data_KT3
# 
_chem_comp.id                                    KT3 
_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-GLUTAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H40 F3 N7 O14" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-11-18 
_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                        803.694 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KT3 
_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        1RC1 
_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 
KT3 N2A  2N   N 0 1 N N N -19.041 73.910 37.580 -4.825  2.082  5.646  N2A  KT3 1  
KT3 CD1  1CD  C 0 1 N N N -19.176 72.787 38.263 -4.151  2.930  6.512  CD1  KT3 2  
KT3 OEB  1OE1 O 0 1 N N N -19.781 71.779 37.874 -3.561  3.954  6.179  OEB  KT3 3  
KT3 CG1  1CG  C 0 1 N N N -18.481 72.891 39.572 -4.252  2.456  7.952  CG1  KT3 4  
KT3 CB1  1CB  C 0 1 N N N -19.117 72.118 40.734 -3.042  2.835  8.808  CB1  KT3 5  
KT3 CA1  1CA  C 0 1 N N S -18.434 72.239 42.059 -1.718  2.288  8.267  CA1  KT3 6  
KT3 C1A  1C   C 0 1 N N N -19.351 71.932 43.321 -0.568  2.725  9.153  C1A  KT3 7  
KT3 O11  1OXT O 0 1 N N N -19.973 72.846 43.859 -0.022  3.896  8.731  O11  KT3 8  
KT3 O1A  1O   O 0 1 N N N -19.448 70.650 43.803 -0.187  2.138  10.157 O1A  KT3 9  
KT3 N1A  1N   N 0 1 N N N -17.320 71.217 42.008 -1.689  0.848  8.239  N1A  KT3 10 
KT3 C    C    C 0 1 N N N -15.955 71.465 41.941 -1.453  0.128  7.076  C    KT3 11 
KT3 O    O    O 0 1 N N N -15.465 72.577 41.973 -1.248  0.627  5.973  O    KT3 12 
KT3 C14  C14  C 0 1 Y N N -15.141 70.281 41.758 -1.481  -1.352 7.209  C14  KT3 13 
KT3 C15  C15  C 0 1 Y N N -15.757 69.053 41.171 -1.816  -2.113 6.108  C15  KT3 14 
KT3 C16  C16  C 0 1 Y N N -15.000 67.874 41.119 -1.842  -3.502 6.232  C16  KT3 15 
KT3 C13  C13  C 0 1 Y N N -13.722 70.269 42.264 -1.171  -1.917 8.428  C13  KT3 16 
KT3 C12  C12  C 0 1 Y N N -12.934 69.052 42.201 -1.197  -3.306 8.552  C12  KT3 17 
KT3 C11  C11  C 0 1 Y N N -13.616 67.805 41.598 -1.532  -4.099 7.454  C11  KT3 18 
KT3 C10  C10  C 0 1 N N S -13.049 66.331 41.184 -1.560  -5.584 7.587  C10  KT3 19 
KT3 C5   C5   C 0 1 N N N -11.745 65.968 40.331 -0.173  -6.239 7.942  C5   KT3 20 
KT3 C6   C6   C 0 1 N N N -12.214 65.996 38.865 0.909   -5.967 6.901  C6   KT3 21 
KT3 F2   F2   F 0 1 N N N -12.872 67.137 38.436 1.136   -4.643 6.763  F2   KT3 22 
KT3 F1   F1   F 0 1 N N N -13.192 65.092 38.966 0.535   -6.444 5.691  F1   KT3 23 
KT3 F3   F3   F 0 1 N N N -11.232 65.633 38.027 2.081   -6.558 7.215  F3   KT3 24 
KT3 OA2  OA2  O 0 1 N N N -10.910 65.213 40.666 -0.363  -7.659 8.015  OA2  KT3 25 
KT3 OA1  OA1  O 0 1 N N N -10.927 67.331 40.334 0.256   -5.763 9.216  OA1  KT3 26 
KT3 C1   C1   C 0 1 N N N -13.534 65.147 42.063 -2.665  -6.080 8.581  C1   KT3 27 
KT3 C2   C2   C 0 1 N N N -13.060 65.298 43.662 -4.077  -5.649 8.151  C2   KT3 28 
KT3 C3   C3   C 0 1 N N N -13.285 63.905 44.349 -5.161  -6.088 9.143  C3   KT3 29 
KT3 C4   C4   C 0 1 Y N N -14.061 64.306 45.561 -6.562  -5.750 8.697  C4   KT3 30 
KT3 C7   C7   C 0 1 Y N N -15.451 64.526 46.001 -7.313  -6.613 7.944  C7   KT3 31 
KT3 N8   N8   N 0 1 N N N -16.524 64.287 45.180 -6.758  -7.862 7.574  N8   KT3 32 
KT3 C9   C9   C 0 1 Y N N -13.179 64.604 46.541 -7.137  -4.553 9.032  C9   KT3 33 
KT3 O1   O1   O 0 1 N N N -11.795 64.421 46.693 -6.450  -3.635 9.783  O1   KT3 34 
KT3 N3   N3   N 0 1 Y N N -13.564 65.175 48.001 -8.386  -4.206 8.657  N3   KT3 35 
KT3 C8   C8   C 0 1 Y N N -14.895 65.335 48.238 -9.035  -5.128 7.921  C8   KT3 36 
KT3 N2   N2   N 0 1 N N N -15.348 65.909 49.358 -10.345 -4.799 7.510  N2   KT3 37 
KT3 N1   N1   N 0 1 Y N N -15.765 65.034 47.318 -8.567  -6.331 7.535  N1   KT3 38 
KT3 OEN  3OE2 O 0 1 N N N ?       ?      ?      -3.354  6.367  9.016  OEN  KT3 39 
KT3 OED  3OE1 O 0 1 N N N ?       ?      ?      -2.535  7.401  7.167  OED  KT3 40 
KT3 CD3  3CD  C 0 1 N N N ?       ?      ?      -3.471  6.897  7.774  CD3  KT3 41 
KT3 CG3  3CG  C 0 1 N N N ?       ?      ?      -4.876  6.810  7.233  CG3  KT3 42 
KT3 CB3  3CB  C 0 1 N N N ?       ?      ?      -5.020  7.315  5.794  CB3  KT3 43 
KT3 CA3  3CA  C 0 1 N N R ?       ?      ?      -6.411  7.161  5.157  CA3  KT3 44 
KT3 C3A  3C   C 0 1 N N N ?       ?      ?      -7.461  7.999  5.863  C3A  KT3 45 
KT3 O3   3O   O 0 1 N N N ?       ?      ?      -7.439  9.218  5.977  O3   KT3 46 
KT3 O12  3OXT O 0 1 N N N ?       ?      ?      -8.461  7.234  6.376  O12  KT3 47 
KT3 N3A  3N   N 0 1 N N N ?       ?      ?      -6.859  5.788  5.154  N3A  KT3 48 
KT3 OEC  2OE1 O 0 1 N N N ?       ?      ?      -5.964  5.201  3.094  OEC  KT3 49 
KT3 CD2  2CD  C 0 1 N N N ?       ?      ?      -6.594  4.916  4.109  CD2  KT3 50 
KT3 CG2  2CG  C 0 1 N N N ?       ?      ?      -7.155  3.530  4.380  CG2  KT3 51 
KT3 CB2  2CB  C 0 1 N N N ?       ?      ?      -6.350  2.404  3.726  CB2  KT3 52 
KT3 CA2  2CA  C 0 1 N N R ?       ?      ?      -4.905  2.322  4.223  CA2  KT3 53 
KT3 C2A  2C   C 0 1 N N N ?       ?      ?      -4.183  1.171  3.551  C2A  KT3 54 
KT3 O2   2O   O 0 1 N N N ?       ?      ?      -4.188  0.010  3.939  O2   KT3 55 
KT3 O13  2OXT O 0 1 N N N ?       ?      ?      -3.470  1.583  2.470  O13  KT3 56 
KT3 H2   2H   H 0 1 N N N -19.112 74.907 37.536 -5.281  1.258  6.027  H2   KT3 57 
KT3 HG11 1HG1 H 0 0 N N N -17.463 72.498 39.435 -4.413  1.372  7.967  HG11 KT3 58 
KT3 HG21 1HG2 H 0 0 N N N -18.530 73.953 39.855 -5.147  2.925  8.380  HG21 KT3 59 
KT3 HB11 1HB1 H 0 0 N N N -20.142 72.499 40.858 -3.204  2.453  9.825  HB11 KT3 60 
KT3 HB21 1HB2 H 0 0 N N N -19.049 71.055 40.459 -2.983  3.927  8.898  HB21 KT3 61 
KT3 HA1A 1HA  H 0 0 N N N -18.108 73.281 42.197 -1.525  2.614  7.240  HA1A KT3 62 
KT3 HXT1 1HXT H 0 0 N N N -20.472 72.502 44.591 0.706   4.243  9.291  HXT1 KT3 63 
KT3 H1   1H   H 0 1 N N N -17.597 70.256 42.024 -1.913  0.360  9.103  H1   KT3 64 
KT3 H15  H15  H 0 1 N N N -16.769 69.073 40.793 -2.060  -1.659 5.151  H15  KT3 65 
KT3 H16  H16  H 0 1 N N N -15.454 66.983 40.711 -2.105  -4.112 5.372  H16  KT3 66 
KT3 H13  H13  H 0 1 N N N -13.290 71.169 42.675 -0.909  -1.310 9.290  H13  KT3 67 
KT3 H12  H12  H 0 1 N N N -11.916 69.020 42.560 -0.954  -3.762 9.509  H12  KT3 68 
KT3 H10  H10  H 0 1 N N N -13.555 66.614 40.249 -1.847  -6.035 6.613  H10  KT3 69 
KT3 HA2  HA2  H 0 1 N N N -10.351 65.009 39.925 0.501   -8.084 7.883  HA2  KT3 70 
KT3 HA1  HA1  H 0 1 N N N -10.764 67.601 41.230 1.223   -5.852 9.262  HA1  KT3 71 
KT3 H11  1H1  H 0 1 N N N -14.633 65.114 42.027 -2.654  -7.175 8.651  H11  KT3 72 
KT3 H12A 2H1  H 0 0 N N N -13.083 64.226 41.665 -2.453  -5.704 9.588  H12A KT3 73 
KT3 H21  1H2  H 0 1 N N N -11.999 65.582 43.718 -4.121  -4.563 8.013  H21  KT3 74 
KT3 H22  2H2  H 0 1 N N N -13.645 66.080 44.168 -4.302  -6.101 7.177  H22  KT3 75 
KT3 H31  1H3  H 0 1 N N N -13.842 63.206 43.707 -4.961  -5.649 10.129 H31  KT3 76 
KT3 H32  2H3  H 0 1 N N N -12.357 63.357 44.570 -5.101  -7.174 9.284  H32  KT3 77 
KT3 HN81 1HN8 H 0 0 N N N -17.358 64.229 45.729 -7.373  -8.618 7.362  HN81 KT3 78 
KT3 HN82 2HN8 H 0 0 N N N -16.611 65.033 44.520 -5.770  -7.985 7.625  HN82 KT3 79 
KT3 HO1  HO1  H 0 1 N N N -11.385 64.380 45.837 -7.071  -3.010 10.183 HO1  KT3 80 
KT3 HN21 1HN2 H 0 0 N N N -15.461 65.213 50.067 -11.121 -5.206 7.989  HN21 KT3 81 
KT3 HN22 2HN2 H 0 0 N N N -14.693 66.598 49.668 -10.472 -4.243 6.690  HN22 KT3 82 
KT3 HE23 3HE2 H 0 0 N N N ?       ?      ?      -2.455  6.413  9.407  HE23 KT3 83 
KT3 HG13 3HG1 H 0 0 N N N ?       ?      ?      -5.544  7.351  7.912  HG13 KT3 84 
KT3 HG23 3HG2 H 0 0 N N N ?       ?      ?      -5.184  5.759  7.289  HG23 KT3 85 
KT3 HB13 3HB1 H 0 0 N N N ?       ?      ?      -4.718  8.369  5.738  HB13 KT3 86 
KT3 HB23 3HB2 H 0 0 N N N ?       ?      ?      -4.297  6.762  5.180  HB23 KT3 87 
KT3 HA3  3HA  H 0 1 N N N ?       ?      ?      -6.368  7.490  4.111  HA3  KT3 88 
KT3 HXT3 3HXT H 0 0 N N N ?       ?      ?      -9.167  7.727  6.846  HXT3 KT3 89 
KT3 H3   3H   H 0 1 N N N ?       ?      ?      -7.391  5.448  5.950  H3   KT3 90 
KT3 HG12 2HG1 H 0 0 N N N ?       ?      ?      -8.202  3.493  4.061  HG12 KT3 91 
KT3 HG22 2HG2 H 0 0 N N N ?       ?      ?      -7.140  3.387  5.467  HG22 KT3 92 
KT3 HB12 2HB1 H 0 0 N N N ?       ?      ?      -6.352  2.564  2.640  HB12 KT3 93 
KT3 HB22 2HB2 H 0 0 N N N ?       ?      ?      -6.857  1.445  3.894  HB22 KT3 94 
KT3 HA2A 2HA  H 0 0 N N N ?       ?      ?      -4.351  3.248  4.042  HA2A KT3 95 
KT3 HXT2 2HXT H 0 0 N N N ?       ?      ?      -2.954  0.883  2.017  HXT2 KT3 96 
# 
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 
KT3 N2A CD1  SING N N 1  
KT3 N2A CA2  SING N N 2  
KT3 N2A H2   SING N N 3  
KT3 CD1 OEB  DOUB N N 4  
KT3 CD1 CG1  SING N N 5  
KT3 CG1 CB1  SING N N 6  
KT3 CG1 HG11 SING N N 7  
KT3 CG1 HG21 SING N N 8  
KT3 CB1 CA1  SING N N 9  
KT3 CB1 HB11 SING N N 10 
KT3 CB1 HB21 SING N N 11 
KT3 CA1 C1A  SING N N 12 
KT3 CA1 N1A  SING N N 13 
KT3 CA1 HA1A SING N N 14 
KT3 C1A O11  SING N N 15 
KT3 C1A O1A  DOUB N N 16 
KT3 O11 HXT1 SING N N 17 
KT3 N1A C    SING N N 18 
KT3 N1A H1   SING N N 19 
KT3 C   O    DOUB N N 20 
KT3 C   C14  SING N N 21 
KT3 C14 C15  DOUB Y N 22 
KT3 C14 C13  SING Y N 23 
KT3 C15 C16  SING Y N 24 
KT3 C15 H15  SING N N 25 
KT3 C16 C11  DOUB Y N 26 
KT3 C16 H16  SING N N 27 
KT3 C13 C12  DOUB Y N 28 
KT3 C13 H13  SING N N 29 
KT3 C12 C11  SING Y N 30 
KT3 C12 H12  SING N N 31 
KT3 C11 C10  SING N N 32 
KT3 C10 C5   SING N N 33 
KT3 C10 C1   SING N N 34 
KT3 C10 H10  SING N N 35 
KT3 C5  C6   SING N N 36 
KT3 C5  OA2  SING N N 37 
KT3 C5  OA1  SING N N 38 
KT3 C6  F2   SING N N 39 
KT3 C6  F1   SING N N 40 
KT3 C6  F3   SING N N 41 
KT3 OA2 HA2  SING N N 42 
KT3 OA1 HA1  SING N N 43 
KT3 C1  C2   SING N N 44 
KT3 C1  H11  SING N N 45 
KT3 C1  H12A SING N N 46 
KT3 C2  C3   SING N N 47 
KT3 C2  H21  SING N N 48 
KT3 C2  H22  SING N N 49 
KT3 C3  C4   SING N N 50 
KT3 C3  H31  SING N N 51 
KT3 C3  H32  SING N N 52 
KT3 C4  C7   DOUB Y N 53 
KT3 C4  C9   SING Y N 54 
KT3 C7  N8   SING N N 55 
KT3 C7  N1   SING Y N 56 
KT3 N8  HN81 SING N N 57 
KT3 N8  HN82 SING N N 58 
KT3 C9  O1   SING N N 59 
KT3 C9  N3   DOUB Y N 60 
KT3 O1  HO1  SING N N 61 
KT3 N3  C8   SING Y N 62 
KT3 C8  N2   SING N N 63 
KT3 C8  N1   DOUB Y N 64 
KT3 N2  HN21 SING N N 65 
KT3 N2  HN22 SING N N 66 
KT3 OEN CD3  SING N N 67 
KT3 OEN HE23 SING N N 68 
KT3 OED CD3  DOUB N N 69 
KT3 CD3 CG3  SING N N 70 
KT3 CG3 CB3  SING N N 71 
KT3 CG3 HG13 SING N N 72 
KT3 CG3 HG23 SING N N 73 
KT3 CB3 CA3  SING N N 74 
KT3 CB3 HB13 SING N N 75 
KT3 CB3 HB23 SING N N 76 
KT3 CA3 C3A  SING N N 77 
KT3 CA3 N3A  SING N N 78 
KT3 CA3 HA3  SING N N 79 
KT3 C3A O3   DOUB N N 80 
KT3 C3A O12  SING N N 81 
KT3 O12 HXT3 SING N N 82 
KT3 N3A CD2  SING N N 83 
KT3 N3A H3   SING N N 84 
KT3 OEC CD2  DOUB N N 85 
KT3 CD2 CG2  SING N N 86 
KT3 CG2 CB2  SING N N 87 
KT3 CG2 HG12 SING N N 88 
KT3 CG2 HG22 SING N N 89 
KT3 CB2 CA2  SING N N 90 
KT3 CB2 HB12 SING N N 91 
KT3 CB2 HB22 SING N N 92 
KT3 CA2 C2A  SING N N 93 
KT3 CA2 HA2A SING N N 94 
KT3 C2A O2   DOUB N N 95 
KT3 C2A O13  SING N N 96 
KT3 O13 HXT2 SING N N 97 
# 
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 
KT3 SMILES           ACDLabs              10.04 O=C(O)C(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 
KT3 InChI            InChI                1.02b 
;InChI=1/C32H40F3N7O14/c33-32(34,35)31(55,56)17(3-1-2-16-24(36)41-30(37)42-26(16)48)14-4-6-15(7-5-14)25(47)40-20(29(53)54)9-12-22(44)38-18(27(49)50)8-11-21(43)39-19(28(51)52)10-13-23(45)46/h4-7,17-20,55-56H,1-3,8-13H2,(H,38,44)(H,39,43)(H,40,47)(H,45,46)(H,49,50)(H,51,52)(H,53,54)(H5,36,37,41,42,48)/t17-,18?,19?,20-/m0/s1/f/h38-40,45,48-49,51,53H,36-37H2
;
KT3 InChIKey         InChI                1.02b DJAOVLPLLJHHPY-ZMYDJHKTDM 
KT3 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)=O)C(O)=O)C(O)=O)C(O)=O)C(O)(O)C(F)(F)F)c(O)n1 
KT3 SMILES           CACTVS               3.341 Nc1nc(N)c(CCC[CH](c2ccc(cc2)C(=O)N[CH](CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)(O)C(F)(F)F)c(O)n1 
KT3 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)O)C(=O)O)C(=O)O)C(=O)O 
KT3 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)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 
KT3 "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-glutamylglutamic acid" 
KT3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"(2R)-2-[[(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]pentanedioic acid" 
# 
