data_IN6
# 
_chem_comp.id                                    IN6 
_chem_comp.name                                  "N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]THIAZOL-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-LEUCINYL)HYDRAZIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H39 N5 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                        609.736 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IN6 
_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        1AYV 
_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 
IN6 C1     C1     C 0 1 Y N N -28.495 -9.523  55.701 -4.067 2.577  -9.649  C1     IN6 1  
IN6 C2     C2     C 0 1 Y N N -28.629 -9.334  57.084 -3.762 1.245  -9.861  C2     IN6 2  
IN6 C3     C3     C 0 1 Y N N -27.556 -9.627  57.939 -3.372 0.448  -8.801  C3     IN6 3  
IN6 C4     C4     C 0 1 Y N N -26.351 -10.105 57.430 -3.285 0.983  -7.529  C4     IN6 4  
IN6 C5     C5     C 0 1 Y N N -26.228 -10.288 56.052 -3.595 2.313  -7.316  C5     IN6 5  
IN6 C6     C6     C 0 1 Y N N -27.290 -10.001 55.185 -3.981 3.111  -8.377  C6     IN6 6  
IN6 C7     C7     C 0 1 N N N -25.200 -10.405 58.348 -2.860 0.114  -6.374  C7     IN6 7  
IN6 O8     O8     O 0 1 N N N -24.727 -11.765 58.361 -1.416 0.170  -6.233  O8     IN6 8  
IN6 C9     C9     C 0 1 N N N -24.031 -12.420 57.297 -0.807 -0.532 -5.259  C9     IN6 9  
IN6 O10    O10    O 0 1 N N N -24.330 -12.231 56.098 -1.466 -1.213 -4.499  O10    IN6 10 
IN6 C11    C11    C 0 1 N N S -22.266 -14.013 56.705 1.200  -1.284 -4.101  C11    IN6 11 
IN6 C12    C12    C 0 1 N N N -20.775 -13.625 56.802 1.946  -2.442 -4.766  C12    IN6 12 
IN6 C14    C14    C 0 1 N N N -20.177 -12.602 55.816 0.947  -3.339 -5.500  C14    IN6 13 
IN6 C15    C15    C 0 1 N N N -19.006 -11.829 56.472 1.704  -4.414 -6.282  C15    IN6 14 
IN6 C16    C16    C 0 1 N N N -21.222 -11.635 55.226 0.019  -4.007 -4.483  C16    IN6 15 
IN6 C17    C17    C 0 1 Y N N -22.498 -15.590 56.800 2.179  -0.423 -3.346  C17    IN6 16 
IN6 S18    S18    S 0 1 Y N N -23.784 -16.315 55.923 3.551  0.444  -3.956  S18    IN6 17 
IN6 N19    N19    N 0 1 Y N N -21.796 -16.549 57.498 2.208  -0.148 -2.068  N19    IN6 18 
IN6 C20    C20    C 0 1 Y N N -22.208 -17.872 57.393 3.161  0.646  -1.579  C20    IN6 19 
IN6 N24    N24    N 0 1 N N N -23.054 -13.250 57.681 0.533  -0.480 -5.128  N24    IN6 20 
IN6 C42    C42    C 0 1 Y N N -23.274 -17.877 56.551 4.090  1.138  -2.460  C42    IN6 21 
IN6 C21    C21    C 0 1 N N N -21.576 -19.104 58.242 3.217  0.978  -0.145  C21    IN6 22 
IN6 O22    O22    O 0 1 N N N -21.372 -18.386 59.169 4.099  1.702  0.276   O22    IN6 23 
IN6 "C1'"  "C1'"  C 0 1 Y N N -13.785 -23.508 54.959 -5.057 -1.792 9.354   "C1'"  IN6 24 
IN6 "C2'"  "C2'"  C 0 1 Y N N -14.232 -22.838 56.077 -3.822 -1.598 9.945   "C2'"  IN6 25 
IN6 "C3'"  "C3'"  C 0 1 Y N N -14.833 -23.544 57.118 -2.900 -0.753 9.357   "C3'"  IN6 26 
IN6 "C4'"  "C4'"  C 0 1 Y N N -14.998 -24.929 57.042 -3.212 -0.103 8.178   "C4'"  IN6 27 
IN6 "C5'"  "C5'"  C 0 1 Y N N -14.535 -25.604 55.908 -4.449 -0.292 7.590   "C5'"  IN6 28 
IN6 "C6'"  "C6'"  C 0 1 Y N N -13.935 -24.901 54.866 -5.369 -1.140 8.176   "C6'"  IN6 29 
IN6 "C7'"  "C7'"  C 0 1 N N N -15.723 -25.671 58.137 -2.206 0.818  7.536   "C7'"  IN6 30 
IN6 "O8'"  "O8'"  O 0 1 N N N -17.102 -25.930 57.709 -1.376 0.062  6.616   "O8'"  IN6 31 
IN6 "C9'"  "C9'"  C 0 1 N N N -17.910 -25.028 56.962 -0.401 0.682  5.924   "C9'"  IN6 32 
IN6 "OA'"  "'O10" O 0 1 N N N -17.690 -24.810 55.772 -0.216 1.874  6.070   "OA'"  IN6 33 
IN6 "CB'"  "'C11" C 0 1 N N S -19.822 -23.492 57.000 1.476  0.639  4.372   "CB'"  IN6 34 
IN6 "CC'"  "'C12" C 0 1 N N N -21.217 -24.118 56.838 2.805  0.156  4.956   "CC'"  IN6 35 
IN6 "CE'"  "'C14" C 0 1 N N N -21.919 -24.887 57.968 2.912  0.601  6.416   "CE'"  IN6 36 
IN6 "CF'"  "'C15" C 0 1 N N N -21.435 -26.307 58.121 4.167  -0.008 7.044   "CF'"  IN6 37 
IN6 "CG'"  "'C16" C 0 1 N N N -21.865 -24.153 59.287 3.000  2.127  6.479   "CG'"  IN6 38 
IN6 "CH'"  "'C17" C 0 1 N N N -19.867 -22.149 57.760 1.419  0.299  2.905   "CH'"  IN6 39 
IN6 "OI'"  "'O18" O 0 1 N N N -19.604 -22.125 58.962 0.540  -0.422 2.483   "OI'"  IN6 40 
IN6 "NJ'"  "'N19" N 0 1 N N N -20.182 -20.996 57.082 2.344  0.797  2.061   "NJ'"  IN6 41 
IN6 "NK'"  "'N20" N 0 1 N N N -20.198 -19.648 57.780 2.291  0.481  0.697   "NK'"  IN6 42 
IN6 "NO'"  "'N24" N 0 1 N N N -18.904 -24.443 57.633 0.369  -0.019 5.069   "NO'"  IN6 43 
IN6 H1     H1     H 0 1 N N N -29.334 -9.296  55.021 -4.371 3.200  -10.477 H1     IN6 44 
IN6 H2     H2     H 0 1 N N N -29.578 -8.955  57.499 -3.829 0.828  -10.855 H2     IN6 45 
IN6 H3     H3     H 0 1 N N N -27.661 -9.479  59.027 -3.134 -0.591 -8.967  H3     IN6 46 
IN6 H5     H5     H 0 1 N N N -25.276 -10.665 55.641 -3.528 2.731  -6.323  H5     IN6 47 
IN6 H6     H6     H 0 1 N N N -27.177 -10.151 54.098 -4.219 4.152  -8.211  H6     IN6 48 
IN6 H71    1H7    H 0 1 N N N -24.352 -9.715  58.125 -3.167 -0.914 -6.561  H71    IN6 49 
IN6 H72    2H7    H 0 1 N N N -25.454 -10.086 59.385 -3.329 0.472  -5.458  H72    IN6 50 
IN6 H11    H11    H 0 1 N N N -22.632 -13.733 55.689 0.456  -1.680 -3.410  H11    IN6 51 
IN6 H121   1H12   H 0 0 N N N -20.569 -13.275 57.840 2.670  -2.047 -5.478  H121   IN6 52 
IN6 H122   2H12   H 0 0 N N N -20.164 -14.557 56.755 2.466  -3.025 -4.005  H122   IN6 53 
IN6 H14    H14    H 0 1 N N N -19.784 -13.189 54.953 0.356  -2.736 -6.189  H14    IN6 54 
IN6 H151   1H15   H 0 0 N N N -18.573 -11.089 55.758 2.365  -3.938 -7.006  H151   IN6 55 
IN6 H152   2H15   H 0 0 N N N -19.313 -11.348 57.430 2.295  -5.017 -5.592  H152   IN6 56 
IN6 H153   3H15   H 0 0 N N N -18.228 -12.519 56.873 0.992  -5.053 -6.805  H153   IN6 57 
IN6 H161   1H16   H 0 0 N N N -20.789 -10.895 54.512 0.615  -4.538 -3.741  H161   IN6 58 
IN6 H162   2H16   H 0 0 N N N -22.058 -12.199 54.751 -0.584 -3.247 -3.988  H162   IN6 59 
IN6 H163   3H16   H 0 0 N N N -21.784 -11.118 56.038 -0.634 -4.712 -4.996  H163   IN6 60 
IN6 HN4    HN4    H 0 1 N N N -22.913 -13.299 58.690 1.055  0.089  -5.713  HN4    IN6 61 
IN6 H42    H42    H 0 1 N N N -23.639 -18.908 56.410 4.934  1.786  -2.272  H42    IN6 62 
IN6 "H1'"  "H1'"  H 0 1 N N N -13.311 -22.933 54.145 -5.778 -2.453 9.814   "H1'"  IN6 63 
IN6 "H2'"  "H2'"  H 0 1 N N N -14.109 -21.743 56.138 -3.578 -2.107 10.866  "H2'"  IN6 64 
IN6 "H3'"  "H3'"  H 0 1 N N N -15.182 -23.000 58.012 -1.935 -0.602 9.818   "H3'"  IN6 65 
IN6 "H5'"  "H5'"  H 0 1 N N N -14.643 -26.699 55.834 -4.693 0.216  6.669   "H5'"  IN6 66 
IN6 "H6'"  "H6'"  H 0 1 N N N -13.581 -25.443 53.973 -6.334 -1.292 7.714   "H6'"  IN6 67 
IN6 "H7'1" "1H7'" H 0 0 N N N -15.191 -26.602 58.441 -1.579 1.265  8.308   "H7'1" IN6 68 
IN6 "H7'2" "2H7'" H 0 0 N N N -15.675 -25.136 59.114 -2.729 1.604  6.992   "H7'2" IN6 69 
IN6 "H11'" "'H11" H 0 0 N N N -19.435 -23.260 55.980 1.394  1.718  4.498   "H11'" IN6 70 
IN6 H12A   AH12   H 0 0 N N N -21.909 -23.311 56.501 3.629  0.584  4.385   H12A   IN6 71 
IN6 H12B   BH12   H 0 0 N N N -21.182 -24.788 55.947 2.852  -0.930 4.902   H12B   IN6 72 
IN6 "H14'" "'H14" H 0 0 N N N -22.987 -24.945 57.653 2.032  0.264  6.963   "H14'" IN6 73 
IN6 H15A   AH15   H 0 0 N N N -21.944 -26.865 58.941 4.243  0.307  8.084   H15A   IN6 74 
IN6 H15B   BH15   H 0 0 N N N -21.520 -26.859 57.156 4.104  -1.096 6.999   H15B   IN6 75 
IN6 H15C   CH15   H 0 0 N N N -20.328 -26.334 58.253 5.048  0.327  6.496   H15C   IN6 76 
IN6 H16A   AH16   H 0 0 N N N -22.374 -24.711 60.107 3.822  2.470  5.850   H16A   IN6 77 
IN6 H16B   BH16   H 0 0 N N N -20.814 -23.902 59.564 2.065  2.560  6.125   H16B   IN6 78 
IN6 H16C   CH16   H 0 0 N N N -22.275 -23.120 59.189 3.177  2.438  7.509   H16C   IN6 79 
IN6 HN9    HN9    H 0 1 N N N -20.396 -21.135 56.094 3.048  1.374  2.398   HN9    IN6 80 
IN6 HN0    HN0    H 0 1 N N N -19.329 -19.135 57.930 1.588  -0.095 0.360   HN0    IN6 81 
IN6 HN2    HN2    H 0 1 N N N -18.961 -24.718 58.613 0.190  -0.960 4.916   HN2    IN6 82 
# 
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 
IN6 C1    C2     DOUB Y N 1  
IN6 C1    C6     SING Y N 2  
IN6 C1    H1     SING N N 3  
IN6 C2    C3     SING Y N 4  
IN6 C2    H2     SING N N 5  
IN6 C3    C4     DOUB Y N 6  
IN6 C3    H3     SING N N 7  
IN6 C4    C5     SING Y N 8  
IN6 C4    C7     SING N N 9  
IN6 C5    C6     DOUB Y N 10 
IN6 C5    H5     SING N N 11 
IN6 C6    H6     SING N N 12 
IN6 C7    O8     SING N N 13 
IN6 C7    H71    SING N N 14 
IN6 C7    H72    SING N N 15 
IN6 O8    C9     SING N N 16 
IN6 C9    O10    DOUB N N 17 
IN6 C9    N24    SING N N 18 
IN6 C11   C12    SING N N 19 
IN6 C11   C17    SING N N 20 
IN6 C11   N24    SING N N 21 
IN6 C11   H11    SING N N 22 
IN6 C12   C14    SING N N 23 
IN6 C12   H121   SING N N 24 
IN6 C12   H122   SING N N 25 
IN6 C14   C15    SING N N 26 
IN6 C14   C16    SING N N 27 
IN6 C14   H14    SING N N 28 
IN6 C15   H151   SING N N 29 
IN6 C15   H152   SING N N 30 
IN6 C15   H153   SING N N 31 
IN6 C16   H161   SING N N 32 
IN6 C16   H162   SING N N 33 
IN6 C16   H163   SING N N 34 
IN6 C17   S18    SING Y N 35 
IN6 C17   N19    DOUB Y N 36 
IN6 S18   C42    SING Y N 37 
IN6 N19   C20    SING Y N 38 
IN6 C20   C42    DOUB Y N 39 
IN6 C20   C21    SING N N 40 
IN6 N24   HN4    SING N N 41 
IN6 C42   H42    SING N N 42 
IN6 C21   O22    DOUB N N 43 
IN6 C21   "NK'"  SING N N 44 
IN6 "C1'" "C2'"  DOUB Y N 45 
IN6 "C1'" "C6'"  SING Y N 46 
IN6 "C1'" "H1'"  SING N N 47 
IN6 "C2'" "C3'"  SING Y N 48 
IN6 "C2'" "H2'"  SING N N 49 
IN6 "C3'" "C4'"  DOUB Y N 50 
IN6 "C3'" "H3'"  SING N N 51 
IN6 "C4'" "C5'"  SING Y N 52 
IN6 "C4'" "C7'"  SING N N 53 
IN6 "C5'" "C6'"  DOUB Y N 54 
IN6 "C5'" "H5'"  SING N N 55 
IN6 "C6'" "H6'"  SING N N 56 
IN6 "C7'" "O8'"  SING N N 57 
IN6 "C7'" "H7'1" SING N N 58 
IN6 "C7'" "H7'2" SING N N 59 
IN6 "O8'" "C9'"  SING N N 60 
IN6 "C9'" "OA'"  DOUB N N 61 
IN6 "C9'" "NO'"  SING N N 62 
IN6 "CB'" "CC'"  SING N N 63 
IN6 "CB'" "CH'"  SING N N 64 
IN6 "CB'" "NO'"  SING N N 65 
IN6 "CB'" "H11'" SING N N 66 
IN6 "CC'" "CE'"  SING N N 67 
IN6 "CC'" H12A   SING N N 68 
IN6 "CC'" H12B   SING N N 69 
IN6 "CE'" "CF'"  SING N N 70 
IN6 "CE'" "CG'"  SING N N 71 
IN6 "CE'" "H14'" SING N N 72 
IN6 "CF'" H15A   SING N N 73 
IN6 "CF'" H15B   SING N N 74 
IN6 "CF'" H15C   SING N N 75 
IN6 "CG'" H16A   SING N N 76 
IN6 "CG'" H16B   SING N N 77 
IN6 "CG'" H16C   SING N N 78 
IN6 "CH'" "OI'"  DOUB N N 79 
IN6 "CH'" "NJ'"  SING N N 80 
IN6 "NJ'" "NK'"  SING N N 81 
IN6 "NJ'" HN9    SING N N 82 
IN6 "NK'" HN0    SING N N 83 
IN6 "NO'" HN2    SING N N 84 
# 
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 
IN6 SMILES           ACDLabs              10.04 O=C(OCc1ccccc1)NC(c2nc(cs2)C(=O)NNC(=O)C(NC(=O)OCc3ccccc3)CC(C)C)CC(C)C 
IN6 InChI            InChI                1.02b 
InChI=1/C31H39N5O6S/c1-20(2)15-24(33-30(39)41-17-22-11-7-5-8-12-22)27(37)35-36-28(38)26-19-43-29(32-26)25(16-21(3)4)34-31(40)42-18-23-13-9-6-10-14-23/h5-14,19-21,24-25H,15-18H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t24-,25-/m0/s1/f/h33-36H 
IN6 InChIKey         InChI                1.02b FNMSKYFYFLZDOO-OPBHPZFNDC 
IN6 SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)OCc3ccccc3 
IN6 SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c2csc(n2)[CH](CC(C)C)NC(=O)OCc3ccccc3 
IN6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](c1nc(cs1)C(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)NC(=O)OCc3ccccc3 
IN6 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(c1nc(cs1)C(=O)NNC(=O)C(CC(C)C)NC(=O)OCc2ccccc2)NC(=O)OCc3ccccc3 
# 
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 
IN6 "SYSTEMATIC NAME" ACDLabs              10.04 "benzyl [(1S)-1-{[2-({2-[(1S)-1-{[(benzyloxy)carbonyl]amino}-3-methylbutyl]-1,3-thiazol-4-yl}carbonyl)hydrazino]carbonyl}-3-methylbutyl]carbamate (non-preferred name)" 
IN6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(1S)-3-methyl-1-[4-[[[(2S)-4-methyl-2-phenylmethoxycarbonylamino-pentanoyl]amino]carbamoyl]-1,3-thiazol-2-yl]butyl]carbamate"                          
# 
