data_KNI
# 
_chem_comp.id                                    KNI 
_chem_comp.name                                  (N-TERT-BUTYL-THIOPROLINE)-(5-ISOQUINOLYLOXYACETYL-METHYLTHIOALANINE)-ALLOPHENYLNORSTATINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H41 N5 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         KNI-272 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        667.839 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KNI 
_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        1HPX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
KNI C1   C1   C 0 1 Y N N 6.848  1.181  6.159  -0.733 1.492  9.914   C1   KNI 1  
KNI C2   C2   C 0 1 Y N N 6.303  2.017  7.116  -0.498 1.119  8.624   C2   KNI 2  
KNI C3   C3   C 0 1 Y N N 6.886  3.273  7.363  -1.000 -0.115 8.177   C3   KNI 3  
KNI C4   C4   C 0 1 Y N N 7.991  3.592  6.613  -1.738 -0.910 9.091   C4   KNI 4  
KNI C5   C5   C 0 1 Y N N 8.468  2.649  5.645  -1.924 -0.434 10.399  C5   KNI 5  
KNI C6   C6   C 0 1 Y N N 6.352  4.170  8.347  -0.807 -0.570 6.860   C6   KNI 6  
KNI C7   C7   C 0 1 Y N N 7.000  5.388  8.521  -1.326 -1.779 6.486   C7   KNI 7  
KNI C8   C8   C 0 1 Y N N 8.109  5.715  7.774  -2.044 -2.559 7.387   C8   KNI 8  
KNI C9   C9   C 0 1 Y N N 8.629  4.846  6.816  -2.254 -2.145 8.668   C9   KNI 9  
KNI C10  C10  C 0 1 N N N 5.140  4.375  10.352 -0.084 -0.549 4.742   C10  KNI 10 
KNI C11  C11  C 0 1 N N N 4.067  3.683  11.106 0.681  0.233  3.707   C11  KNI 11 
KNI C12  C12  C 0 1 N N N 1.944  1.001  10.835 3.057  0.113  1.517   C12  KNI 12 
KNI C13  C13  C 0 1 N N N 3.783  0.542  12.457 1.032  0.187  0.087   C13  KNI 13 
KNI C14  C14  C 0 1 N N S 5.350  0.082  14.274 1.036  0.474  -2.332  C14  KNI 14 
KNI C15  C15  C 0 1 N N S 4.705  -0.180 15.642 2.155  0.605  -3.368  C15  KNI 15 
KNI C16  C16  C 0 1 N N N 6.775  0.654  14.347 -0.087 1.455  -2.668  C16  KNI 16 
KNI C17  C17  C 0 1 N N N 5.339  -1.386 16.330 1.609  0.293  -4.738  C17  KNI 17 
KNI C18  C18  C 0 1 N N R 5.373  -3.819 16.506 0.530  -1.254 -6.295  C18  KNI 18 
KNI C19  C19  C 0 1 N N N 4.427  -4.993 16.258 -0.019 -2.698 -6.406  C19  KNI 19 
KNI C20  C20  C 0 1 N N N 3.544  -2.664 15.224 0.997  -1.966 -3.951  C20  KNI 20 
KNI C21  C21  C 0 1 N N N 6.653  -3.979 15.741 -0.583 -0.292 -6.619  C21  KNI 21 
KNI C22  C22  C 0 1 N N N 9.013  -4.639 15.892 -2.245 0.617  -8.151  C22  KNI 22 
KNI C23  C23  C 0 1 N N N 9.556  -3.249 15.542 -2.721 0.381  -9.586  C23  KNI 23 
KNI C24  C24  C 0 1 N N N 9.097  -5.567 14.678 -3.409 0.394  -7.184  C24  KNI 24 
KNI C25  C25  C 0 1 N N N 9.880  -5.183 17.021 -1.735 2.053  -8.014  C25  KNI 25 
KNI C26  C26  C 0 1 N N R 3.028  1.603  11.696 1.578  0.498  1.457   C26  KNI 26 
KNI C27  C27  C 0 1 N N N -0.158 2.056  12.160 5.431  -0.055 2.952   C27  KNI 27 
KNI C28  C28  C 0 1 Y N N 7.372  0.900  12.976 -1.189 1.326  -1.648  C28  KNI 28 
KNI C29  C29  C 0 1 Y N N 7.401  2.166  12.426 -1.166 2.102  -0.504  C29  KNI 29 
KNI C30  C30  C 0 1 Y N N 7.949  2.368  11.171 -2.177 1.984  0.431   C30  KNI 30 
KNI C31  C31  C 0 1 Y N N 8.465  1.319  10.446 -3.210 1.089  0.223   C31  KNI 31 
KNI C32  C32  C 0 1 Y N N 8.437  0.066  10.993 -3.232 0.313  -0.920  C32  KNI 32 
KNI C33  C33  C 0 1 Y N N 7.899  -0.146 12.245 -2.224 0.435  -1.858  C33  KNI 33 
KNI N1   N1   N 0 1 Y N N 7.907  1.459  5.427  -1.422 0.726  10.749  N1   KNI 34 
KNI N2   N2   N 0 1 N N N 3.955  2.384  10.893 0.834  -0.262 2.463   N2   KNI 35 
KNI N3   N3   N 0 1 N N N 4.496  0.982  13.492 1.566  0.776  -1.000  N3   KNI 36 
KNI N4   N4   N 0 1 N N N 4.742  -2.565 16.064 1.072  -0.916 -4.990  N4   KNI 37 
KNI N5   N5   N 0 1 N N N 7.637  -4.575 16.403 -1.162 -0.317 -7.836  N5   KNI 38 
KNI O1   O1   O 0 1 N N N 5.235  3.791  9.082  -0.108 0.180  5.971   O1   KNI 39 
KNI O2   O2   O 0 1 N N N 4.949  0.934  16.427 2.666  1.939  -3.350  O2   KNI 40 
KNI O3   O3   O 0 1 N N N 3.327  4.297  11.852 1.159  1.311  3.993   O3   KNI 41 
KNI O4   O4   O 0 1 N N N 6.324  -1.234 17.045 1.654  1.132  -5.613  O4   KNI 42 
KNI O5   O5   O 0 1 N N N 6.746  -3.574 14.588 -0.958 0.503  -5.785  O5   KNI 43 
KNI O6   O6   O 0 1 N N N 3.758  -0.629 12.111 0.113  -0.593 -0.035  O6   KNI 44 
KNI S1   S1   S 0 1 N N N 0.668  0.435  11.993 3.713  0.487  3.166   S1   KNI 45 
KNI S2   S2   S 0 1 N N N 3.263  -4.440 14.973 0.866  -3.488 -4.989  S2   KNI 46 
KNI H1   H1   H 0 1 N N N 6.383  0.216  6.001  -0.348 2.437  10.265  H1   KNI 47 
KNI H2   H2   H 0 1 N N N 5.462  1.763  7.709  0.064  1.758  7.960   H2   KNI 48 
KNI H5   H5   H 0 1 N N N 9.336  2.914  5.059  -2.478 -1.022 11.115  H5   KNI 49 
KNI H7   H7   H 0 1 N N N 6.644  6.089  9.258  -1.175 -2.133 5.477   H7   KNI 50 
KNI H8   H8   H 0 1 N N N 8.607  6.660  7.934  -2.443 -3.510 7.065   H8   KNI 51 
KNI H9   H9   H 0 1 N N N 9.509  5.125  6.251  -2.814 -2.763 9.353   H9   KNI 52 
KNI H101 1H10 H 0 0 N N N 4.908  5.440  10.280 -1.105 -0.709 4.395   H101 KNI 53 
KNI H102 2H10 H 0 0 N N N 6.065  4.272  10.920 0.400  -1.512 4.901   H102 KNI 54 
KNI H121 1H12 H 0 0 N N N 2.302  0.156  10.249 3.611  0.679  0.768   H121 KNI 55 
KNI H122 2H12 H 0 0 N N N 1.512  1.728  10.147 3.163  -0.953 1.317   H122 KNI 56 
KNI H14  H14  H 0 1 N N N 5.427  -0.878 13.760 0.646  -0.543 -2.345  H14  KNI 57 
KNI H15  H15  H 0 1 N N N 3.620  -0.263 15.574 2.956  -0.094 -3.128  H15  KNI 58 
KNI H161 1H16 H 0 0 N N N 7.437  -0.007 14.910 0.302  2.473  -2.655  H161 KNI 59 
KNI H162 2H16 H 0 0 N N N 6.759  1.590  14.911 -0.482 1.230  -3.659  H162 KNI 60 
KNI H18  H18  H 0 1 N N N 5.597  -3.754 17.573 1.321  -1.127 -7.035  H18  KNI 61 
KNI H191 1H19 H 0 0 N N N 3.861  -5.207 17.164 0.258  -3.159 -7.353  H191 KNI 62 
KNI H192 2H19 H 0 0 N N N 4.934  -5.915 15.968 -1.098 -2.719 -6.259  H192 KNI 63 
KNI H201 1H20 H 0 0 N N N 2.687  -2.203 15.712 1.902  -1.982 -3.344  H201 KNI 64 
KNI H202 2H20 H 0 0 N N N 3.705  -2.186 14.257 0.112  -1.839 -3.328  H202 KNI 65 
KNI H231 1H23 H 0 0 N N N 10.609 -3.299 15.265 -3.527 1.076  -9.820  H231 KNI 66 
KNI H232 2H23 H 0 0 N N N 9.470  -2.559 16.382 -1.892 0.539  -10.275 H232 KNI 67 
KNI H233 3H23 H 0 0 N N N 9.037  -2.794 14.699 -3.085 -0.641 -9.684  H233 KNI 68 
KNI H241 1H24 H 0 0 N N N 10.113 -5.614 14.289 -3.772 -0.628 -7.282  H241 KNI 69 
KNI H242 2H24 H 0 0 N N N 8.454  -5.241 13.864 -3.069 0.563  -6.162  H242 KNI 70 
KNI H243 3H24 H 0 0 N N N 8.795  -6.582 14.938 -4.214 1.090  -7.418  H243 KNI 71 
KNI H251 1H25 H 0 0 N N N 10.897 -5.385 16.679 -0.905 2.212  -8.703  H251 KNI 72 
KNI H252 2H25 H 0 0 N N N 9.487  -6.117 17.421 -2.540 2.749  -8.248  H252 KNI 73 
KNI H253 3H25 H 0 0 N N N 9.956  -4.474 17.846 -1.395 2.222  -6.992  H253 KNI 74 
KNI H26  H26  H 0 1 N N N 2.537  2.226  12.444 1.472  1.564  1.657   H26  KNI 75 
KNI H271 1H27 H 0 0 N N N -0.988 1.969  12.855 5.981  0.106  3.879   H271 KNI 76 
KNI H272 2H27 H 0 0 N N N -0.541 2.377  11.191 5.448  -1.115 2.699   H272 KNI 77 
KNI H273 3H27 H 0 0 N N N 0.538  2.811  12.523 5.896  0.517  2.149   H273 KNI 78 
KNI H29  H29  H 0 1 N N N 6.993  3.000  12.984 -0.359 2.802  -0.342  H29  KNI 79 
KNI H30  H30  H 0 1 N N N 7.975  3.365  10.758 -2.159 2.590  1.324   H30  KNI 80 
KNI H31  H31  H 0 1 N N N 8.887  1.478  9.463  -3.998 0.996  0.955   H31  KNI 81 
KNI H32  H32  H 0 1 N N N 8.849  -0.762 10.435 -4.039 -0.386 -1.081  H32  KNI 82 
KNI H33  H33  H 0 1 N N N 7.884  -1.138 12.675 -2.242 -0.171 -2.751  H33  KNI 83 
KNI HN2  HN2  H 0 1 N N N 4.542  1.915  10.237 0.451  -1.124 2.235   HN2  KNI 84 
KNI HN3  HN3  H 0 1 N N N 4.476  1.951  13.750 2.302  1.401  -0.901  HN3  KNI 85 
KNI HN5  HN5  H 0 1 N N N 7.441  -4.932 17.320 -0.861 -0.954 -8.503  HN5  KNI 86 
KNI HO2  HO2  H 0 1 N N N 5.877  0.783  16.664 1.927  2.524  -3.567  HO2  KNI 87 
# 
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 
KNI C1  C2   SING Y N 1  
KNI C1  N1   DOUB Y N 2  
KNI C1  H1   SING N N 3  
KNI C2  C3   DOUB Y N 4  
KNI C2  H2   SING N N 5  
KNI C3  C4   SING Y N 6  
KNI C3  C6   SING Y N 7  
KNI C4  C5   DOUB Y N 8  
KNI C4  C9   SING Y N 9  
KNI C5  N1   SING Y N 10 
KNI C5  H5   SING N N 11 
KNI C6  C7   DOUB Y N 12 
KNI C6  O1   SING N N 13 
KNI C7  C8   SING Y N 14 
KNI C7  H7   SING N N 15 
KNI C8  C9   DOUB Y N 16 
KNI C8  H8   SING N N 17 
KNI C9  H9   SING N N 18 
KNI C10 C11  SING N N 19 
KNI C10 O1   SING N N 20 
KNI C10 H101 SING N N 21 
KNI C10 H102 SING N N 22 
KNI C11 N2   SING N N 23 
KNI C11 O3   DOUB N N 24 
KNI C12 C26  SING N N 25 
KNI C12 S1   SING N N 26 
KNI C12 H121 SING N N 27 
KNI C12 H122 SING N N 28 
KNI C13 C26  SING N N 29 
KNI C13 N3   SING N N 30 
KNI C13 O6   DOUB N N 31 
KNI C14 C15  SING N N 32 
KNI C14 C16  SING N N 33 
KNI C14 N3   SING N N 34 
KNI C14 H14  SING N N 35 
KNI C15 C17  SING N N 36 
KNI C15 O2   SING N N 37 
KNI C15 H15  SING N N 38 
KNI C16 C28  SING N N 39 
KNI C16 H161 SING N N 40 
KNI C16 H162 SING N N 41 
KNI C17 N4   SING N N 42 
KNI C17 O4   DOUB N N 43 
KNI C18 C19  SING N N 44 
KNI C18 C21  SING N N 45 
KNI C18 N4   SING N N 46 
KNI C18 H18  SING N N 47 
KNI C19 S2   SING N N 48 
KNI C19 H191 SING N N 49 
KNI C19 H192 SING N N 50 
KNI C20 N4   SING N N 51 
KNI C20 S2   SING N N 52 
KNI C20 H201 SING N N 53 
KNI C20 H202 SING N N 54 
KNI C21 N5   SING N N 55 
KNI C21 O5   DOUB N N 56 
KNI C22 C23  SING N N 57 
KNI C22 C24  SING N N 58 
KNI C22 C25  SING N N 59 
KNI C22 N5   SING N N 60 
KNI C23 H231 SING N N 61 
KNI C23 H232 SING N N 62 
KNI C23 H233 SING N N 63 
KNI C24 H241 SING N N 64 
KNI C24 H242 SING N N 65 
KNI C24 H243 SING N N 66 
KNI C25 H251 SING N N 67 
KNI C25 H252 SING N N 68 
KNI C25 H253 SING N N 69 
KNI C26 N2   SING N N 70 
KNI C26 H26  SING N N 71 
KNI C27 S1   SING N N 72 
KNI C27 H271 SING N N 73 
KNI C27 H272 SING N N 74 
KNI C27 H273 SING N N 75 
KNI C28 C29  DOUB Y N 76 
KNI C28 C33  SING Y N 77 
KNI C29 C30  SING Y N 78 
KNI C29 H29  SING N N 79 
KNI C30 C31  DOUB Y N 80 
KNI C30 H30  SING N N 81 
KNI C31 C32  SING Y N 82 
KNI C31 H31  SING N N 83 
KNI C32 C33  DOUB Y N 84 
KNI C32 H32  SING N N 85 
KNI C33 H33  SING N N 86 
KNI N2  HN2  SING N N 87 
KNI N3  HN3  SING N N 88 
KNI N5  HN5  SING N N 89 
KNI O2  HO2  SING N N 90 
# 
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 
KNI SMILES           ACDLabs              10.04 O=C(N1CSCC1C(=O)NC(C)(C)C)C(O)C(NC(=O)C(NC(=O)COc3c2ccncc2ccc3)CSC)Cc4ccccc4 
KNI InChI            InChI                1.02b 
;InChI=1/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1/f/h35-37H
;
KNI InChIKey         InChI                1.02b NJBBLOIWMSYVCQ-UXWYTSNCDF 
KNI SMILES_CANONICAL CACTVS               3.341 CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N4CSC[C@H]4C(=O)NC(C)(C)C 
KNI SMILES           CACTVS               3.341 CSC[CH](NC(=O)COc1cccc2cnccc12)C(=O)N[CH](Cc3ccccc3)[CH](O)C(=O)N4CSC[CH]4C(=O)NC(C)(C)C 
KNI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CSC)NC(=O)COc3cccc4c3ccnc4)O 
KNI SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)NC(=O)C1CSCN1C(=O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC(=O)COc3cccc4c3ccnc4)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 
KNI "SYSTEMATIC NAME" ACDLabs              10.04 (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide                    
KNI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-(2-isoquinolin-5-yloxyethanoylamino)-3-methylsulfanyl-propanoyl]amino]-4-phenyl-butanoyl]-1,3-thiazolidine-4-carboxamide 
# 
