data_UKP
# 
_chem_comp.id                                    UKP 
_chem_comp.name                                  "[2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLALANINYL]]-N'-BETA-ALANINYL-PIPERAZINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H48 N6 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLALANINE]]-PIPERAZINE-N'-BETA-ALANINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-21 
_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                        612.826 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UKP 
_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        1F92 
_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 
UKP N    N    N 0 1 N N N 31.659 9.996  27.990 -0.218 -1.801 -1.905 N    UKP 1  
UKP CA   CA   C 0 1 N N S 30.207 9.932  28.007 -0.677 -1.547 -0.537 CA   UKP 2  
UKP CX   CX   C 0 1 N N N 32.628 4.232  27.764 -5.221 1.740  -0.991 CX   UKP 3  
UKP O    O    O 0 1 N N N 30.399 9.098  30.177 1.127  -2.958 0.029  O    UKP 4  
UKP CB   CB   C 0 1 N N N 29.754 8.756  27.109 -2.094 -2.098 -0.364 CB   UKP 5  
UKP CG1  CG1  C 0 1 Y N N 30.148 7.090  27.778 -3.047 -1.314 -1.229 CG1  UKP 6  
UKP CD1  CD1  C 0 1 Y N N 31.282 6.316  27.473 -3.674 -0.194 -0.722 CD1  UKP 7  
UKP CE1  CE1  C 0 1 Y N N 31.495 5.029  28.062 -4.551 0.534  -1.526 CE1  UKP 8  
UKP CZ   CZ   C 0 1 Y N N 30.489 4.581  28.977 -4.797 0.118  -2.834 CZ   UKP 9  
UKP CE2  CE2  C 0 1 Y N N 29.358 5.359  29.278 -4.169 -1.007 -3.327 CE2  UKP 10 
UKP CD2  CD2  C 0 1 Y N N 29.197 6.599  28.678 -3.296 -1.721 -2.527 CD2  UKP 11 
UKP NX1  NX1  N 0 1 N N N 32.590 2.990  27.794 -6.091 2.455  -1.785 NX1  UKP 12 
UKP NX2  NX2  N 0 1 N N N 33.807 4.663  27.420 -4.989 2.126  0.230  NX2  UKP 13 
UKP C    C    C 0 1 N N N 29.684 9.780  29.437 0.248  -2.228 0.436  C    UKP 14 
UKP C6   C6   C 0 1 Y N N 31.590 12.637 28.080 1.536  0.311  -2.121 C6   UKP 15 
UKP C7   C7   C 0 1 Y N N 31.750 12.813 29.482 2.835  -0.103 -2.348 C7   UKP 16 
UKP C8   C8   C 0 1 Y N N 31.093 13.877 30.131 3.888  0.560  -1.746 C8   UKP 17 
UKP C9   C9   C 0 1 Y N N 30.275 14.777 29.433 3.642  1.639  -0.918 C9   UKP 18 
UKP C10  C10  C 0 1 Y N N 30.124 14.595 28.048 2.343  2.051  -0.687 C10  UKP 19 
UKP C11  C11  C 0 1 Y N N 30.761 13.546 27.351 1.290  1.390  -1.293 C11  UKP 20 
UKP C12  C12  C 0 1 N N N 32.630 11.878 30.360 3.103  -1.279 -3.251 C12  UKP 21 
UKP C13  C13  C 0 1 N N N 32.008 11.398 31.711 3.557  -0.776 -4.623 C13  UKP 22 
UKP C14  C14  C 0 1 N N N 33.970 12.597 30.648 4.201  -2.152 -2.639 C14  UKP 23 
UKP C15  C15  C 0 1 N N N 30.499 13.463 25.813 -0.125 1.843  -1.046 C15  UKP 24 
UKP C16  C16  C 0 1 N N N 29.299 14.309 25.288 -0.226 2.466  0.347  C16  UKP 25 
UKP C17  C17  C 0 1 N N N 31.796 13.874 25.061 -0.519 2.881  -2.098 C17  UKP 26 
UKP C18  C18  C 0 1 N N N 29.563 15.934 30.164 4.789  2.362  -0.262 C18  UKP 27 
UKP C19  C19  C 0 1 N N N 30.499 16.552 31.236 4.788  3.827  -0.703 C19  UKP 28 
UKP C20  C20  C 0 1 N N N 28.244 15.427 30.815 4.637  2.287  1.258  C20  UKP 29 
UKP S    S    S 0 1 N N N 32.454 11.236 27.280 0.194  -0.534 -2.888 S    UKP 30 
UKP OS1  OS1  O 0 1 N N N 33.846 11.191 27.699 -0.904 0.364  -2.842 OS1  UKP 31 
UKP OS2  OS2  O 0 1 N N N 32.222 11.140 25.853 0.730  -1.119 -4.067 OS2  UKP 32 
UKP N1   N1   N 0 1 N N N 28.506 10.352 29.897 0.100  -2.026 1.761  N1   UKP 33 
UKP C1   C1   C 0 1 N N N 28.102 10.131 31.292 0.981  -2.701 2.724  C1   UKP 34 
UKP C2   C2   C 0 1 N N N 27.885 11.542 31.880 1.638  -1.640 3.615  C2   UKP 35 
UKP N2   N2   N 0 1 N N N 26.697 12.114 31.238 0.593  -0.740 4.122  N2   UKP 36 
UKP C4   C4   C 0 1 N N N 26.993 12.182 29.722 -0.287 -0.064 3.159  C4   UKP 37 
UKP C5   C5   C 0 1 N N N 27.305 10.974 29.081 -0.941 -1.121 2.267  C5   UKP 38 
UKP C21  C21  C 0 1 N N N 25.831 12.919 31.934 0.445  -0.538 5.446  C21  UKP 39 
UKP O1   O1   O 0 1 N N N 25.031 13.661 31.374 1.177  -1.101 6.231  O1   UKP 40 
UKP C22  C22  C 0 1 N N N 25.787 12.963 33.455 -0.631 0.387  5.951  C22  UKP 41 
UKP C23  C23  C 0 1 N N N 24.745 13.991 33.994 -0.584 0.439  7.479  C23  UKP 42 
UKP N24  N24  N 0 1 N N N 25.005 14.321 35.417 -1.633 1.341  7.972  N24  UKP 43 
UKP HN1  1HN  H 0 1 N N N 32.006 9.127  27.582 -0.157 -2.711 -2.235 HN1  UKP 44 
UKP HA1  1HA  H 0 1 N N N 29.782 10.882 27.607 -0.678 -0.474 -0.348 HA1  UKP 45 
UKP HCB1 1HCB H 0 0 N N N 28.664 8.836  26.884 -2.114 -3.147 -0.659 HCB1 UKP 46 
UKP HCB2 2HCB H 0 0 N N N 30.170 8.869  26.081 -2.393 -2.008 0.679  HCB2 UKP 47 
UKP HD11 1HD1 H 0 0 N N N 32.016 6.725  26.759 -3.479 0.122  0.291  HD11 UKP 48 
UKP HZ1  1HZ  H 0 1 N N N 30.589 3.598  29.468 -5.479 0.675  -3.459 HZ1  UKP 49 
UKP HE21 1HE2 H 0 0 N N N 28.595 4.995  29.986 -4.359 -1.330 -4.340 HE21 UKP 50 
UKP HD21 1HD2 H 0 0 N N N 28.304 7.200  28.918 -2.806 -2.601 -2.918 HD21 UKP 51 
UKP HX11 1HX1 H 0 0 N N N 33.405 2.416  27.579 -6.531 3.245  -1.434 HX11 UKP 52 
UKP HX12 2HX1 H 0 0 N N N 31.830 2.688  27.184 -6.264 2.167  -2.695 HX12 UKP 53 
UKP HX21 1HX2 H 0 0 N N N 34.561 4.031  27.689 -5.428 2.917  0.581  HX21 UKP 54 
UKP H81  1H8  H 0 1 N N N 31.223 14.009 31.218 4.903  0.235  -1.923 H81  UKP 55 
UKP H101 1H10 H 0 0 N N N 29.484 15.298 27.489 2.150  2.894  -0.040 H101 UKP 56 
UKP H121 1H12 H 0 0 N N N 32.750 10.944 29.761 2.192  -1.867 -3.363 H121 UKP 57 
UKP H131 1H13 H 0 0 N N N 32.638 10.727 32.340 2.775  -0.154 -5.058 H131 UKP 58 
UKP H132 2H13 H 0 0 N N N 31.686 12.281 32.310 4.469  -0.189 -4.511 H132 UKP 59 
UKP H133 3H13 H 0 0 N N N 31.022 10.913 31.518 3.751  -1.627 -5.276 H133 UKP 60 
UKP H141 1H14 H 0 0 N N N 34.600 11.926 31.277 3.877  -2.511 -1.662 H141 UKP 61 
UKP H142 2H14 H 0 0 N N N 34.489 12.924 29.717 4.395  -3.003 -3.292 H142 UKP 62 
UKP H143 3H14 H 0 0 N N N 33.826 13.604 31.104 5.112  -1.565 -2.527 H143 UKP 63 
UKP H151 1H15 H 0 0 N N N 30.212 12.404 25.611 -0.797 0.987  -1.110 H151 UKP 64 
UKP H161 1H16 H 0 0 N N N 29.112 14.249 24.190 -1.234 2.850  0.502  H161 UKP 65 
UKP H162 2H16 H 0 0 N N N 28.371 14.043 25.847 -0.006 1.709  1.100  H162 UKP 66 
UKP H163 3H16 H 0 0 N N N 29.418 15.373 25.597 0.490  3.283  0.433  H163 UKP 67 
UKP H171 1H17 H 0 0 N N N 31.609 13.814 23.963 0.152  3.737  -2.033 H171 UKP 68 
UKP H172 2H17 H 0 0 N N N 32.171 14.875 25.375 -0.448 2.437  -3.091 H172 UKP 69 
UKP H173 3H17 H 0 0 N N N 32.679 13.271 25.375 -1.543 3.209  -1.919 H173 UKP 70 
UKP H181 1H18 H 0 0 N N N 29.309 16.725 29.421 5.729  1.895  -0.556 H181 UKP 71 
UKP H191 1H19 H 0 0 N N N 29.984 17.388 31.764 5.618  4.350  -0.228 H191 UKP 72 
UKP H192 2H19 H 0 0 N N N 30.880 15.783 31.947 4.897  3.880  -1.786 H192 UKP 73 
UKP H193 3H19 H 0 0 N N N 31.474 16.872 30.801 3.848  4.294  -0.409 H193 UKP 74 
UKP H201 1H20 H 0 0 N N N 27.729 16.263 31.343 3.697  2.755  1.552  H201 UKP 75 
UKP H202 2H20 H 0 0 N N N 27.577 14.930 30.072 4.638  1.244  1.572  H202 UKP 76 
UKP H203 3H20 H 0 0 N N N 28.419 14.554 31.487 5.467  2.811  1.733  H203 UKP 77 
UKP H11  1H1  H 0 1 N N N 27.221 9.456  31.404 0.395  -3.384 3.339  H11  UKP 78 
UKP H12  2H1  H 0 1 N N N 28.818 9.506  31.874 1.751  -3.257 2.188  H12  UKP 79 
UKP H21  1H2  H 0 1 N N N 27.818 11.542 32.993 2.140  -2.125 4.452  H21  UKP 80 
UKP H22  2H2  H 0 1 N N N 28.784 12.193 31.786 2.361  -1.070 3.032  H22  UKP 81 
UKP H41  1H4  H 0 1 N N N 26.139 12.672 29.197 -1.057 0.490  3.694  H41  UKP 82 
UKP H42  2H4  H 0 1 N N N 27.804 12.923 29.533 0.298  0.617  2.543  H42  UKP 83 
UKP H51  1H5  H 0 1 N N N 27.517 11.088 27.992 -1.442 -0.635 1.431  H51  UKP 84 
UKP H52  2H5  H 0 1 N N N 26.433 10.286 28.975 -1.664 -1.694 2.848  H52  UKP 85 
UKP H221 1H22 H 0 0 N N N 25.606 11.948 33.880 -0.468 1.387  5.549  H221 UKP 86 
UKP H222 2H22 H 0 0 N N N 26.799 13.157 33.879 -1.606 0.021  5.630  H222 UKP 87 
UKP H231 1H23 H 0 0 N N N 24.707 14.907 33.360 -0.746 -0.560 7.882  H231 UKP 88 
UKP H232 2H23 H 0 0 N N N 23.699 13.634 33.839 0.390  0.805  7.801  H232 UKP 89 
UKP H241 1H24 H 0 0 N N N 24.323 14.993 35.769 -1.564 1.344  8.978  H241 UKP 90 
UKP H242 2H24 H 0 0 N N N 25.961 14.646 35.558 -1.386 2.269  7.662  H242 UKP 91 
# 
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 
UKP N   CA   SING N N 1  
UKP N   S    SING N N 2  
UKP N   HN1  SING N N 3  
UKP CA  CB   SING N N 4  
UKP CA  C    SING N N 5  
UKP CA  HA1  SING N N 6  
UKP CX  CE1  SING N N 7  
UKP CX  NX1  SING N N 8  
UKP CX  NX2  DOUB N N 9  
UKP O   C    DOUB N N 10 
UKP CB  CG1  SING N N 11 
UKP CB  HCB1 SING N N 12 
UKP CB  HCB2 SING N N 13 
UKP CG1 CD1  DOUB Y N 14 
UKP CG1 CD2  SING Y N 15 
UKP CD1 CE1  SING Y N 16 
UKP CD1 HD11 SING N N 17 
UKP CE1 CZ   DOUB Y N 18 
UKP CZ  CE2  SING Y N 19 
UKP CZ  HZ1  SING N N 20 
UKP CE2 CD2  DOUB Y N 21 
UKP CE2 HE21 SING N N 22 
UKP CD2 HD21 SING N N 23 
UKP NX1 HX11 SING N N 24 
UKP NX1 HX12 SING N N 25 
UKP NX2 HX21 SING N N 26 
UKP C   N1   SING N N 27 
UKP C6  C7   DOUB Y N 28 
UKP C6  C11  SING Y N 29 
UKP C6  S    SING N N 30 
UKP C7  C8   SING Y N 31 
UKP C7  C12  SING N N 32 
UKP C8  C9   DOUB Y N 33 
UKP C8  H81  SING N N 34 
UKP C9  C10  SING Y N 35 
UKP C9  C18  SING N N 36 
UKP C10 C11  DOUB Y N 37 
UKP C10 H101 SING N N 38 
UKP C11 C15  SING N N 39 
UKP C12 C13  SING N N 40 
UKP C12 C14  SING N N 41 
UKP C12 H121 SING N N 42 
UKP C13 H131 SING N N 43 
UKP C13 H132 SING N N 44 
UKP C13 H133 SING N N 45 
UKP C14 H141 SING N N 46 
UKP C14 H142 SING N N 47 
UKP C14 H143 SING N N 48 
UKP C15 C16  SING N N 49 
UKP C15 C17  SING N N 50 
UKP C15 H151 SING N N 51 
UKP C16 H161 SING N N 52 
UKP C16 H162 SING N N 53 
UKP C16 H163 SING N N 54 
UKP C17 H171 SING N N 55 
UKP C17 H172 SING N N 56 
UKP C17 H173 SING N N 57 
UKP C18 C19  SING N N 58 
UKP C18 C20  SING N N 59 
UKP C18 H181 SING N N 60 
UKP C19 H191 SING N N 61 
UKP C19 H192 SING N N 62 
UKP C19 H193 SING N N 63 
UKP C20 H201 SING N N 64 
UKP C20 H202 SING N N 65 
UKP C20 H203 SING N N 66 
UKP S   OS1  DOUB N N 67 
UKP S   OS2  DOUB N N 68 
UKP N1  C1   SING N N 69 
UKP N1  C5   SING N N 70 
UKP C1  C2   SING N N 71 
UKP C1  H11  SING N N 72 
UKP C1  H12  SING N N 73 
UKP C2  N2   SING N N 74 
UKP C2  H21  SING N N 75 
UKP C2  H22  SING N N 76 
UKP N2  C4   SING N N 77 
UKP N2  C21  SING N N 78 
UKP C4  C5   SING N N 79 
UKP C4  H41  SING N N 80 
UKP C4  H42  SING N N 81 
UKP C5  H51  SING N N 82 
UKP C5  H52  SING N N 83 
UKP C21 O1   DOUB N N 84 
UKP C21 C22  SING N N 85 
UKP C22 C23  SING N N 86 
UKP C22 H221 SING N N 87 
UKP C22 H222 SING N N 88 
UKP C23 N24  SING N N 89 
UKP C23 H231 SING N N 90 
UKP C23 H232 SING N N 91 
UKP N24 H241 SING N N 92 
UKP N24 H242 SING N N 93 
# 
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 
UKP SMILES           ACDLabs              10.04 O=C(N3CCN(C(=O)C(NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc2cc(C(=[N@H])N)ccc2)CC3)CCN 
UKP InChI            InChI                1.02b 
InChI=1/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m0/s1/f/h34H,35H2/b34-31- 
UKP InChIKey         InChI                1.02b WATXEHGLYJKXOF-QUAUHODIDN 
UKP SMILES_CANONICAL CACTVS               3.341 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O)N[C@@H](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3)C(=O)CCN 
UKP SMILES           CACTVS               3.341 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O)N[CH](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3)C(=O)CCN 
UKP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)c1cc(c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CCN)C(C)C 
UKP SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)c1cc(c(c(c1)C(C)C)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CCN)C(C)C 
# 
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 
UKP "SYSTEMATIC NAME" ACDLabs              10.04 3-[(2S)-3-(4-beta-alanylpiperazin-1-yl)-3-oxo-2-({[2,4,6-tris(1-methylethyl)phenyl]sulfonyl}amino)propyl]benzenecarboximidamide   
UKP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[(2S)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide 
# 
