data_UA1
# 
_chem_comp.id                                    UA1 
_chem_comp.name                                  N-(TERT-BUTOXYCARBONYL)-L-TYROSYL-N-METHYL-4-(SULFOAMINO)-L-PHENYLALANINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H32 N4 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-23 
_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                        536.598 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UA1 
_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        2I4G 
_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 
UA1 O50  O50  O 0 1 N N N 4.583  33.389 23.734 -1.278 5.444 0.594  O50  UA1 1  
UA1 C49  C49  C 0 1 N N N 4.216  34.399 24.329 -1.894 4.479 1.034  C49  UA1 2  
UA1 O51  O51  O 0 1 N N N 2.945  35.009 23.977 -2.955 3.885 0.410  O51  UA1 3  
UA1 C52  C52  C 0 1 N N N 1.888  34.327 23.289 -3.345 4.461 -0.842 C52  UA1 4  
UA1 C55  C55  C 0 1 N N N 0.742  35.325 23.218 -2.163 4.374 -1.806 C55  UA1 5  
UA1 C54  C54  C 0 1 N N N 2.363  33.940 21.883 -4.530 3.656 -1.370 C54  UA1 6  
UA1 C53  C53  C 0 1 N N N 1.418  33.111 24.095 -3.748 5.916 -0.604 C53  UA1 7  
UA1 N32  N32  N 0 1 N N N 4.920  34.985 25.299 -1.626 3.828 2.222  N32  UA1 8  
UA1 C31  C31  C 0 1 N N S 6.200  34.464 25.744 -0.566 4.205 3.122  C31  UA1 9  
UA1 C34  C34  C 0 1 N N N 6.900  35.667 26.369 -0.882 3.836 4.576  C34  UA1 10 
UA1 C37  C37  C 0 1 Y N N 7.642  36.537 25.373 -1.819 4.818 5.237  C37  UA1 11 
UA1 C39  C39  C 0 1 Y N N 7.032  37.672 24.849 -1.294 5.913 5.906  C39  UA1 12 
UA1 C42  C42  C 0 1 Y N N 7.714  38.478 23.938 -2.160 6.820 6.517  C42  UA1 13 
UA1 C38  C38  C 0 1 Y N N 9.020  38.161 23.558 -3.539 6.621 6.451  C38  UA1 14 
UA1 O47  O47  O 0 1 N N N 9.682  38.931 22.688 -4.383 7.506 7.048  O47  UA1 15 
UA1 C41  C41  C 0 1 Y N N 9.637  37.030 24.087 -4.052 5.515 5.774  C41  UA1 16 
UA1 C40  C40  C 0 1 Y N N 8.948  36.225 24.995 -3.187 4.608 5.163  C40  UA1 17 
UA1 C28  C28  C 0 1 N N N 5.877  33.486 26.836 0.697  3.489 2.657  C28  UA1 18 
UA1 O30  O30  O 0 1 N N N 4.799  33.499 27.410 0.685  2.361 2.168  O30  UA1 19 
UA1 N19  N19  N 0 1 N N N 6.809  32.596 27.132 1.832  4.278 2.806  N19  UA1 20 
UA1 C11  C11  C 0 1 N N S 6.597  31.590 28.161 3.149  3.860 2.399  C11  UA1 21 
UA1 C20  C20  C 0 1 N N N 7.945  31.264 28.752 3.756  3.083 3.562  C20  UA1 22 
UA1 N22  N22  N 0 1 N N N 8.010  31.000 30.061 4.519  2.009 3.127  N22  UA1 23 
UA1 C23  C23  C 0 1 N N N 9.178  30.654 30.873 5.167  1.080 4.025  C23  UA1 24 
UA1 O21  O21  O 0 1 N N N 8.928  31.246 28.033 3.544  3.367 4.739  O21  UA1 25 
UA1 C66  C66  C 0 1 N N N 5.981  30.356 27.460 4.044  5.048 2.026  C66  UA1 26 
UA1 C7   C7   C 0 1 Y N N 6.440  29.960 26.059 3.478  5.874 0.898  C7   UA1 27 
UA1 C4   C4   C 0 1 Y N N 5.748  30.403 24.926 3.808  5.554 -0.410 C4   UA1 28 
UA1 C2   C2   C 0 1 Y N N 6.152  30.049 23.628 3.285  6.318 -1.454 C2   UA1 29 
UA1 C3   C3   C 0 1 Y N N 7.556  29.134 25.858 2.638  6.937 1.189  C3   UA1 30 
UA1 C6   C6   C 0 1 Y N N 7.936  28.791 24.561 2.115  7.701 0.145  C6   UA1 31 
UA1 C5   C5   C 0 1 Y N N 7.271  29.232 23.427 2.438  7.391 -1.176 C5   UA1 32 
UA1 N9   N9   N 0 1 N N N 7.688  28.864 22.182 1.902  8.173 -2.244 N9   UA1 33 
UA1 S14  S14  S 0 1 N N N 7.268  27.457 21.474 0.232  7.921 -2.630 S14  UA1 34 
UA1 O15  O15  O 0 1 N N N 7.854  26.310 22.219 0.209  6.498 -3.427 O15  UA1 35 
UA1 O16  O16  O 0 1 N N N 7.775  27.495 20.095 -0.512 7.748 -1.396 O16  UA1 36 
UA1 O17  O17  O 0 1 N N N 5.787  27.502 21.596 -0.166 8.947 -3.577 O17  UA1 37 
UA1 H551 1H55 H 0 0 N N N 0.401  35.566 24.236 -1.843 3.334 -1.937 H551 UA1 38 
UA1 H552 2H55 H 0 0 N N N 1.086  36.243 22.720 -2.413 4.787 -2.789 H552 UA1 39 
UA1 H553 3H55 H 0 0 N N N -0.090 34.887 22.647 -1.296 4.917 -1.413 H553 UA1 40 
UA1 H541 1H54 H 0 0 N N N 1.494  33.847 21.215 -5.364 3.676 -0.658 H541 UA1 41 
UA1 H542 2H54 H 0 0 N N N 3.040  34.717 21.498 -4.259 2.601 -1.498 H542 UA1 42 
UA1 H543 3H54 H 0 0 N N N 2.895  32.978 21.928 -4.885 4.042 -2.331 H543 UA1 43 
UA1 H531 1H53 H 0 0 N N N 1.305  32.247 23.424 -2.911 6.491 -0.190 H531 UA1 44 
UA1 H532 2H53 H 0 0 N N N 2.161  32.877 24.872 -4.076 6.400 -1.529 H532 UA1 45 
UA1 H533 3H53 H 0 0 N N N 0.451  33.336 24.568 -4.560 5.981 0.130  H533 UA1 46 
UA1 HN32 HN32 H 0 0 N N N 4.555  35.809 25.733 -2.211 3.036 2.476  HN32 UA1 47 
UA1 H31  H31  H 0 1 N N N 6.806  33.993 24.956 -0.428 5.286 3.007  H31  UA1 48 
UA1 H341 1H34 H 0 0 N N N 7.630  35.292 27.102 0.045  3.760 5.160  H341 UA1 49 
UA1 H342 2H34 H 0 0 N N N 6.117  36.294 26.821 -1.338 2.838 4.629  H342 UA1 50 
UA1 H39  H39  H 0 1 N N N 6.027  37.930 25.149 -0.221 6.076 5.963  H39  UA1 51 
UA1 H42  H42  H 0 1 N N N 7.230  39.351 23.525 -1.754 7.679 7.043  H42  UA1 52 
UA1 HO47 HO47 H 0 0 N N N 9.839  39.784 23.075 -4.114 8.416 6.848  HO47 UA1 53 
UA1 H41  H41  H 0 1 N N N 10.646 36.777 23.795 -5.126 5.354 5.719  H41  UA1 54 
UA1 H40  H40  H 0 1 N N N 9.431  35.352 25.409 -3.596 3.749 4.637  H40  UA1 55 
UA1 HN19 HN19 H 0 0 N N N 7.678  32.615 26.638 1.726  5.199 3.225  HN19 UA1 56 
UA1 H11  H11  H 0 1 N N N 5.926  31.927 28.965 3.013  3.183 1.547  H11  UA1 57 
UA1 HN22 HN22 H 0 0 N N N 7.141  31.045 30.553 4.629  1.868 2.127  HN22 UA1 58 
UA1 H231 1H23 H 0 0 N N N 10.063 30.567 30.225 4.425  0.606 4.674  H231 UA1 59 
UA1 H232 2H23 H 0 0 N N N 9.349  31.440 31.623 5.897  1.603 4.649  H232 UA1 60 
UA1 H233 3H23 H 0 0 N N N 9.000  29.695 31.381 5.684  0.303 3.457  H233 UA1 61 
UA1 H661 1H66 H 0 0 N N N 4.903  30.558 27.381 5.050  4.697 1.759  H661 UA1 62 
UA1 H662 2H66 H 0 0 N N N 6.309  29.513 28.086 4.190  5.705 2.894  H662 UA1 63 
UA1 H4   H4   H 0 1 N N N 4.881  31.034 25.053 4.467  4.720 -0.636 H4   UA1 64 
UA1 H2   H2   H 0 1 N N N 5.594  30.411 22.777 3.543  6.068 -2.479 H2   UA1 65 
UA1 H3   H3   H 0 1 N N N 8.118  28.766 26.704 2.381  7.186 2.215  H3   UA1 66 
UA1 H6   H6   H 0 1 N N N 8.794  28.148 24.433 1.456  8.535 0.372  H6   UA1 67 
UA1 HN9  HN9  H 0 1 N N N 8.686  28.838 22.239 2.517  8.220 -3.074 HN9  UA1 68 
UA1 HO15 HO15 H 0 0 N N N 7.979  25.578 21.627 0.776  6.457 -4.233 HO15 UA1 69 
# 
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 
UA1 O50 C49  DOUB N N 1  
UA1 C49 O51  SING N N 2  
UA1 C49 N32  SING N N 3  
UA1 O51 C52  SING N N 4  
UA1 C52 C54  SING N N 5  
UA1 C52 C55  SING N N 6  
UA1 C52 C53  SING N N 7  
UA1 C55 H551 SING N N 8  
UA1 C55 H552 SING N N 9  
UA1 C55 H553 SING N N 10 
UA1 C54 H541 SING N N 11 
UA1 C54 H542 SING N N 12 
UA1 C54 H543 SING N N 13 
UA1 C53 H531 SING N N 14 
UA1 C53 H532 SING N N 15 
UA1 C53 H533 SING N N 16 
UA1 N32 C31  SING N N 17 
UA1 N32 HN32 SING N N 18 
UA1 C31 C34  SING N N 19 
UA1 C31 C28  SING N N 20 
UA1 C31 H31  SING N N 21 
UA1 C34 C37  SING N N 22 
UA1 C34 H341 SING N N 23 
UA1 C34 H342 SING N N 24 
UA1 C37 C39  DOUB Y N 25 
UA1 C37 C40  SING Y N 26 
UA1 C39 C42  SING Y N 27 
UA1 C39 H39  SING N N 28 
UA1 C42 C38  DOUB Y N 29 
UA1 C42 H42  SING N N 30 
UA1 C38 O47  SING N N 31 
UA1 C38 C41  SING Y N 32 
UA1 O47 HO47 SING N N 33 
UA1 C41 C40  DOUB Y N 34 
UA1 C41 H41  SING N N 35 
UA1 C40 H40  SING N N 36 
UA1 C28 N19  SING N N 37 
UA1 C28 O30  DOUB N N 38 
UA1 N19 C11  SING N N 39 
UA1 N19 HN19 SING N N 40 
UA1 C11 C66  SING N N 41 
UA1 C11 C20  SING N N 42 
UA1 C11 H11  SING N N 43 
UA1 C20 O21  DOUB N N 44 
UA1 C20 N22  SING N N 45 
UA1 N22 C23  SING N N 46 
UA1 N22 HN22 SING N N 47 
UA1 C23 H231 SING N N 48 
UA1 C23 H232 SING N N 49 
UA1 C23 H233 SING N N 50 
UA1 C66 C7   SING N N 51 
UA1 C66 H661 SING N N 52 
UA1 C66 H662 SING N N 53 
UA1 C7  C4   DOUB Y N 54 
UA1 C7  C3   SING Y N 55 
UA1 C4  C2   SING Y N 56 
UA1 C4  H4   SING N N 57 
UA1 C2  C5   DOUB Y N 58 
UA1 C2  H2   SING N N 59 
UA1 C3  C6   DOUB Y N 60 
UA1 C3  H3   SING N N 61 
UA1 C6  C5   SING Y N 62 
UA1 C6  H6   SING N N 63 
UA1 C5  N9   SING N N 64 
UA1 N9  S14  SING N N 65 
UA1 N9  HN9  SING N N 66 
UA1 S14 O16  DOUB N N 67 
UA1 S14 O17  DOUB N N 68 
UA1 S14 O15  SING N N 69 
UA1 O15 HO15 SING N N 70 
# 
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 
UA1 SMILES           ACDLabs              10.04 O=S(=O)(O)Nc1ccc(cc1)CC(C(=O)NC)NC(=O)C(NC(=O)OC(C)(C)C)Cc2ccc(O)cc2 
UA1 InChI            InChI                1.02b 
InChI=1/C24H32N4O8S/c1-24(2,3)36-23(32)27-20(14-16-7-11-18(29)12-8-16)22(31)26-19(21(30)25-4)13-15-5-9-17(10-6-15)28-37(33,34)35/h5-12,19-20,28-29H,13-14H2,1-4H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34,35)/t19-,20-/m0/s1/f/h25-27,33H 
UA1 InChIKey         InChI                1.02b WHAYYJWTZOFXQG-STTSOKMHDT 
UA1 SMILES_CANONICAL CACTVS               3.341 CNC(=O)[C@H](Cc1ccc(N[S](O)(=O)=O)cc1)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C 
UA1 SMILES           CACTVS               3.341 CNC(=O)[CH](Cc1ccc(N[S](O)(=O)=O)cc1)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C 
UA1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc2ccc(cc2)NS(=O)(=O)O)C(=O)NC 
UA1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc2ccc(cc2)NS(=O)(=O)O)C(=O)NC 
# 
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 
UA1 "SYSTEMATIC NAME" ACDLabs              10.04 N-(tert-butoxycarbonyl)-L-tyrosyl-N-methyl-4-(sulfoamino)-L-phenylalaninamide                                                                     
UA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylamino-3-oxo-propyl]phenyl]sulfamic acid" 
# 
