data_DKT
# 
_chem_comp.id                                    DKT 
_chem_comp.name                                  "4-[2-(3-BENZYLOXYCARBONYLAMINO-4-CYCLOHEXYL-1-HYDROXY-2-OXO-BUTYLAMINO)-5-GUANIDINO-PENTANOYLAMINO]-4-(1-CARBOXY-2-CYCLOHEXYL-ETHYLCARBAMOYL)-BUTYRIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H57 N7 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-11-15 
_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                        771.900 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DKT 
_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        1N6F 
_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 
DKT N    N    N 0 1 N N N -29.021 -18.928 -20.686 -0.440 -1.076 5.379  N    DKT 1   
DKT CC1  CC1  C 0 1 N N N -29.704 -19.464 -19.694 -0.113 -0.446 6.524  CC1  DKT 2   
DKT OC2  OC2  O 0 1 N N N -30.068 -18.683 -18.677 0.627  -1.079 7.453  OC2  DKT 3   
DKT CC2  CC2  C 0 1 N N N -30.816 -17.634 -18.377 0.980  -0.400 8.687  CC2  DKT 4   
DKT CC3  CC3  C 0 1 Y N N -32.070 -17.003 -18.989 1.805  -1.320 9.549  CC3  DKT 5   
DKT C2   C2   C 0 1 Y N N -33.301 -17.941 -18.951 3.183  -1.327 9.430  C2   DKT 6   
DKT C3   C3   C 0 1 Y N N -34.684 -17.423 -19.417 3.940  -2.171 10.221 C3   DKT 7   
DKT C1   C1   C 0 1 Y N N -34.833 -15.967 -19.921 3.320  -3.008 11.130 C1   DKT 8   
DKT C4   C4   C 0 1 Y N N -33.603 -15.031 -19.959 1.943  -3.000 11.249 C4   DKT 9   
DKT C5   C5   C 0 1 Y N N -32.218 -15.550 -19.493 1.186  -2.153 10.462 C5   DKT 10  
DKT O12  O12  O 0 1 N N N -30.018 -20.623 -19.815 -0.487 0.693  6.719  O12  DKT 11  
DKT CA1  CA1  C 0 1 N N R -28.473 -19.258 -21.841 -1.149 -0.352 4.321  CA1  DKT 12  
DKT CB1  CB1  C 0 1 N N N -29.153 -18.726 -23.059 -2.654 -0.586 4.464  CB1  DKT 13  
DKT CG1  CG1  C 0 1 N N N -30.452 -18.279 -23.547 -3.405 0.303  3.471  CG1  DKT 14  
DKT CD1  CD1  C 0 1 N N N -31.288 -18.694 -24.622 -4.895 -0.044 3.500  CD1  DKT 15  
DKT CD2  CD2  C 0 1 N N N -30.975 -17.390 -22.567 -3.216 1.771  3.857  CD2  DKT 16  
DKT CE1  CE1  C 0 1 N N N -32.622 -18.229 -24.727 -5.646 0.845  2.507  CE1  DKT 17  
DKT CE2  CE2  C 0 1 N N N -32.316 -16.922 -22.666 -3.967 2.660  2.864  CE2  DKT 18  
DKT CZ1  CZ1  C 0 1 N N N -33.137 -17.341 -23.744 -5.457 2.313  2.894  CZ1  DKT 19  
DKT C6   C6   C 0 1 N N N -26.365 -20.604 -21.247 -0.715 0.059  1.794  C6   DKT 20  
DKT O    O    O 0 1 N N N -25.548 -19.732 -21.223 -1.147 1.187  1.907  O    DKT 21  
DKT C7   C7   C 0 1 N N N -27.379 -20.208 -22.305 -0.689 -0.850 2.975  C7   DKT 22  
DKT O1   O1   O 0 1 N N N -26.558 -19.769 -23.076 -0.298 -1.987 2.853  O1   DKT 23  
DKT N1   N1   N 0 1 N N N -26.627 -21.530 -20.317 -0.259 -0.371 0.602  N1   DKT 24  
DKT CA2  CA2  C 0 1 N N S -26.283 -21.861 -19.078 -0.285 0.522  -0.558 CA2  DKT 25  
DKT CB2  CB2  C 0 1 N N N -26.979 -21.858 -17.670 1.027  1.305  -0.627 CB2  DKT 26  
DKT CG2  CG2  C 0 1 N N N -26.506 -20.716 -16.769 1.196  2.131  0.648  CG2  DKT 27  
DKT CD3  CD3  C 0 1 N N N -27.520 -20.452 -15.681 2.508  2.914  0.579  CD3  DKT 28  
DKT NE3  NE3  N 0 1 N N N -26.974 -20.421 -14.307 2.670  3.705  1.801  NE3  DKT 29  
DKT CZ2  CZ2  C 0 1 N N N -27.294 -19.517 -13.358 3.783  4.496  1.966  CZ2  DKT 30  
DKT NH1  NH1  N 0 1 N N N -28.285 -18.638 -13.559 3.935  5.238  3.113  NH1  DKT 31  
DKT NH2  NH2  N 0 1 N N N -26.626 -19.482 -12.201 4.694  4.541  1.035  NH2  DKT 32  
DKT C8   C8   C 0 1 N N N -25.361 -23.135 -19.311 -0.452 -0.291 -1.815 C8   DKT 33  
DKT O2   O2   O 0 1 N N N -25.397 -23.789 -18.401 -0.540 -1.499 -1.749 O2   DKT 34  
DKT N2   N2   N 0 1 N N N -24.573 -23.642 -20.251 -0.502 0.323  -3.014 N2   DKT 35  
DKT CA3  CA3  C 0 1 N N S -23.861 -24.892 -20.635 -0.664 -0.468 -4.236 CA3  DKT 36  
DKT C9   C9   C 0 1 N N N -23.009 -25.454 -19.646 0.010  0.237  -5.384 C9   DKT 37  
DKT O3   O3   O 0 1 N N N -23.256 -26.645 -19.634 0.572  1.296  -5.199 O3   DKT 38  
DKT CB3  CB3  C 0 1 N N N -23.138 -24.524 -21.983 -2.154 -0.631 -4.544 CB3  DKT 39  
DKT CG3  CG3  C 0 1 N N N -22.331 -25.659 -22.583 -2.840 -1.347 -3.379 CG3  DKT 40  
DKT CD4  CD4  C 0 1 N N N -21.648 -25.277 -23.880 -4.307 -1.508 -3.682 CD4  DKT 41  
DKT OE4  OE4  O 0 1 N N N -21.134 -24.145 -23.989 -5.113 -2.113 -2.795 OE4  DKT 42  
DKT OE5  OE5  O 0 1 N N N -21.618 -26.107 -24.802 -4.758 -1.093 -4.723 OE5  DKT 43  
DKT N3   N3   N 0 1 N N N -22.145 -24.943 -18.879 -0.008 -0.309 -6.616 N3   DKT 44  
DKT CA4  CA4  C 0 1 N N S -21.240 -25.506 -17.834 0.647  0.376  -7.732 CA4  DKT 45  
DKT CB4  CB4  C 0 1 N N N -22.022 -26.314 -16.746 1.145  -0.657 -8.744 CB4  DKT 46  
DKT CG4  CG4  C 0 1 N N N -23.082 -25.541 -16.004 2.143  -1.597 -8.064 CG4  DKT 47  
DKT CD5  CD5  C 0 1 N N N -22.744 -24.340 -15.336 2.640  -2.631 -9.077 CD5  DKT 48  
DKT CD6  CD6  C 0 1 N N N -24.438 -25.998 -15.958 3.329  -0.787 -7.538 CD6  DKT 49  
DKT CE6  CE6  C 0 1 N N N -23.724 -23.592 -14.629 3.638  -3.571 -8.397 CE6  DKT 50  
DKT CE7  CE7  C 0 1 N N N -25.440 -25.256 -15.249 4.327  -1.727 -6.859 CE7  DKT 51  
DKT CZ3  CZ3  C 0 1 N N N -25.078 -24.045 -14.581 4.824  -2.761 -7.871 CZ3  DKT 52  
DKT C10  C10  C 0 1 N N N -20.165 -26.396 -18.543 -0.335 1.302  -8.401 C10  DKT 53  
DKT OT   OT   O 0 1 N N N -19.475 -25.853 -19.436 0.054  2.312  -8.937 OT   DKT 54  
DKT OXT  OXT  O 0 1 N N N -20.013 -27.597 -18.221 -1.644 1.004  -8.402 OXT  DKT 55  
DKT HN   HN   H 0 1 N N N -28.866 -17.937 -20.499 -0.206 -2.009 5.255  HN   DKT 56  
DKT HC21 1HC2 H 0 0 N N N -31.102 -17.810 -17.313 1.556  0.496  8.457  HC21 DKT 57  
DKT HC22 2HC2 H 0 0 N N N -30.086 -16.791 -18.344 0.071  -0.121 9.220  HC22 DKT 58  
DKT H2   H2   H 0 1 N N N -33.192 -18.978 -18.591 3.667  -0.673 8.720  H2   DKT 59  
DKT H3   H3   H 0 1 N N N -35.561 -18.090 -19.390 5.016  -2.177 10.128 H3   DKT 60  
DKT H1   H1   H 0 1 N N N -35.817 -15.595 -20.253 3.912  -3.668 11.747 H1   DKT 61  
DKT H4   H4   H 0 1 N N N -33.713 -13.994 -20.318 1.459  -3.654 11.959 H4   DKT 62  
DKT H5   H5   H 0 1 N N N -31.338 -14.885 -19.520 0.110  -2.147 10.554 H5   DKT 63  
DKT HA1  HA1  H 0 1 N N N -27.889 -19.188 -20.893 -0.937 0.713  4.405  HA1  DKT 64  
DKT HB11 1HB1 H 0 0 N N N -28.516 -17.841 -23.294 -2.881 -1.632 4.257  HB11 DKT 65  
DKT HB12 2HB1 H 0 0 N N N -28.896 -19.508 -23.810 -2.966 -0.340 5.479  HB12 DKT 66  
DKT HG1  HG1  H 0 1 N N N -30.195 -18.386 -24.626 -3.013 0.138  2.467  HG1  DKT 67  
DKT HD11 1HD1 H 0 0 N N N -30.763 -18.462 -25.578 -5.030 -1.090 3.225  HD11 DKT 68  
DKT HD12 2HD1 H 0 0 N N N -31.307 -19.808 -24.636 -5.287 0.120  4.504  HD12 DKT 69  
DKT HD21 1HD2 H 0 0 N N N -30.838 -17.855 -21.562 -3.608 1.936  4.861  HD21 DKT 70  
DKT HD22 2HD2 H 0 0 N N N -30.298 -16.506 -22.498 -2.155 2.018  3.836  HD22 DKT 71  
DKT HE11 1HE1 H 0 0 N N N -32.757 -17.763 -25.731 -5.254 0.680  1.503  HE11 DKT 72  
DKT HE12 2HE1 H 0 0 N N N -33.300 -19.110 -24.798 -6.707 0.597  2.528  HE12 DKT 73  
DKT HE21 1HE2 H 0 0 N N N -32.842 -17.155 -21.711 -3.575 2.495  1.860  HE21 DKT 74  
DKT HE22 2HE2 H 0 0 N N N -32.302 -15.807 -22.646 -3.832 3.706  3.139  HE22 DKT 75  
DKT HZ11 1HZ1 H 0 0 N N N -33.531 -16.434 -24.259 -5.992 2.947  2.186  HZ11 DKT 76  
DKT HZ12 2HZ1 H 0 0 N N N -34.070 -17.782 -23.324 -5.848 2.478  3.897  HZ12 DKT 77  
DKT HN1  HN1  H 0 1 N N N -27.311 -22.201 -20.665 0.085  -1.273 0.511  HN1  DKT 78  
DKT HA2  HA2  H 0 1 N N N -26.053 -20.825 -18.733 -1.118 1.217  -0.462 HA2  DKT 79  
DKT HB21 1HB2 H 0 0 N N N -28.088 -21.847 -17.775 1.008  1.970  -1.491 HB21 DKT 80  
DKT HB22 2HB2 H 0 0 N N N -26.853 -22.842 -17.162 1.860  0.609  -0.723 HB22 DKT 81  
DKT HG21 1HG2 H 0 0 N N N -25.489 -20.908 -16.352 1.215  1.466  1.512  HG21 DKT 82  
DKT HG22 2HG2 H 0 0 N N N -26.273 -19.795 -17.352 0.362  2.827  0.744  HG22 DKT 83  
DKT HD31 1HD3 H 0 0 N N N -28.075 -19.509 -15.894 2.489  3.579  -0.284 HD31 DKT 84  
DKT HD32 2HD3 H 0 0 N N N -28.353 -21.189 -15.746 3.342  2.219  0.483  HD32 DKT 85  
DKT HNE  HNE  H 0 1 N N N -25.958 -20.400 -14.397 1.993  3.671  2.494  HNE  DKT 86  
DKT HH11 1HH1 H 0 0 N N N -28.526 -17.954 -12.841 4.720  5.795  3.230  HH11 DKT 87  
DKT HH12 2HH1 H 0 0 N N N -29.128 -19.158 -13.801 3.256  5.207  3.805  HH12 DKT 88  
DKT HH21 1HH2 H 0 0 N N N -26.348 -19.910 -13.084 4.587  4.017  0.225  HH21 DKT 89  
DKT HN2  HN2  H 0 1 N N N -24.489 -22.828 -20.860 -0.431 1.288  -3.067 HN2  DKT 90  
DKT HA3  HA3  H 0 1 N N N -24.582 -25.733 -20.755 -0.212 -1.449 -4.096 HA3  DKT 91  
DKT HB31 1HB3 H 0 0 N N N -23.871 -24.131 -22.725 -2.606 0.350  -4.684 HB31 DKT 92  
DKT HB32 2HB3 H 0 0 N N N -22.500 -23.619 -21.850 -2.274 -1.220 -5.454 HB32 DKT 93  
DKT HG31 1HG3 H 0 0 N N N -21.594 -26.056 -21.846 -2.388 -2.329 -3.239 HG31 DKT 94  
DKT HG32 2HG3 H 0 0 N N N -22.961 -26.568 -22.717 -2.719 -0.759 -2.469 HG32 DKT 95  
DKT HOE  HOE  H 0 1 N N N -20.705 -23.905 -24.802 -6.055 -2.217 -2.990 HOE  DKT 96  
DKT HN3  HN3  H 0 1 N N N -22.182 -23.956 -19.134 -0.458 -1.156 -6.764 HN3  DKT 97  
DKT HA4  HA4  H 0 1 N N N -20.743 -24.667 -17.292 1.493  0.953  -7.357 HA4  DKT 98  
DKT HB41 1HB4 H 0 0 N N N -22.464 -27.233 -17.196 0.299  -1.234 -9.119 HB41 DKT 99  
DKT HB42 2HB4 H 0 0 N N N -21.307 -26.773 -16.023 1.633  -0.147 -9.574 HB42 DKT 100 
DKT HG4  HG4  H 0 1 N N N -22.814 -26.421 -16.633 1.654  -2.107 -7.234 HG4  DKT 101 
DKT HD51 1HD5 H 0 0 N N N -21.904 -24.558 -14.635 1.795  -3.208 -9.451 HD51 DKT 102 
DKT HD52 2HD5 H 0 0 N N N -22.255 -23.660 -16.073 3.129  -2.121 -9.907 HD52 DKT 103 
DKT HD61 1HD6 H 0 0 N N N -24.790 -26.144 -17.005 3.818  -0.277 -8.368 HD61 DKT 104 
DKT HD62 2HD6 H 0 0 N N N -24.439 -27.042 -15.569 2.975  -0.050 -6.817 HD62 DKT 105 
DKT HE61 1HE6 H 0 0 N N N -23.366 -23.443 -13.583 3.149  -4.081 -7.567 HE61 DKT 106 
DKT HE62 2HE6 H 0 0 N N N -23.716 -22.547 -15.018 3.992  -4.307 -9.118 HE62 DKT 107 
DKT HE71 1HE7 H 0 0 N N N -26.282 -25.039 -15.946 3.838  -2.237 -6.028 HE71 DKT 108 
DKT HE72 2HE7 H 0 0 N N N -25.931 -25.934 -14.513 5.172  -1.149 -6.484 HE72 DKT 109 
DKT HZ31 1HZ3 H 0 0 N N N -25.389 -24.121 -13.513 5.535  -3.430 -7.386 HZ31 DKT 110 
DKT HZ32 2HZ3 H 0 0 N N N -25.740 -23.225 -14.946 5.313  -2.251 -8.701 HZ32 DKT 111 
DKT HXT  HXT  H 0 1 N N N -19.360 -28.137 -18.651 -2.274 1.598  -8.832 HXT  DKT 112 
# 
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 
DKT N   CC1  SING N N 1   
DKT N   CA1  SING N N 2   
DKT N   HN   SING N N 3   
DKT CC1 OC2  SING N N 4   
DKT CC1 O12  DOUB N N 5   
DKT OC2 CC2  SING N N 6   
DKT CC2 CC3  SING N N 7   
DKT CC2 HC21 SING N N 8   
DKT CC2 HC22 SING N N 9   
DKT CC3 C2   DOUB Y N 10  
DKT CC3 C5   SING Y N 11  
DKT C2  C3   SING Y N 12  
DKT C2  H2   SING N N 13  
DKT C3  C1   DOUB Y N 14  
DKT C3  H3   SING N N 15  
DKT C1  C4   SING Y N 16  
DKT C1  H1   SING N N 17  
DKT C4  C5   DOUB Y N 18  
DKT C4  H4   SING N N 19  
DKT C5  H5   SING N N 20  
DKT CA1 CB1  SING N N 21  
DKT CA1 C7   SING N N 22  
DKT CA1 HA1  SING N N 23  
DKT CB1 CG1  SING N N 24  
DKT CB1 HB11 SING N N 25  
DKT CB1 HB12 SING N N 26  
DKT CG1 CD1  SING N N 27  
DKT CG1 CD2  SING N N 28  
DKT CG1 HG1  SING N N 29  
DKT CD1 CE1  SING N N 30  
DKT CD1 HD11 SING N N 31  
DKT CD1 HD12 SING N N 32  
DKT CD2 CE2  SING N N 33  
DKT CD2 HD21 SING N N 34  
DKT CD2 HD22 SING N N 35  
DKT CE1 CZ1  SING N N 36  
DKT CE1 HE11 SING N N 37  
DKT CE1 HE12 SING N N 38  
DKT CE2 CZ1  SING N N 39  
DKT CE2 HE21 SING N N 40  
DKT CE2 HE22 SING N N 41  
DKT CZ1 HZ11 SING N N 42  
DKT CZ1 HZ12 SING N N 43  
DKT C6  O    DOUB N N 44  
DKT C6  C7   SING N N 45  
DKT C6  N1   SING N N 46  
DKT C7  O1   DOUB N N 47  
DKT N1  CA2  SING N N 48  
DKT N1  HN1  SING N N 49  
DKT CA2 CB2  SING N N 50  
DKT CA2 C8   SING N N 51  
DKT CA2 HA2  SING N N 52  
DKT CB2 CG2  SING N N 53  
DKT CB2 HB21 SING N N 54  
DKT CB2 HB22 SING N N 55  
DKT CG2 CD3  SING N N 56  
DKT CG2 HG21 SING N N 57  
DKT CG2 HG22 SING N N 58  
DKT CD3 NE3  SING N N 59  
DKT CD3 HD31 SING N N 60  
DKT CD3 HD32 SING N N 61  
DKT NE3 CZ2  SING N N 62  
DKT NE3 HNE  SING N N 63  
DKT CZ2 NH1  SING N N 64  
DKT CZ2 NH2  DOUB N N 65  
DKT NH1 HH11 SING N N 66  
DKT NH1 HH12 SING N N 67  
DKT NH2 HH21 SING N N 68  
DKT C8  O2   DOUB N N 69  
DKT C8  N2   SING N N 70  
DKT N2  CA3  SING N N 71  
DKT N2  HN2  SING N N 72  
DKT CA3 C9   SING N N 73  
DKT CA3 CB3  SING N N 74  
DKT CA3 HA3  SING N N 75  
DKT C9  O3   DOUB N N 76  
DKT C9  N3   SING N N 77  
DKT CB3 CG3  SING N N 78  
DKT CB3 HB31 SING N N 79  
DKT CB3 HB32 SING N N 80  
DKT CG3 CD4  SING N N 81  
DKT CG3 HG31 SING N N 82  
DKT CG3 HG32 SING N N 83  
DKT CD4 OE4  SING N N 84  
DKT CD4 OE5  DOUB N N 85  
DKT OE4 HOE  SING N N 86  
DKT N3  CA4  SING N N 87  
DKT N3  HN3  SING N N 88  
DKT CA4 CB4  SING N N 89  
DKT CA4 C10  SING N N 90  
DKT CA4 HA4  SING N N 91  
DKT CB4 CG4  SING N N 92  
DKT CB4 HB41 SING N N 93  
DKT CB4 HB42 SING N N 94  
DKT CG4 CD5  SING N N 95  
DKT CG4 CD6  SING N N 96  
DKT CG4 HG4  SING N N 97  
DKT CD5 CE6  SING N N 98  
DKT CD5 HD51 SING N N 99  
DKT CD5 HD52 SING N N 100 
DKT CD6 CE7  SING N N 101 
DKT CD6 HD61 SING N N 102 
DKT CD6 HD62 SING N N 103 
DKT CE6 CZ3  SING N N 104 
DKT CE6 HE61 SING N N 105 
DKT CE6 HE62 SING N N 106 
DKT CE7 CZ3  SING N N 107 
DKT CE7 HE71 SING N N 108 
DKT CE7 HE72 SING N N 109 
DKT CZ3 HZ31 SING N N 110 
DKT CZ3 HZ32 SING N N 111 
DKT C10 OT   DOUB N N 112 
DKT C10 OXT  SING N N 113 
DKT OXT HXT  SING N N 114 
# 
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 
DKT SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(=O)C(NC(=O)OCc1ccccc1)CC2CCCCC2)CCCNC(=[N@H])N)CCC(=O)O)CC3CCCCC3 
DKT InChI            InChI                1.02b 
;InChI=1/C38H57N7O10/c39-37(40)41-20-10-17-27(33(49)42-28(18-19-31(46)47)34(50)44-30(36(52)53)22-25-13-6-2-7-14-25)43-35(51)32(48)29(21-24-11-4-1-5-12-24)45-38(54)55-23-26-15-8-3-9-16-26/h3,8-9,15-16,24-25,27-30H,1-2,4-7,10-14,17-23H2,(H,42,49)(H,43,51)(H,44,50)(H,45,54)(H,46,47)(H,52,53)(H4,39,40,41)/t27-,28-,29+,30-/m0/s1/f/h39,41-46,52H,40H2/b39-37-
;
DKT InChIKey         InChI                1.02b LKCWMWZIRUHWBW-PRGNYRODDI 
DKT SMILES_CANONICAL CACTVS               3.341 NC(=N)NCCC[C@H](NC(=O)C(=O)[C@@H](CC1CCCCC1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC3CCCCC3)C(O)=O 
DKT SMILES           CACTVS               3.341 NC(=N)NCCC[CH](NC(=O)C(=O)[CH](CC1CCCCC1)NC(=O)OCc2ccccc2)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CC3CCCCC3)C(O)=O 
DKT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)COC(=O)NC(CC2CCCCC2)C(=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)O 
DKT SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)COC(=O)NC(CC2CCCCC2)C(=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC3CCCCC3)C(=O)O 
# 
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 
DKT "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-[(3R)-3-{[(benzyloxy)carbonyl]amino}-4-cyclohexyl-2-oxobutanoyl]-L-arginyl-L-alpha-glutamyl-3-cyclohexyl-L-alanine                                                                             
DKT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S)-4-[[(2S)-5-carbamimidamido-2-[(4-cyclohexyl-2-oxo-3-phenylmethoxycarbonylamino-butanoyl)amino]pentanoyl]amino]-5-[[(2S)-3-cyclohexyl-1-hydroxy-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid" 
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