data_3UN # _chem_comp.id 3UN _chem_comp.name "(4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H32 N2 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-05-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 488.552 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3UN _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 2H03 _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 3UN N N N 0 1 N N N 22.476 4.629 24.229 5.675 -0.605 0.779 N 3UN 1 3UN O48 O48 O 0 1 N N N 19.527 1.763 31.665 -0.080 0.947 1.412 O48 3UN 2 3UN C36 C36 C 0 1 N N N 20.413 2.595 31.511 -0.270 1.051 0.224 C36 3UN 3 3UN O49 O49 O 0 1 N N N 21.276 2.843 32.638 -0.275 2.263 -0.351 O49 3UN 4 3UN C51 C51 C 0 1 N N N 21.200 2.015 33.798 -0.051 3.450 0.455 C51 3UN 5 3UN C54 C54 C 0 1 N N N 22.608 1.644 34.197 -0.106 4.691 -0.438 C54 3UN 6 3UN C11 C11 C 0 1 N N N 20.655 3.349 30.222 -0.503 -0.181 -0.613 C11 3UN 7 3UN C15 C15 C 0 1 N N N 20.927 4.833 30.491 -1.878 -0.093 -1.279 C15 3UN 8 3UN C44 C44 C 0 1 N N N 19.778 5.661 31.080 -2.961 0.005 -0.202 C44 3UN 9 3UN N39 N39 N 0 1 N N N 20.206 7.042 31.338 -4.277 0.089 -0.840 N39 3UN 10 3UN C37 C37 C 0 1 N N N 20.061 8.128 30.567 -5.388 0.183 -0.083 C37 3UN 11 3UN O38 O38 O 0 1 N N N 19.532 8.082 29.467 -5.298 0.198 1.129 O38 3UN 12 3UN O19 O19 O 0 1 N N N 20.537 9.443 30.998 -6.597 0.261 -0.669 O19 3UN 13 3UN C20 C20 C 0 1 N N N 20.251 10.657 30.285 -7.794 0.362 0.147 C20 3UN 14 3UN C23 C23 C 0 1 N N N 18.842 10.633 29.699 -7.719 1.624 1.008 C23 3UN 15 3UN C22 C22 C 0 1 N N N 20.331 11.861 31.223 -9.025 0.436 -0.760 C22 3UN 16 3UN C21 C21 C 0 1 N N N 21.285 10.813 29.167 -7.900 -0.867 1.052 C21 3UN 17 3UN C14 C14 C 0 1 N N N 19.445 3.189 29.338 -0.449 -1.403 0.267 C14 3UN 18 3UN O47 O47 O 0 1 N N N 19.026 1.838 29.028 -0.630 -2.622 -0.266 O47 3UN 19 3UN C50 C50 C 0 1 N N N 18.014 1.670 28.020 -0.577 -3.800 0.582 C50 3UN 20 3UN C60 C60 C 0 1 N N N 17.843 0.195 27.759 -0.814 -5.050 -0.267 C60 3UN 21 3UN O46 O46 O 0 1 N N N 18.830 4.149 28.891 -0.242 -1.286 1.452 O46 3UN 22 3UN C35 C35 C 0 1 N N N 21.849 2.630 29.548 0.580 -0.279 -1.689 C35 3UN 23 3UN C2 C2 C 0 1 Y N N 22.022 3.140 28.124 1.934 -0.365 -1.033 C2 3UN 24 3UN C5 C5 C 0 1 Y N N 21.508 2.432 27.028 2.467 -1.600 -0.712 C5 3UN 25 3UN C4 C4 C 0 1 Y N N 21.670 2.915 25.718 3.707 -1.684 -0.110 C4 3UN 26 3UN C6 C6 C 0 1 Y N N 22.703 4.343 27.898 2.643 0.790 -0.759 C6 3UN 27 3UN C3 C3 C 0 1 Y N N 22.851 4.838 26.594 3.881 0.714 -0.153 C3 3UN 28 3UN C1 C1 C 0 1 Y N N 22.335 4.130 25.495 4.420 -0.525 0.172 C1 3UN 29 3UN S12 S12 S 0 1 N N N 23.676 4.123 23.251 6.931 0.310 0.209 S12 3UN 30 3UN O17 O17 O 0 1 N N N 24.850 4.734 23.897 6.928 0.134 -1.201 O17 3UN 31 3UN O18 O18 O 0 1 N N N 23.303 4.716 21.952 8.029 0.039 1.070 O18 3UN 32 3UN O34 O34 O 0 1 N N N 23.746 2.660 23.372 6.573 1.771 0.444 O34 3UN 33 3UN HN HN H 0 1 N N N 21.626 4.405 23.753 5.810 -1.198 1.535 HN 3UN 34 3UN H511 1H51 H 0 0 N N N 20.612 1.110 33.584 0.929 3.387 0.929 H511 3UN 35 3UN H512 2H51 H 0 0 N N N 20.708 2.560 34.617 -0.822 3.520 1.222 H512 3UN 36 3UN H541 1H54 H 0 0 N N N 22.596 0.683 34.732 0.666 4.622 -1.205 H541 3UN 37 3UN H542 2H54 H 0 0 N N N 23.021 2.425 34.853 -1.085 4.754 -0.913 H542 3UN 38 3UN H543 3H54 H 0 0 N N N 23.233 1.554 33.296 0.063 5.582 0.167 H543 3UN 39 3UN H151 1H15 H 0 0 N N N 21.122 5.274 29.502 -1.917 0.791 -1.915 H151 3UN 40 3UN H152 2H15 H 0 0 N N N 21.759 4.882 31.209 -2.046 -0.984 -1.884 H152 3UN 41 3UN H441 1H44 H 0 0 N N N 19.467 5.205 32.031 -2.921 -0.879 0.434 H441 3UN 42 3UN H442 2H44 H 0 0 N N N 18.942 5.673 30.365 -2.792 0.896 0.403 H442 3UN 43 3UN H39 H39 H 0 1 N N N 20.670 7.193 32.211 -4.349 0.077 -1.807 H39 3UN 44 3UN H231 1H23 H 0 0 N N N 18.716 9.729 29.085 -7.644 2.500 0.363 H231 3UN 45 3UN H232 2H23 H 0 0 N N N 18.690 11.525 29.074 -8.618 1.700 1.620 H232 3UN 46 3UN H233 3H23 H 0 0 N N N 18.105 10.627 30.515 -6.843 1.572 1.654 H233 3UN 47 3UN H221 1H22 H 0 0 N N N 19.453 12.505 31.068 -9.078 -0.464 -1.373 H221 3UN 48 3UN H222 2H22 H 0 0 N N N 21.247 12.431 31.010 -9.923 0.512 -0.147 H222 3UN 49 3UN H223 3H22 H 0 0 N N N 20.350 11.513 32.266 -8.949 1.311 -1.404 H223 3UN 50 3UN H211 1H21 H 0 0 N N N 21.975 9.957 29.184 -7.024 -0.919 1.698 H211 3UN 51 3UN H212 2H21 H 0 0 N N N 21.851 11.744 29.319 -8.799 -0.791 1.664 H212 3UN 52 3UN H213 3H21 H 0 0 N N N 20.772 10.850 28.195 -7.954 -1.766 0.438 H213 3UN 53 3UN H501 1H50 H 0 0 N N N 18.313 2.185 27.095 0.402 -3.863 1.056 H501 3UN 54 3UN H502 2H50 H 0 0 N N N 17.064 2.100 28.370 -1.349 -3.730 1.349 H502 3UN 55 3UN H601 1H60 H 0 0 N N N 16.909 -0.153 28.224 -0.042 -5.120 -1.034 H601 3UN 56 3UN H602 2H60 H 0 0 N N N 18.694 -0.354 28.188 -0.774 -5.935 0.369 H602 3UN 57 3UN H603 3H60 H 0 0 N N N 17.801 0.016 26.674 -1.793 -4.988 -0.742 H603 3UN 58 3UN H351 1H35 H 0 0 N N N 21.655 1.548 29.525 0.411 -1.169 -2.294 H351 3UN 59 3UN H352 2H35 H 0 0 N N N 22.766 2.831 30.121 0.540 0.606 -2.325 H352 3UN 60 3UN H5 H5 H 0 1 N N N 20.981 1.504 27.193 1.912 -2.501 -0.931 H5 3UN 61 3UN H4 H4 H 0 1 N N N 21.282 2.351 24.883 4.123 -2.648 0.141 H4 3UN 62 3UN H6 H6 H 0 1 N N N 23.116 4.892 28.731 2.224 1.753 -1.011 H6 3UN 63 3UN H3 H3 H 0 1 N N N 23.367 5.773 26.433 4.433 1.617 0.065 H3 3UN 64 3UN H34 H34 H 0 1 N N N 23.761 2.271 22.506 7.311 2.297 0.108 H34 3UN 65 # 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 3UN N C1 SING N N 1 3UN N S12 SING N N 2 3UN N HN SING N N 3 3UN O48 C36 DOUB N N 4 3UN C36 O49 SING N N 5 3UN C36 C11 SING N N 6 3UN O49 C51 SING N N 7 3UN C51 C54 SING N N 8 3UN C51 H511 SING N N 9 3UN C51 H512 SING N N 10 3UN C54 H541 SING N N 11 3UN C54 H542 SING N N 12 3UN C54 H543 SING N N 13 3UN C11 C15 SING N N 14 3UN C11 C14 SING N N 15 3UN C11 C35 SING N N 16 3UN C15 C44 SING N N 17 3UN C15 H151 SING N N 18 3UN C15 H152 SING N N 19 3UN C44 N39 SING N N 20 3UN C44 H441 SING N N 21 3UN C44 H442 SING N N 22 3UN N39 C37 SING N N 23 3UN N39 H39 SING N N 24 3UN C37 O38 DOUB N N 25 3UN C37 O19 SING N N 26 3UN O19 C20 SING N N 27 3UN C20 C23 SING N N 28 3UN C20 C22 SING N N 29 3UN C20 C21 SING N N 30 3UN C23 H231 SING N N 31 3UN C23 H232 SING N N 32 3UN C23 H233 SING N N 33 3UN C22 H221 SING N N 34 3UN C22 H222 SING N N 35 3UN C22 H223 SING N N 36 3UN C21 H211 SING N N 37 3UN C21 H212 SING N N 38 3UN C21 H213 SING N N 39 3UN C14 O47 SING N N 40 3UN C14 O46 DOUB N N 41 3UN O47 C50 SING N N 42 3UN C50 C60 SING N N 43 3UN C50 H501 SING N N 44 3UN C50 H502 SING N N 45 3UN C60 H601 SING N N 46 3UN C60 H602 SING N N 47 3UN C60 H603 SING N N 48 3UN C35 C2 SING N N 49 3UN C35 H351 SING N N 50 3UN C35 H352 SING N N 51 3UN C2 C5 DOUB Y N 52 3UN C2 C6 SING Y N 53 3UN C5 C4 SING Y N 54 3UN C5 H5 SING N N 55 3UN C4 C1 DOUB Y N 56 3UN C4 H4 SING N N 57 3UN C6 C3 DOUB Y N 58 3UN C6 H6 SING N N 59 3UN C3 C1 SING Y N 60 3UN C3 H3 SING N N 61 3UN S12 O17 DOUB N N 62 3UN S12 O18 DOUB N N 63 3UN S12 O34 SING N N 64 3UN O34 H34 SING N N 65 # 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 3UN SMILES ACDLabs 10.04 "O=S(=O)(O)Nc1ccc(cc1)CC(C(=O)OCC)(C(=O)OCC)CCNC(=O)OC(C)(C)C" 3UN SMILES_CANONICAL CACTVS 3.341 "CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(N[S](O)(=O)=O)cc1)C(=O)OCC" 3UN SMILES CACTVS 3.341 "CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(N[S](O)(=O)=O)cc1)C(=O)OCC" 3UN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(cc1)NS(=O)(=O)O)C(=O)OCC" 3UN SMILES "OpenEye OEToolkits" 1.5.0 "CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(cc1)NS(=O)(=O)O)C(=O)OCC" 3UN InChI InChI 1.03 "InChI=1S/C21H32N2O9S/c1-6-30-17(24)21(18(25)31-7-2,12-13-22-19(26)32-20(3,4)5)14-15-8-10-16(11-9-15)23-33(27,28)29/h8-11,23H,6-7,12-14H2,1-5H3,(H,22,26)(H,27,28,29)" 3UN InChIKey InChI 1.03 VHLMZWXTBDMYOE-UHFFFAOYSA-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 3UN "SYSTEMATIC NAME" ACDLabs 10.04 "(4-{4-[(tert-butoxycarbonyl)amino]-2,2-bis(ethoxycarbonyl)butyl}phenyl)sulfamic acid" 3UN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[4-[2,2-bis(ethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfamic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3UN "Create component" 2006-05-17 RCSB 3UN "Modify descriptor" 2011-06-04 RCSB #