51 H51 SING N N 43 IZD C4 C5 SING N N 44 IZD C4 H4C1 SING N N 45 IZD C4 H4C2 SING N N 46 IZD C5 C30 SING Y N 47 IZD C5 C34 DOUB Y N 48 IZD C30 C31 DOUB Y N 49 IZD C30 H30 SING N N 50 IZD C31 C6 SING Y N 51 IZD C31 H31 SING N N 52 IZD C6 C33 DOUB Y N 53 IZD C6 H6 SING N N 54 IZD C33 C34 SING Y N 55 IZD C33 H33 SING N N 56 IZD C34 H34 SING N N 57 IZD C67 O70 DOUB N N 58 IZD C67 C71 SING N N 59 IZD C71 H711 SING N N 60 IZD C71 H712 SING N N 61 IZD C71 H713 SING N N 62 # 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 IZD SMILES ACDLabs 10.04 "O=C3NS(=O)(=O)C(c1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C)Cc2ccccc2)C3" IZD SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C(N)=O" IZD SMILES CACTVS 3.341 "CC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)C(N)=O" IZD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)NS3(=O)=O)C(=O)N" IZD SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)C3CC(=O)NS3(=O)=O)C(=O)N" IZD InChI InChI 1.03 "InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1" IZD InChIKey InChI 1.03 UILYPHAKDBTKQV-UFYCRDLUSA-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 IZD "SYSTEMATIC NAME" ACDLabs 10.04 "N-acetyl-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]-L-phenylalaninamide" IZD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-3-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IZD "Create component" 2006-05-04 RCSB IZD "Modify descriptor" 2011-06-04 RCSB #