data_ZYZ
# 
_chem_comp.id                                    ZYZ 
_chem_comp.name                                  "(4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H23 N O6 Se" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        404.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZYZ 
_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        3D9C 
_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 
ZYZ SE   SE   SE 0 0 N N N -1.890 60.072 8.108  -5.135 0.043  -0.009 SE   ZYZ 1  
ZYZ C1   C1   C  0 1 N N N -1.751 58.837 6.577  -3.562 -0.891 -0.714 C1   ZYZ 2  
ZYZ N1   N1   N  0 1 N N N -3.285 62.897 -0.055 2.589  0.168  0.643  N1   ZYZ 3  
ZYZ C2   C2   C  0 1 Y N N -1.720 59.534 5.237  -2.322 -0.094 -0.401 C2   ZYZ 4  
ZYZ C3   C3   C  0 1 Y N N -0.947 60.718 5.059  -1.638 -0.315 0.779  C3   ZYZ 5  
ZYZ O3   O3   O  0 1 N N N -1.548 64.342 2.852  4.563  1.884  0.808  O3   ZYZ 6  
ZYZ C4   C4   C  0 1 Y N N -0.910 61.374 3.806  -0.501 0.416  1.066  C4   ZYZ 7  
ZYZ O4   O4   O  0 1 N N N -1.906 64.996 0.665  3.711  3.514  -0.417 O4   ZYZ 8  
ZYZ C5   C5   C  0 1 Y N N -1.644 60.879 2.680  -0.048 1.370  0.173  C5   ZYZ 9  
ZYZ O5   O5   O  0 1 N N N -3.168 61.573 -1.849 3.689  -0.713 -1.074 O5   ZYZ 10 
ZYZ C6   C6   C  0 1 Y N N -2.422 59.692 2.851  -0.733 1.591  -1.007 C6   ZYZ 11 
ZYZ O6   O6   O  0 1 N N N -1.670 63.315 -1.783 3.398  -2.020 0.697  O6   ZYZ 12 
ZYZ C7   C7   C  0 1 Y N N -2.458 59.029 4.115  -1.867 0.855  -1.297 C7   ZYZ 13 
ZYZ C8   C8   C  0 1 N N N -1.590 61.607 1.350  1.191  2.168  0.487  C8   ZYZ 14 
ZYZ C9   C9   C  0 1 N N S -2.629 62.775 1.290  2.419  1.440  -0.063 C9   ZYZ 15 
ZYZ C10  C10  C  0 1 N N N -1.963 64.115 1.719  3.643  2.296  0.141  C10  ZYZ 16 
ZYZ C11  C11  C  0 1 N N N -2.716 62.551 -1.276 3.242  -0.851 0.048  C11  ZYZ 17 
ZYZ C12  C12  C  0 1 N N N -1.323 66.265 0.898  4.920  4.282  -0.178 C12  ZYZ 18 
ZYZ C13  C13  C  0 1 N N N -1.792 64.281 -2.837 4.111  -3.073 -0.005 C13  ZYZ 19 
ZYZ C14  C14  C  0 1 N N N -2.784 65.416 -2.471 5.526  -2.595 -0.339 C14  ZYZ 20 
ZYZ C15  C15  C  0 1 N N N -0.382 64.874 -3.054 4.188  -4.316 0.884  C15  ZYZ 21 
ZYZ C16  C16  C  0 1 N N N -2.216 63.623 -4.178 3.370  -3.416 -1.299 C16  ZYZ 22 
ZYZ H1   H1   H  0 1 N N N -0.819 58.262 6.685  -3.487 -1.876 -0.252 H1   ZYZ 23 
ZYZ H1A  H1A  H  0 1 N N N -2.648 58.201 6.591  -3.660 -1.002 -1.794 H1A  ZYZ 24 
ZYZ HN1  HN1  H  0 1 N N N -4.216 63.260 -0.075 2.232  0.058  1.538  HN1  ZYZ 25 
ZYZ H3   H3   H  0 1 N N N -0.384 61.119 5.889  -1.991 -1.060 1.477  H3   ZYZ 26 
ZYZ H4   H4   H  0 1 N N N -0.315 62.268 3.696  0.034  0.243  1.988  H4   ZYZ 27 
ZYZ H6   H6   H  0 1 N N N -2.985 59.295 2.020  -0.380 2.336  -1.705 H6   ZYZ 28 
ZYZ H7   H7   H  0 1 N N N -3.050 58.133 4.228  -2.402 1.028  -2.219 H7   ZYZ 29 
ZYZ H8   H8   H  0 1 N N N -0.581 62.024 1.215  1.115  3.153  0.025  H8   ZYZ 30 
ZYZ H8A  H8A  H  0 1 N N N -1.832 60.888 0.553  1.288  2.280  1.567  H8A  ZYZ 31 
ZYZ H9   H9   H  0 1 N N N -3.432 62.536 2.003  2.283  1.250  -1.128 H9   ZYZ 32 
ZYZ H12  H12  H  0 1 N N N -1.172 66.407 1.978  5.042  4.444  0.893  H12  ZYZ 33 
ZYZ H12A H12A H  0 0 N N N -0.354 66.323 0.381  5.780  3.735  -0.563 H12A ZYZ 34 
ZYZ H12B H12B H  0 0 N N N -1.991 67.051 0.515  4.845  5.245  -0.684 H12B ZYZ 35 
ZYZ H14  H14  H  0 1 N N N -3.019 65.366 -1.397 6.054  -2.351 0.583  H14  ZYZ 36 
ZYZ H14A H14A H  0 0 N N N -2.328 66.390 -2.702 6.061  -3.386 -0.865 H14A ZYZ 37 
ZYZ H14B H14B H  0 0 N N N -3.709 65.296 -3.054 5.471  -1.710 -0.972 H14B ZYZ 38 
ZYZ H15  H15  H  0 1 N N N -0.205 65.015 -4.130 3.181  -4.656 1.121  H15  ZYZ 39 
ZYZ H15A H15A H  0 0 N N N -0.309 65.844 -2.540 4.724  -5.106 0.357  H15A ZYZ 40 
ZYZ H15B H15B H  0 0 N N N 0.372  64.185 -2.646 4.716  -4.071 1.805  H15B ZYZ 41 
ZYZ H16  H16  H  0 1 N N N -2.316 64.398 -4.952 3.315  -2.530 -1.932 H16  ZYZ 42 
ZYZ H16A H16A H  0 0 N N N -1.452 62.894 -4.486 3.905  -4.206 -1.825 H16A ZYZ 43 
ZYZ H16B H16B H  0 0 N N N -3.180 63.110 -4.046 2.362  -3.756 -1.061 H16B ZYZ 44 
ZYZ O51  O51  O  0 1 N Y N -1.932 59.123 9.649  -6.458 -1.089 -0.502 O51  ZYZ 45 
ZYZ O61  O61  O  0 1 N N N -1.721 61.944 8.497  -5.017 -0.281 1.506  O61  ZYZ 46 
ZYZ H23  H23  H  0 1 N Y N -1.939 58.194 9.449  -7.342 -0.799 -0.238 H23  ZYZ 47 
# 
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 
ZYZ SE  O51  SING N N 1  
ZYZ C1  SE   SING N N 2  
ZYZ C1  H1   SING N N 3  
ZYZ C1  H1A  SING N N 4  
ZYZ N1  C9   SING N N 5  
ZYZ N1  HN1  SING N N 6  
ZYZ C2  C1   SING N N 7  
ZYZ C3  C2   SING N N 8  
ZYZ C3  H3   SING Y N 9  
ZYZ C4  C3   DOUB N N 10 
ZYZ C4  H4   SING Y N 11 
ZYZ O4  C12  SING N N 12 
ZYZ O4  C10  SING N N 13 
ZYZ C5  C4   SING N N 14 
ZYZ C5  C6   DOUB Y N 15 
ZYZ O5  C11  DOUB Y N 16 
ZYZ C6  C7   SING N N 17 
ZYZ C6  H6   SING Y N 18 
ZYZ O6  C11  SING N N 19 
ZYZ C7  C2   DOUB N N 20 
ZYZ C7  H7   SING Y N 21 
ZYZ C8  C5   SING N N 22 
ZYZ C8  H8   SING N N 23 
ZYZ C8  H8A  SING N N 24 
ZYZ C9  C8   SING N N 25 
ZYZ C9  C10  SING N N 26 
ZYZ C9  H9   SING N N 27 
ZYZ C10 O3   DOUB N N 28 
ZYZ C11 N1   SING N N 29 
ZYZ C12 H12  SING N N 30 
ZYZ C12 H12A SING N N 31 
ZYZ C12 H12B SING N N 32 
ZYZ C13 O6   SING N N 33 
ZYZ C13 C14  SING N N 34 
ZYZ C14 H14  SING N N 35 
ZYZ C14 H14A SING N N 36 
ZYZ C14 H14B SING N N 37 
ZYZ C15 C13  SING N N 38 
ZYZ C15 H15  SING N N 39 
ZYZ C15 H15A SING N N 40 
ZYZ C15 H15B SING N N 41 
ZYZ C16 C13  SING N N 42 
ZYZ C16 H16  SING N N 43 
ZYZ C16 H16A SING N N 44 
ZYZ C16 H16B SING N N 45 
ZYZ SE  O61  DOUB N N 46 
ZYZ O51 H23  SING N N 47 
# 
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 
ZYZ SMILES           ACDLabs              10.04 O=C(OC(C)(C)C)NC(C(=O)OC)Cc1ccc(cc1)C[Se](=O)O                                                                                                       
ZYZ InChI            InChI                1.02b InChI=1/C16H23NO6Se/c1-16(2,3)23-15(19)17-13(14(18)22-4)9-11-5-7-12(8-6-11)10-24(20)21/h5-8,13H,9-10H2,1-4H3,(H,17,19)(H,20,21)/t13-/m0/s1/f/h17,20H 
ZYZ InChIKey         InChI                1.02b CEUSGDKNGCAEAX-MISIYWTEDY                                                                                                                            
ZYZ SMILES_CANONICAL CACTVS               3.341 COC(=O)[C@H](Cc1ccc(C[Se](O)=O)cc1)NC(=O)OC(C)(C)C                                                                                                   
ZYZ SMILES           CACTVS               3.341 COC(=O)[CH](Cc1ccc(C[Se](O)=O)cc1)NC(=O)OC(C)(C)C                                                                                                    
ZYZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)C[Se](=O)O)C(=O)OC                                                                                                  
ZYZ SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)NC(Cc1ccc(cc1)C[Se](=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 
ZYZ "SYSTEMATIC NAME" ACDLabs              10.04 "(4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid"             
ZYZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-propyl]phenyl]methaneseleninic acid" 
# 
