data_KT5
# 
_chem_comp.id                                    KT5 
_chem_comp.name                                  "N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL}-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GLUTAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H54 F3 N9 O20" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-11-11 
_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                        1061.922 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KT5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1RBM 
_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 
KT5 N2A  2N   N 0 1 N N N -10.110 55.602 22.239 3.766  6.769  -15.176 N2A  KT5 1   
KT5 CD1  1CD  C 0 1 N N N -9.372  54.533 22.084 2.608  6.758  -15.939 CD1  KT5 2   
KT5 OEB  1OE1 O 0 1 N N N -9.713  53.363 22.291 1.820  5.818  -16.012 OEB  KT5 3   
KT5 CG1  1CG  C 0 1 N N N -8.028  54.934 21.649 2.404  8.076  -16.667 CG1  KT5 4   
KT5 CB1  1CB  C 0 1 N N N -7.140  53.791 21.188 1.137  8.113  -17.524 CB1  KT5 5   
KT5 CA1  1CA  C 0 1 N N S -5.814  54.251 20.697 0.955  9.429  -18.284 CA1  KT5 6   
KT5 C1A  1C   C 0 1 N N N -4.750  53.112 20.563 -0.304 9.379  -19.127 C1A  KT5 7   
KT5 O11  1OXT O 0 1 N N N -4.137  52.839 21.582 -0.056 8.923  -20.383 O11  KT5 8   
KT5 O1A  1O   O 0 1 N N N -4.557  52.455 19.383 -1.428 9.665  -18.734 O1A  KT5 9   
KT5 N1A  1N   N 0 1 N N N -6.053  54.874 19.348 0.813  10.559 -17.402 N1A  KT5 10  
KT5 C    C    C 0 1 N N N -5.926  56.241 19.123 1.176  11.847 -17.772 C    KT5 11  
KT5 O    O    O 0 1 N N N -5.482  57.038 19.942 1.646  12.155 -18.865 O    KT5 12  
KT5 C14  C14  C 0 1 Y N N -6.267  56.685 17.798 0.993  12.898 -16.739 C14  KT5 13  
KT5 C15  C15  C 0 1 Y N N -7.198  55.900 16.942 1.796  14.018 -16.778 C15  KT5 14  
KT5 C16  C16  C 0 1 Y N N -7.498  56.394 15.652 1.623  15.006 -15.808 C16  KT5 15  
KT5 C13  C13  C 0 1 Y N N -5.619  57.953 17.344 0.023  12.721 -15.773 C13  KT5 16  
KT5 C12  C12  C 0 1 Y N N -5.897  58.460 16.029 -0.150 13.708 -14.803 C12  KT5 17  
KT5 C11  C11  C 0 1 Y N N -6.870  57.634 15.155 0.650  14.851 -14.821 C11  KT5 18  
KT5 C10  C10  C 0 1 N N S -7.215  57.878 13.593 0.465  15.907 -13.784 C10  KT5 19  
KT5 C5   C5   C 0 1 N N N -8.264  58.953 13.053 1.714  16.145 -12.856 C5   KT5 20  
KT5 C6   C6   C 0 1 N N N -9.694  58.650 13.528 2.129  14.904 -12.070 C6   KT5 21  
KT5 F2   F2   F 0 1 N N N -9.934  58.389 14.850 2.453  13.885 -12.895 F2   KT5 22  
KT5 F1   F1   F 0 1 N N N -9.917  57.503 12.892 1.114  14.480 -11.281 F1   KT5 23  
KT5 F3   F3   F 0 1 N N N -10.510 59.624 13.183 3.186  15.138 -11.265 F3   KT5 24  
KT5 OA2  OA2  O 0 1 N N N -8.078  59.518 12.019 1.372  17.167 -11.911 OA2  KT5 25  
KT5 OA1  OA1  O 0 1 N N N -8.060  60.125 14.101 2.808  16.596 -13.652 OA1  KT5 26  
KT5 C1   C1   C 0 1 N N N -5.920  57.893 12.784 -0.029 17.266 -14.390 C1   KT5 27  
KT5 C2   C2   C 0 1 N N N -5.519  56.274 12.576 -1.373 17.128 -15.124 C2   KT5 28  
KT5 C3   C3   C 0 1 N N N -5.099  55.906 11.109 -1.840 18.442 -15.762 C3   KT5 29  
KT5 C4   C4   C 0 1 Y N N -3.850  55.168 11.451 -3.197 18.349 -16.413 C4   KT5 30  
KT5 C7   C7   C 0 1 Y N N -3.461  53.909 12.074 -4.353 18.611 -15.726 C7   KT5 31  
KT5 N8   N8   N 0 1 N N N -4.452  53.014 12.439 -4.271 18.983 -14.361 N8   KT5 32  
KT5 C9   C9   C 0 1 Y N N -2.764  55.913 11.127 -3.323 17.993 -17.729 C9   KT5 33  
KT5 O1   O1   O 0 1 N N N -2.562  57.161 10.524 -2.214 17.714 -18.485 O1   KT5 34  
KT5 N3   N3   N 0 1 Y N N -1.238  55.514 11.402 -4.514 17.896 -18.355 N3   KT5 35  
KT5 C8   C8   C 0 1 Y N N -1.025  54.317 12.017 -5.584 18.177 -17.587 C8   KT5 36  
KT5 N2   N2   N 0 1 N N N 0.227   53.916 12.369 -6.848 18.086 -18.209 N2   KT5 37  
KT5 N1   N1   N 0 1 Y N N -2.068  53.575 12.321 -5.577 18.534 -16.288 N1   KT5 38  
KT5 OEF  5OE1 O 0 1 N N N ?       ?      ?      3.767  -2.970 -10.076 OEF  KT5 39  
KT5 OEP  5OE2 O 0 1 N N N ?       ?      ?      5.206  -1.771 -11.361 OEP  KT5 40  
KT5 CD5  5CD  C 0 1 N N N ?       ?      ?      4.065  -1.928 -10.646 CD5  KT5 41  
KT5 CG5  5CG  C 0 1 N N N ?       ?      ?      3.204  -0.690 -10.642 CG5  KT5 42  
KT5 CB5  5CB  C 0 1 N N N ?       ?      ?      1.955  -0.806 -9.764  CB5  KT5 43  
KT5 CA5  5CA  C 0 1 N N R ?       ?      ?      1.090  0.460  -9.645  CA5  KT5 44  
KT5 C5A  5C   C 0 1 N N N ?       ?      ?      0.474  0.861  -10.973 C5A  KT5 45  
KT5 O5   5O   O 0 1 N N N ?       ?      ?      -0.289 0.173  -11.639 O5   KT5 46  
KT5 O12  5OXT O 0 1 N N N ?       ?      ?      0.870  2.101  -11.363 O12  KT5 47  
KT5 N5   5N   N 0 1 N N N ?       ?      ?      1.840  1.586  -9.140  N5   KT5 48  
KT5 OEE  4OE1 O 0 1 N N N ?       ?      ?      1.426  1.216  -6.886  OEE  KT5 49  
KT5 CD4  4CD  C 0 1 N N N ?       ?      ?      1.944  1.871  -7.786  CD4  KT5 50  
KT5 CG4  4CG  C 0 1 N N N ?       ?      ?      2.815  3.091  -7.536  CG4  KT5 51  
KT5 CB4  4CB  C 0 1 N N N ?       ?      ?      2.961  3.446  -6.055  CB4  KT5 52  
KT5 CA4  4CA  C 0 1 N N R ?       ?      ?      3.808  4.697  -5.810  CA4  KT5 53  
KT5 C4A  4C   C 0 1 N N N ?       ?      ?      3.885  4.997  -4.326  C4A  KT5 54  
KT5 O4   4O   O 0 1 N N N ?       ?      ?      3.067  5.652  -3.694  O4   KT5 55  
KT5 O13  4OXT O 0 1 N N N ?       ?      ?      5.014  4.490  -3.765  O13  KT5 56  
KT5 N4   4N   N 0 1 N N N ?       ?      ?      3.249  5.872  -6.438  N4   KT5 57  
KT5 OED  3OE1 O 0 1 N N N ?       ?      ?      5.245  7.026  -6.708  OED  KT5 58  
KT5 CD3  3CD  C 0 1 N N N ?       ?      ?      4.027  6.949  -6.838  CD3  KT5 59  
KT5 CG3  3CG  C 0 1 N N N ?       ?      ?      3.187  8.032  -7.495  CG3  KT5 60  
KT5 CB3  3CB  C 0 1 N N N ?       ?      ?      4.001  9.243  -7.955  CB3  KT5 61  
KT5 CA3  3CA  C 0 1 N N R ?       ?      ?      5.057  8.902  -9.010  CA3  KT5 62  
KT5 C3A  3C   C 0 1 N N N ?       ?      ?      5.801  10.153 -9.431  C3A  KT5 63  
KT5 O3   3O   O 0 1 N N N ?       ?      ?      5.441  10.928 -10.309 O3   KT5 64  
KT5 O14  3OXT O 0 1 N N N ?       ?      ?      6.967  10.303 -8.749  O14  KT5 65  
KT5 N3A  3N   N 0 1 N N N ?       ?      ?      4.476  8.346  -10.210 N3A  KT5 66  
KT5 OEC  2OE1 O 0 1 N N N ?       ?      ?      6.324  7.103  -10.869 OEC  KT5 67  
KT5 CD2  2CD  C 0 1 N N N ?       ?      ?      5.169  7.483  -11.047 CD2  KT5 68  
KT5 CG2  2CG  C 0 1 N N N ?       ?      ?      4.312  7.028  -12.216 CG2  KT5 69  
KT5 CB2  2CB  C 0 1 N N N ?       ?      ?      5.033  6.073  -13.169 CB2  KT5 70  
KT5 CA2  2CA  C 0 1 N N R ?       ?      ?      4.177  5.647  -14.365 CA2  KT5 71  
KT5 C2A  2C   C 0 1 N N N ?       ?      ?      4.967  4.725  -15.273 C2A  KT5 72  
KT5 O2   2O   O 0 1 N N N ?       ?      ?      5.714  5.088  -16.172 O2   KT5 73  
KT5 O15  2OXT O 0 1 N N N ?       ?      ?      4.714  3.416  -15.010 O15  KT5 74  
KT5 H2   2H   H 0 1 N N N -10.486 56.494 22.489 4.349  7.601  -15.188 H2   KT5 75  
KT5 HG11 1HG1 H 0 0 N N N -8.143  55.630 20.805 3.289  8.297  -17.274 HG11 KT5 76  
KT5 HG21 1HG2 H 0 0 N N N -7.535  55.379 22.526 2.332  8.856  -15.899 HG21 KT5 77  
KT5 HB11 1HB1 H 0 0 N N N -6.978  53.113 22.039 0.271  7.950  -16.868 HB11 KT5 78  
KT5 HB21 1HB2 H 0 0 N N N -7.649  53.291 20.351 1.147  7.273  -18.231 HB21 KT5 79  
KT5 HA1A 1HA  H 0 0 N N N -5.396  54.954 21.432 1.810  9.655  -18.929 HA1A KT5 80  
KT5 HXT1 1HXT H 0 0 N N N -3.535  52.125 21.408 -0.844 8.838  -20.960 HXT1 KT5 81  
KT5 H1   1H   H 0 1 N N N -6.313  54.283 18.584 0.490  10.373 -16.456 H1   KT5 82  
KT5 H15  H15  H 0 1 N N N -7.633  54.977 17.297 2.558  14.149 -17.542 H15  KT5 83  
KT5 H16  H16  H 0 1 N N N -8.194  55.859 15.023 2.251  15.893 -15.829 H16  KT5 84  
KT5 H13  H13  H 0 1 N N N -4.946  58.485 18.000 -0.605 11.834 -15.749 H13  KT5 85  
KT5 H12  H12  H 0 1 N N N -5.448  59.374 15.668 -0.911 13.579 -14.038 H12  KT5 86  
KT5 H10  H10  H 0 1 N N N -7.873  57.011 13.435 -0.350 15.605 -13.092 H10  KT5 87  
KT5 HA2  HA2  H 0 1 N N N -8.029  60.454 12.174 1.965  17.080 -11.146 HA2  KT5 88  
KT5 HA1  HA1  H 0 1 N N N -8.019  59.763 14.978 3.631  16.384 -13.181 HA1  KT5 89  
KT5 H11  1H1  H 0 1 N N N -6.067  58.390 11.814 -0.152 18.015 -13.598 H11  KT5 90  
KT5 H12A 2H1  H 0 0 N N N -5.122  58.452 13.295 0.730  17.663 -15.074 H12A KT5 91  
KT5 H21  1H2  H 0 1 N N N -4.672  56.045 13.240 -1.312 16.346 -15.889 H21  KT5 92  
KT5 H22  2H2  H 0 1 N N N -6.419  55.687 12.810 -2.136 16.807 -14.404 H22  KT5 93  
KT5 H31  1H3  H 0 1 N N N -5.842  55.296 10.575 -1.093 18.787 -16.488 H31  KT5 94  
KT5 H32  2H3  H 0 1 N N N -4.990  56.747 10.409 -1.885 19.220 -14.989 H32  KT5 95  
KT5 HN81 1HN8 H 0 0 N N N -4.365  52.798 13.412 -5.015 19.511 -13.961 HN81 KT5 96  
KT5 HN82 2HN8 H 0 0 N N N -5.349  53.422 12.267 -3.432 18.789 -13.859 HN82 KT5 97  
KT5 HO1  HO1  H 0 1 N N N -2.516  57.833 11.194 -2.432 17.785 -19.425 HO1  KT5 98  
KT5 HN21 1HN2 H 0 0 N N N 0.789   53.818 11.548 -7.317 18.925 -18.483 HN21 KT5 99  
KT5 HN22 2HN2 H 0 0 N N N 0.638   54.598 12.974 -7.293 17.194 -18.278 HN22 KT5 100 
KT5 HE25 5HE2 H 0 0 N N N ?       ?      ?      5.789  -2.559 -11.395 HE25 KT5 101 
KT5 HG15 5HG1 H 0 0 N N N ?       ?      ?      2.942  -0.447 -11.677 HG15 KT5 102 
KT5 HG25 5HG2 H 0 0 N N N ?       ?      ?      3.829  0.141  -10.291 HG25 KT5 103 
KT5 HB15 5HB1 H 0 0 N N N ?       ?      ?      1.327  -1.633 -10.118 HB15 KT5 104 
KT5 HB25 5HB2 H 0 0 N N N ?       ?      ?      2.288  -1.091 -8.758  HB25 KT5 105 
KT5 HA5  5HA  H 0 1 N N N ?       ?      ?      0.271  0.273  -8.939  HA5  KT5 106 
KT5 HXT5 5HXT H 0 0 N N N ?       ?      ?      0.501  2.409  -12.219 HXT5 KT5 107 
KT5 H5   5H   H 0 1 N N N ?       ?      ?      2.310  2.195  -9.803  H5   KT5 108 
KT5 HG14 4HG1 H 0 0 N N N ?       ?      ?      2.419  3.942  -8.101  HG14 KT5 109 
KT5 HG24 4HG2 H 0 0 N N N ?       ?      ?      3.808  2.862  -7.943  HG24 KT5 110 
KT5 HB14 4HB1 H 0 0 N N N ?       ?      ?      3.418  2.591  -5.538  HB14 KT5 111 
KT5 HB24 4HB2 H 0 0 N N N ?       ?      ?      1.967  3.577  -5.608  HB24 KT5 112 
KT5 HA4  4HA  H 0 1 N N N ?       ?      ?      4.822  4.595  -6.209  HA4  KT5 113 
KT5 HXT4 4HXT H 0 0 N N N ?       ?      ?      5.132  4.686  -2.811  HXT4 KT5 114 
KT5 H4   4H   H 0 1 N N N ?       ?      ?      2.246  5.911  -6.593  H4   KT5 115 
KT5 HG13 3HG1 H 0 0 N N N ?       ?      ?      2.389  8.339  -6.811  HG13 KT5 116 
KT5 HG23 3HG2 H 0 0 N N N ?       ?      ?      2.709  7.576  -8.371  HG23 KT5 117 
KT5 HB13 3HB1 H 0 0 N N N ?       ?      ?      4.493  9.682  -7.077  HB13 KT5 118 
KT5 HB23 3HB2 H 0 0 N N N ?       ?      ?      3.324  10.015 -8.343  HB23 KT5 119 
KT5 HA3  3HA  H 0 1 N N N ?       ?      ?      5.776  8.160  -8.650  HA3  KT5 120 
KT5 HXT3 3HXT H 0 0 N N N ?       ?      ?      7.506  11.081 -9.008  HXT3 KT5 121 
KT5 H3   3H   H 0 1 N N N ?       ?      ?      3.522  8.596  -10.451 H3   KT5 122 
KT5 HG12 2HG1 H 0 0 N N N ?       ?      ?      3.938  7.905  -12.756 HG12 KT5 123 
KT5 HG22 2HG2 H 0 0 N N N ?       ?      ?      3.442  6.511  -11.791 HG22 KT5 124 
KT5 HB12 2HB1 H 0 0 N N N ?       ?      ?      5.335  5.182  -12.603 HB12 KT5 125 
KT5 HB22 2HB2 H 0 0 N N N ?       ?      ?      5.961  6.539  -13.524 HB22 KT5 126 
KT5 HA2A 2HA  H 0 0 N N N ?       ?      ?      3.255  5.144  -14.056 HA2A KT5 127 
KT5 HXT2 2HXT H 0 0 N N N ?       ?      ?      5.173  2.775  -15.594 HXT2 KT5 128 
# 
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 
KT5 N2A CD1  SING N N 1   
KT5 N2A CA2  SING N N 2   
KT5 N2A H2   SING N N 3   
KT5 CD1 OEB  DOUB N N 4   
KT5 CD1 CG1  SING N N 5   
KT5 CG1 CB1  SING N N 6   
KT5 CG1 HG11 SING N N 7   
KT5 CG1 HG21 SING N N 8   
KT5 CB1 CA1  SING N N 9   
KT5 CB1 HB11 SING N N 10  
KT5 CB1 HB21 SING N N 11  
KT5 CA1 C1A  SING N N 12  
KT5 CA1 N1A  SING N N 13  
KT5 CA1 HA1A SING N N 14  
KT5 C1A O11  SING N N 15  
KT5 C1A O1A  DOUB N N 16  
KT5 O11 HXT1 SING N N 17  
KT5 N1A C    SING N N 18  
KT5 N1A H1   SING N N 19  
KT5 C   O    DOUB N N 20  
KT5 C   C14  SING N N 21  
KT5 C14 C15  DOUB Y N 22  
KT5 C14 C13  SING Y N 23  
KT5 C15 C16  SING Y N 24  
KT5 C15 H15  SING N N 25  
KT5 C16 C11  DOUB Y N 26  
KT5 C16 H16  SING N N 27  
KT5 C13 C12  DOUB Y N 28  
KT5 C13 H13  SING N N 29  
KT5 C12 C11  SING Y N 30  
KT5 C12 H12  SING N N 31  
KT5 C11 C10  SING N N 32  
KT5 C10 C5   SING N N 33  
KT5 C10 C1   SING N N 34  
KT5 C10 H10  SING N N 35  
KT5 C5  C6   SING N N 36  
KT5 C5  OA2  SING N N 37  
KT5 C5  OA1  SING N N 38  
KT5 C6  F2   SING N N 39  
KT5 C6  F1   SING N N 40  
KT5 C6  F3   SING N N 41  
KT5 OA2 HA2  SING N N 42  
KT5 OA1 HA1  SING N N 43  
KT5 C1  C2   SING N N 44  
KT5 C1  H11  SING N N 45  
KT5 C1  H12A SING N N 46  
KT5 C2  C3   SING N N 47  
KT5 C2  H21  SING N N 48  
KT5 C2  H22  SING N N 49  
KT5 C3  C4   SING N N 50  
KT5 C3  H31  SING N N 51  
KT5 C3  H32  SING N N 52  
KT5 C4  C7   DOUB Y N 53  
KT5 C4  C9   SING Y N 54  
KT5 C7  N8   SING N N 55  
KT5 C7  N1   SING Y N 56  
KT5 N8  HN81 SING N N 57  
KT5 N8  HN82 SING N N 58  
KT5 C9  O1   SING N N 59  
KT5 C9  N3   DOUB Y N 60  
KT5 O1  HO1  SING N N 61  
KT5 N3  C8   SING Y N 62  
KT5 C8  N2   SING N N 63  
KT5 C8  N1   DOUB Y N 64  
KT5 N2  HN21 SING N N 65  
KT5 N2  HN22 SING N N 66  
KT5 OEF CD5  DOUB N N 67  
KT5 OEP CD5  SING N N 68  
KT5 OEP HE25 SING N N 69  
KT5 CD5 CG5  SING N N 70  
KT5 CG5 CB5  SING N N 71  
KT5 CG5 HG15 SING N N 72  
KT5 CG5 HG25 SING N N 73  
KT5 CB5 CA5  SING N N 74  
KT5 CB5 HB15 SING N N 75  
KT5 CB5 HB25 SING N N 76  
KT5 CA5 C5A  SING N N 77  
KT5 CA5 N5   SING N N 78  
KT5 CA5 HA5  SING N N 79  
KT5 C5A O5   DOUB N N 80  
KT5 C5A O12  SING N N 81  
KT5 O12 HXT5 SING N N 82  
KT5 N5  CD4  SING N N 83  
KT5 N5  H5   SING N N 84  
KT5 OEE CD4  DOUB N N 85  
KT5 CD4 CG4  SING N N 86  
KT5 CG4 CB4  SING N N 87  
KT5 CG4 HG14 SING N N 88  
KT5 CG4 HG24 SING N N 89  
KT5 CB4 CA4  SING N N 90  
KT5 CB4 HB14 SING N N 91  
KT5 CB4 HB24 SING N N 92  
KT5 CA4 C4A  SING N N 93  
KT5 CA4 N4   SING N N 94  
KT5 CA4 HA4  SING N N 95  
KT5 C4A O4   DOUB N N 96  
KT5 C4A O13  SING N N 97  
KT5 O13 HXT4 SING N N 98  
KT5 N4  CD3  SING N N 99  
KT5 N4  H4   SING N N 100 
KT5 OED CD3  DOUB N N 101 
KT5 CD3 CG3  SING N N 102 
KT5 CG3 CB3  SING N N 103 
KT5 CG3 HG13 SING N N 104 
KT5 CG3 HG23 SING N N 105 
KT5 CB3 CA3  SING N N 106 
KT5 CB3 HB13 SING N N 107 
KT5 CB3 HB23 SING N N 108 
KT5 CA3 C3A  SING N N 109 
KT5 CA3 N3A  SING N N 110 
KT5 CA3 HA3  SING N N 111 
KT5 C3A O3   DOUB N N 112 
KT5 C3A O14  SING N N 113 
KT5 O14 HXT3 SING N N 114 
KT5 N3A CD2  SING N N 115 
KT5 N3A H3   SING N N 116 
KT5 OEC CD2  DOUB N N 117 
KT5 CD2 CG2  SING N N 118 
KT5 CG2 CB2  SING N N 119 
KT5 CG2 HG12 SING N N 120 
KT5 CG2 HG22 SING N N 121 
KT5 CB2 CA2  SING N N 122 
KT5 CB2 HB12 SING N N 123 
KT5 CB2 HB22 SING N N 124 
KT5 CA2 C2A  SING N N 125 
KT5 CA2 HA2A SING N N 126 
KT5 C2A O2   DOUB N N 127 
KT5 C2A O15  SING N N 128 
KT5 O15 HXT2 SING N N 129 
# 
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 
KT5 SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)C(C(O)(O)C(F)(F)F)CCCc2c(O)nc(nc2N)N)CCC(=O)O 
KT5 InChI            InChI                1.02b 
;InChI=1/C42H54F3N9O20/c43-42(44,45)41(73,74)21(3-1-2-20-32(46)53-40(47)54-34(20)62)18-4-6-19(7-5-18)33(61)52-26(39(71)72)11-16-30(58)50-24(37(67)68)9-14-28(56)48-22(35(63)64)8-13-27(55)49-23(36(65)66)10-15-29(57)51-25(38(69)70)12-17-31(59)60/h4-7,21-26,73-74H,1-3,8-17H2,(H,48,56)(H,49,55)(H,50,58)(H,51,57)(H,52,61)(H,59,60)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H5,46,47,53,54,62)/t21-,22?,23?,24?,25?,26-/m0/s1/f/h48-52,59,62-63,65,67,69,71H,46-47H2
;
KT5 InChIKey         InChI                1.02b IWEGOVKIJZGOSL-CQBUKMLEDA 
KT5 SMILES_CANONICAL CACTVS               3.341 Nc1nc(N)c(CCC[C@@H](c2ccc(cc2)C(=O)N[C@@H](CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)(O)C(F)(F)F)c(O)n1 
KT5 SMILES           CACTVS               3.341 Nc1nc(N)c(CCC[CH](c2ccc(cc2)C(=O)N[CH](CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)(O)C(F)(F)F)c(O)n1 
KT5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1[C@H](CCCc2c(nc(nc2O)N)N)C(C(F)(F)F)(O)O)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O 
KT5 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(CCCc2c(nc(nc2O)N)N)C(C(F)(F)F)(O)O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)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 
KT5 "SYSTEMATIC NAME" ACDLabs              10.04 "N-({4-[(1S)-4-(2,4-diamino-6-hydroxypyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-gamma-glutamyl-gamma-glutamyl-gamma-glutamyl-gamma-glutamylglutamic acid" 
KT5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2R)-2-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4S)-4-[[4-[(3S)-6-(2,4-diamino-6-hydroxy-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxy-hexan-3-yl]phenyl]carbonylamino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]pentanedioic acid
;
# 
