data_2UN
# 
_chem_comp.id                                    2UN 
_chem_comp.name                                  "{4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]PHENYL}SULFAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 N O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-05-16 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        407.438 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2UN 
_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        2H02 
_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 
2UN O7   O7   O 0 1 N N N 48.294 21.065 74.960 5.672  -0.066 -1.102 O7   2UN 1  
2UN S1   S1   S 0 1 N N N 47.684 19.877 74.295 5.621  0.164  0.299  S1   2UN 2  
2UN O5   O5   O 0 1 N N N 46.208 19.980 74.175 6.670  -0.114 1.217  O5   2UN 3  
2UN O6   O6   O 0 1 N N N 48.383 19.567 73.039 5.307  1.644  0.465  O6   2UN 4  
2UN N1   N1   N 0 1 N N N 48.026 18.601 75.242 4.308  -0.684 0.847  N1   2UN 5  
2UN C5   C5   C 0 1 Y N N 49.312 18.181 75.399 3.084  -0.582 0.182  C5   2UN 6  
2UN C4   C4   C 0 1 Y N N 49.895 17.244 74.549 2.341  -1.725 -0.089 C4   2UN 7  
2UN C2   C2   C 0 1 Y N N 50.101 18.708 76.404 2.606  0.662  -0.210 C2   2UN 8  
2UN C6   C6   C 0 1 Y N N 51.419 18.340 76.589 1.398  0.758  -0.873 C6   2UN 9  
2UN C3   C3   C 0 1 Y N N 51.999 17.385 75.758 0.659  -0.380 -1.136 C3   2UN 10 
2UN C1   C1   C 0 1 Y N N 51.217 16.862 74.734 1.131  -1.620 -0.746 C1   2UN 11 
2UN C19  C19  C 0 1 N N N 53.443 16.952 75.983 -0.662 -0.270 -1.853 C19  2UN 12 
2UN C7   C7   C 0 1 N N N 53.567 15.674 76.849 -1.785 -0.093 -0.830 C7   2UN 13 
2UN C8   C8   C 0 1 N N N 55.038 15.331 77.117 -1.542 1.160  -0.029 C8   2UN 14 
2UN O2   O2   O 0 1 N N N 55.403 14.159 77.161 -1.407 1.095  1.170  O2   2UN 15 
2UN O1   O1   O 0 1 N N N 56.102 16.320 77.335 -1.477 2.350  -0.648 O1   2UN 16 
2UN C17  C17  C 0 1 N N N 57.295 16.195 78.118 -1.243 3.557  0.124  C17  2UN 17 
2UN C9   C9   C 0 1 N N N 52.940 14.530 76.052 -1.814 -1.282 0.095  C9   2UN 18 
2UN O4   O4   O 0 1 N N N 53.658 13.983 74.920 -2.017 -2.513 -0.400 O4   2UN 19 
2UN C18  C18  C 0 1 N N N 52.937 13.083 74.081 -2.045 -3.659 0.491  C18  2UN 20 
2UN O3   O3   O 0 1 N N N 51.849 13.978 76.225 -1.653 -1.128 1.283  O3   2UN 21 
2UN C10  C10  C 0 1 N N N 52.820 15.854 78.179 -3.126 0.019  -1.558 C10  2UN 22 
2UN C11  C11  C 0 1 Y N N 53.466 15.195 79.385 -4.232 0.193  -0.550 C11  2UN 23 
2UN C13  C13  C 0 1 Y N N 52.938 13.997 79.887 -4.876 -0.915 -0.032 C13  2UN 24 
2UN C16  C16  C 0 1 Y N N 53.519 13.370 80.988 -5.888 -0.756 0.896  C16  2UN 25 
2UN C12  C12  C 0 1 Y N N 54.646 13.953 81.571 -6.263 0.513  1.299  C12  2UN 26 
2UN C15  C15  C 0 1 Y N N 55.199 15.144 81.095 -5.623 1.621  0.776  C15  2UN 27 
2UN C14  C14  C 0 1 Y N N 54.584 15.764 80.006 -4.608 1.461  -0.149 C14  2UN 28 
2UN HO6  HO6  H 0 1 N N N 47.751 19.500 72.333 6.079  2.130  0.143  HO6  2UN 29 
2UN HN1  HN1  H 0 1 N N N 47.703 18.843 76.157 4.389  -1.252 1.629  HN1  2UN 30 
2UN H4   H4   H 0 1 N N N 49.317 16.814 73.744 2.709  -2.693 0.215  H4   2UN 31 
2UN H2   H2   H 0 1 N N N 49.669 19.438 77.072 3.181  1.552  -0.001 H2   2UN 32 
2UN H6   H6   H 0 1 N N N 52.000 18.793 77.379 1.027  1.725  -1.178 H6   2UN 33 
2UN H1   H1   H 0 1 N N N 51.651 16.136 74.062 0.553  -2.508 -0.957 H1   2UN 34 
2UN H191 1H19 H 0 0 N N N 53.951 17.766 76.521 -0.837 -1.177 -2.432 H191 2UN 35 
2UN H192 2H19 H 0 0 N N N 53.899 16.750 75.003 -0.641 0.590  -2.522 H192 2UN 36 
2UN H171 1H17 H 0 0 N N N 57.250 15.268 78.709 -1.222 4.418  -0.545 H171 2UN 37 
2UN H172 2H17 H 0 0 N N N 57.381 17.058 78.795 -2.044 3.683  0.853  H172 2UN 38 
2UN H173 3H17 H 0 0 N N N 58.170 16.163 77.452 -0.288 3.478  0.643  H173 2UN 39 
2UN H181 1H18 H 0 0 N N N 51.977 12.831 74.554 -2.220 -4.566 -0.088 H181 2UN 40 
2UN H182 2H18 H 0 0 N N N 53.527 12.166 73.935 -1.090 -3.739 1.010  H182 2UN 41 
2UN H183 3H18 H 0 0 N N N 52.751 13.558 73.107 -2.845 -3.533 1.220  H183 2UN 42 
2UN H101 1H10 H 0 0 N N N 51.843 15.365 78.050 -3.105 0.879  -2.227 H101 2UN 43 
2UN H102 2H10 H 0 0 N N N 52.762 16.933 78.383 -3.301 -0.888 -2.137 H102 2UN 44 
2UN H13  H13  H 0 1 N N N 52.072 13.556 79.416 -4.583 -1.906 -0.346 H13  2UN 45 
2UN H16  H16  H 0 1 N N N 53.106 12.453 81.382 -6.387 -1.622 1.305  H16  2UN 46 
2UN H12  H12  H 0 1 N N N 55.106 13.467 82.419 -7.055 0.637  2.022  H12  2UN 47 
2UN H15  H15  H 0 1 N N N 56.077 15.573 81.556 -5.916 2.612  1.091  H15  2UN 48 
2UN H14  H14  H 0 1 N N N 54.978 16.699 79.636 -4.108 2.327  -0.557 H14  2UN 49 
# 
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 
2UN O7  S1   DOUB N N 1  
2UN S1  O5   DOUB N N 2  
2UN S1  O6   SING N N 3  
2UN S1  N1   SING N N 4  
2UN O6  HO6  SING N N 5  
2UN N1  C5   SING N N 6  
2UN N1  HN1  SING N N 7  
2UN C5  C4   DOUB Y N 8  
2UN C5  C2   SING Y N 9  
2UN C4  C1   SING Y N 10 
2UN C4  H4   SING N N 11 
2UN C2  C6   DOUB Y N 12 
2UN C2  H2   SING N N 13 
2UN C6  C3   SING Y N 14 
2UN C6  H6   SING N N 15 
2UN C3  C1   DOUB Y N 16 
2UN C3  C19  SING N N 17 
2UN C1  H1   SING N N 18 
2UN C19 C7   SING N N 19 
2UN C19 H191 SING N N 20 
2UN C19 H192 SING N N 21 
2UN C7  C8   SING N N 22 
2UN C7  C9   SING N N 23 
2UN C7  C10  SING N N 24 
2UN C8  O2   DOUB N N 25 
2UN C8  O1   SING N N 26 
2UN O1  C17  SING N N 27 
2UN C17 H171 SING N N 28 
2UN C17 H172 SING N N 29 
2UN C17 H173 SING N N 30 
2UN C9  O4   SING N N 31 
2UN C9  O3   DOUB N N 32 
2UN O4  C18  SING N N 33 
2UN C18 H181 SING N N 34 
2UN C18 H182 SING N N 35 
2UN C18 H183 SING N N 36 
2UN C10 C11  SING N N 37 
2UN C10 H101 SING N N 38 
2UN C10 H102 SING N N 39 
2UN C11 C13  SING Y N 40 
2UN C11 C14  DOUB Y N 41 
2UN C13 C16  DOUB Y N 42 
2UN C13 H13  SING N N 43 
2UN C16 C12  SING Y N 44 
2UN C16 H16  SING N N 45 
2UN C12 C15  DOUB Y N 46 
2UN C12 H12  SING N N 47 
2UN C15 C14  SING Y N 48 
2UN C15 H15  SING N N 49 
2UN C14 H14  SING N N 50 
# 
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 
2UN SMILES           ACDLabs              10.04 O=S(=O)(O)Nc1ccc(cc1)CC(C(=O)OC)(C(=O)OC)Cc2ccccc2                                                                                               
2UN InChI            InChI                1.02b InChI=1/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25)/f/h23H 
2UN InChIKey         InChI                1.02b SUACYXRSGYYBGT-MPIMZMORCG                                                                                                                        
2UN SMILES_CANONICAL CACTVS               3.341 COC(=O)C(Cc1ccccc1)(Cc2ccc(N[S](O)(=O)=O)cc2)C(=O)OC                                                                                             
2UN SMILES           CACTVS               3.341 COC(=O)C(Cc1ccccc1)(Cc2ccc(N[S](O)(=O)=O)cc2)C(=O)OC                                                                                             
2UN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COC(=O)C(Cc1ccccc1)(Cc2ccc(cc2)NS(=O)(=O)O)C(=O)OC                                                                                               
2UN SMILES           "OpenEye OEToolkits" 1.5.0 COC(=O)C(Cc1ccccc1)(Cc2ccc(cc2)NS(=O)(=O)O)C(=O)OC                                                                                               
# 
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 
2UN "SYSTEMATIC NAME" ACDLabs              10.04 "{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid"       
2UN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[4-[3-methoxy-2-methoxycarbonyl-3-oxo-2-(phenylmethyl)propyl]phenyl]sulfamic acid" 
# 
