data_IN3
# 
_chem_comp.id                                    IN3 
_chem_comp.name                                  "1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY BENZOYL)CARBOHYDRAZIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H33 N5 O6" 
_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                        547.602 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IN3 
_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        1AYW 
_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 
IN3 C1     C1     C 0 1 Y N N 0.298  37.592 63.553 -2.100 -0.496 -11.978 C1     IN3 1  
IN3 C2     C2     C 0 1 Y N N 0.619  38.538 64.529 -1.606 -1.605 -11.318 C2     IN3 2  
IN3 C3     C3     C 0 1 Y N N 1.896  39.089 64.571 -1.472 -1.588 -9.942  C3     IN3 3  
IN3 C4     C4     C 0 1 Y N N 2.868  38.712 63.643 -1.830 -0.461 -9.227  C4     IN3 4  
IN3 C5     C5     C 0 1 Y N N 2.535  37.767 62.670 -2.328 0.646  -9.887  C5     IN3 5  
IN3 C6     C6     C 0 1 Y N N 1.259  37.204 62.619 -2.459 0.631  -11.263 C6     IN3 6  
IN3 C7     C7     C 0 1 N N N 4.248  39.326 63.677 -1.683 -0.441 -7.727  C7     IN3 7  
IN3 O8     O8     O 0 1 N N N 5.218  38.918 64.648 -0.384 0.043  -7.382  O8     IN3 8  
IN3 C9     C9     C 0 1 Y N N 6.425  38.237 64.313 -0.311 0.038  -6.025  C9     IN3 9  
IN3 C10    C10    C 0 1 Y N N 7.097  38.254 63.092 -1.395 -0.392 -5.273  C10    IN3 10 
IN3 C11    C11    C 0 1 Y N N 8.138  36.754 65.204 0.916  0.455  -4.000  C11    IN3 11 
IN3 C12    C12    C 0 1 Y N N 8.799  36.771 63.979 -0.179 0.020  -3.252  C12    IN3 12 
IN3 C14    C14    C 0 1 Y N N 8.285  37.522 62.919 -1.326 -0.400 -3.892  C14    IN3 13 
IN3 C17    C17    C 0 1 N N N 8.517  36.130 66.482 2.148  0.907  -3.317  C17    IN3 14 
IN3 O18    O18    O 0 1 N N N 8.521  34.921 66.741 3.070  1.361  -3.965  O18    IN3 15 
IN3 N19    N19    N 0 1 N N N 8.834  37.228 67.268 2.247  0.814  -1.976  N19    IN3 16 
IN3 N20    N20    N 0 1 N N N 9.263  37.227 68.651 3.450  1.146  -1.339  N20    IN3 17 
IN3 C24    C24    C 0 1 Y N N 6.959  37.483 65.346 0.843  0.468  -5.393  C24    IN3 18 
IN3 C21    C21    C 0 1 N N N 9.009  38.584 69.265 3.590  0.941  -0.014  C21    IN3 19 
IN3 O22    O22    O 0 1 N N N 8.329  39.306 68.502 4.626  1.249  0.542   O22    IN3 20 
IN3 "C1'"  "C1'"  C 0 1 Y N N 18.910 32.712 74.324 -5.933 -0.129 7.993   "C1'"  IN3 21 
IN3 "C2'"  "C2'"  C 0 1 Y N N 18.536 33.731 75.199 -4.875 -0.568 8.766   "C2'"  IN3 22 
IN3 "C3'"  "C3'"  C 0 1 Y N N 17.960 34.905 74.695 -3.584 -0.184 8.454   "C3'"  IN3 23 
IN3 "C4'"  "C4'"  C 0 1 Y N N 17.756 35.076 73.322 -3.352 0.638  7.368   "C4'"  IN3 24 
IN3 "C5'"  "C5'"  C 0 1 Y N N 18.135 34.049 72.453 -4.410 1.082  6.598   "C5'"  IN3 25 
IN3 "C6'"  "C6'"  C 0 1 Y N N 18.711 32.872 72.941 -5.700 0.694  6.908   "C6'"  IN3 26 
IN3 "C7'"  "C7'"  C 0 1 N N N 17.140 36.352 72.788 -1.945 1.057  7.028   "C7'"  IN3 27 
IN3 "O8'"  "O8'"  O 0 1 N N N 15.884 36.330 72.100 -1.360 0.093  6.113   "O8'"  IN3 28 
IN3 "C9'"  "C9'"  C 0 1 N N N 14.862 37.222 72.492 -0.101 0.263  5.669   "C9'"  IN3 29 
IN3 "OA'"  "'O10" O 0 1 N N N 15.131 38.219 73.176 0.546  1.224  6.034   "OA'"  IN3 30 
IN3 "CB'"  "'C11" C 0 1 N N S 12.409 37.683 72.386 1.786  -0.410 4.284   "CB'"  IN3 31 
IN3 "CC'"  "'C12" C 0 1 N N N 12.450 38.274 73.797 2.705  -1.551 4.724   "CC'"  IN3 32 
IN3 "CE'"  "'C14" C 0 1 N N N 12.359 37.338 75.000 2.840  -1.538 6.248   "CE'"  IN3 33 
IN3 "CF'"  "'C15" C 0 1 N N N 12.165 35.896 74.557 3.650  -2.755 6.699   "CF'"  IN3 34 
IN3 "CG'"  "'C16" C 0 1 N N N 13.613 37.485 75.834 3.555  -0.258 6.686   "CG'"  IN3 35 
IN3 "CH'"  "'C17" C 0 1 N N N 11.977 38.781 71.411 1.725  -0.367 2.778   "CH'"  IN3 36 
IN3 "OI'"  "'O18" O 0 1 N N N 12.496 39.899 71.426 0.806  -0.900 2.193   "OI'"  IN3 37 
IN3 "NJ'"  "'N19" N 0 1 N N N 10.993 38.405 70.599 2.692  0.262  2.083   "NJ'"  IN3 38 
IN3 "NK'"  "'N20" N 0 1 N N N 10.345 39.214 69.575 2.580  0.397  0.693   "NK'"  IN3 39 
IN3 "NO'"  "'N24" N 0 1 N N N 13.625 36.904 72.082 0.441  -0.632 4.821   "NO'"  IN3 40 
IN3 H1     H1     H 0 1 N N N -0.712 37.152 63.519 -2.204 -0.509 -13.053 H1     IN3 41 
IN3 H2     H2     H 0 1 N N N -0.137 38.850 65.268 -1.326 -2.486 -11.877 H2     IN3 42 
IN3 H3     H3     H 0 1 N N N 2.140  39.832 65.348 -1.086 -2.455 -9.426  H3     IN3 43 
IN3 H5     H5     H 0 1 N N N 3.292  37.460 61.929 -2.608 1.527  -9.328  H5     IN3 44 
IN3 H6     H6     H 0 1 N N N 1.011  36.457 61.845 -2.844 1.498  -11.779 H6     IN3 45 
IN3 H71    1H7    H 0 1 N N N 4.702  39.209 62.665 -1.809 -1.451 -7.337  H71    IN3 46 
IN3 H72    2H7    H 0 1 N N N 4.131  40.432 63.749 -2.442 0.211  -7.296  H72    IN3 47 
IN3 H10    H10    H 0 1 N N N 6.686  38.849 62.259 -2.296 -0.723 -5.769  H10    IN3 48 
IN3 H12    H12    H 0 1 N N N 9.727  36.190 63.848 -0.128 0.012  -2.173  H12    IN3 49 
IN3 H14    H14    H 0 1 N N N 8.814  37.536 61.951 -2.173 -0.737 -3.313  H14    IN3 50 
IN3 HN9    HN9    H 0 1 N N N 8.743  38.120 66.783 1.487  0.518  -1.453  HN9    IN3 51 
IN3 HN0    HN0    H 0 1 N N N 10.235 36.936 68.751 4.183  1.522  -1.851  HN0    IN3 52 
IN3 H24    H24    H 0 1 N N N 6.428  37.462 66.312 1.688  0.803  -5.976  H24    IN3 53 
IN3 "H1'"  "H1'"  H 0 1 N N N 19.359 31.787 74.722 -6.941 -0.429 8.236   "H1'"  IN3 54 
IN3 "H2'"  "H2'"  H 0 1 N N N 18.694 33.609 76.283 -5.056 -1.212 9.614   "H2'"  IN3 55 
IN3 "H3'"  "H3'"  H 0 1 N N N 17.662 35.707 75.390 -2.757 -0.527 9.058   "H3'"  IN3 56 
IN3 "H5'"  "H5'"  H 0 1 N N N 17.977 34.168 71.367 -4.229 1.726  5.750   "H5'"  IN3 57 
IN3 "H6'"  "H6'"  H 0 1 N N N 19.006 32.074 72.239 -6.527 1.037  6.303   "H6'"  IN3 58 
IN3 "H7'1" "1H7'" H 0 0 N N N 17.061 37.078 73.630 -1.348 1.102  7.939   "H7'1" IN3 59 
IN3 "H7'2" "2H7'" H 0 0 N N N 17.888 36.848 72.127 -1.962 2.040  6.557   "H7'2" IN3 60 
IN3 "H11'" "'H11" H 0 0 N N N 11.629 36.893 72.277 2.176  0.535  4.659   "H11'" IN3 61 
IN3 H12A   AH12   H 0 0 N N N 13.369 38.896 73.897 3.688  -1.422 4.272   H12A   IN3 62 
IN3 H12B   BH12   H 0 0 N N N 11.651 39.047 73.884 2.281  -2.504 4.405   H12B   IN3 63 
IN3 "H14'" "'H14" H 0 0 N N N 11.471 37.615 75.615 1.849  -1.573 6.701   "H14'" IN3 64 
IN3 H15A   AH15   H 0 0 N N N 12.098 35.212 75.435 3.746  -2.745 7.785   H15A   IN3 65 
IN3 H15B   BH15   H 0 0 N N N 11.282 35.788 73.884 3.141  -3.667 6.388   H15B   IN3 66 
IN3 H15C   CH15   H 0 0 N N N 12.960 35.574 73.845 4.641  -2.719 6.247   H15C   IN3 67 
IN3 H16A   AH16   H 0 0 N N N 13.546 36.801 76.712 4.546  -0.222 6.233   H16A   IN3 68 
IN3 H16B   BH16   H 0 0 N N N 14.541 37.321 75.238 2.977  0.608  6.365   H16B   IN3 69 
IN3 H16C   CH16   H 0 0 N N N 13.803 38.542 76.132 3.651  -0.249 7.772   H16C   IN3 70 
IN3 HN1    HN1    H 0 1 N N N 10.718 37.437 70.772 3.465  0.622  2.544   HN1    IN3 71 
IN3 HN2    HN2    H 0 1 N N N 10.746 40.053 69.158 1.776  0.098  0.239   HN2    IN3 72 
IN3 HN4    HN4    H 0 1 N N N 13.608 36.049 71.525 -0.058 -1.423 4.565   HN4    IN3 73 
# 
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 
IN3 C1    C2     DOUB Y N 1  
IN3 C1    C6     SING Y N 2  
IN3 C1    H1     SING N N 3  
IN3 C2    C3     SING Y N 4  
IN3 C2    H2     SING N N 5  
IN3 C3    C4     DOUB Y N 6  
IN3 C3    H3     SING N N 7  
IN3 C4    C5     SING Y N 8  
IN3 C4    C7     SING N N 9  
IN3 C5    C6     DOUB Y N 10 
IN3 C5    H5     SING N N 11 
IN3 C6    H6     SING N N 12 
IN3 C7    O8     SING N N 13 
IN3 C7    H71    SING N N 14 
IN3 C7    H72    SING N N 15 
IN3 O8    C9     SING N N 16 
IN3 C9    C10    DOUB Y N 17 
IN3 C9    C24    SING Y N 18 
IN3 C10   C14    SING Y N 19 
IN3 C10   H10    SING N N 20 
IN3 C11   C12    SING Y N 21 
IN3 C11   C17    SING N N 22 
IN3 C11   C24    DOUB Y N 23 
IN3 C12   C14    DOUB Y N 24 
IN3 C12   H12    SING N N 25 
IN3 C14   H14    SING N N 26 
IN3 C17   O18    DOUB N N 27 
IN3 C17   N19    SING N N 28 
IN3 N19   N20    SING N N 29 
IN3 N19   HN9    SING N N 30 
IN3 N20   C21    SING N N 31 
IN3 N20   HN0    SING N N 32 
IN3 C24   H24    SING N N 33 
IN3 C21   O22    DOUB N N 34 
IN3 C21   "NK'"  SING N N 35 
IN3 "C1'" "C2'"  DOUB Y N 36 
IN3 "C1'" "C6'"  SING Y N 37 
IN3 "C1'" "H1'"  SING N N 38 
IN3 "C2'" "C3'"  SING Y N 39 
IN3 "C2'" "H2'"  SING N N 40 
IN3 "C3'" "C4'"  DOUB Y N 41 
IN3 "C3'" "H3'"  SING N N 42 
IN3 "C4'" "C5'"  SING Y N 43 
IN3 "C4'" "C7'"  SING N N 44 
IN3 "C5'" "C6'"  DOUB Y N 45 
IN3 "C5'" "H5'"  SING N N 46 
IN3 "C6'" "H6'"  SING N N 47 
IN3 "C7'" "O8'"  SING N N 48 
IN3 "C7'" "H7'1" SING N N 49 
IN3 "C7'" "H7'2" SING N N 50 
IN3 "O8'" "C9'"  SING N N 51 
IN3 "C9'" "OA'"  DOUB N N 52 
IN3 "C9'" "NO'"  SING N N 53 
IN3 "CB'" "CC'"  SING N N 54 
IN3 "CB'" "CH'"  SING N N 55 
IN3 "CB'" "NO'"  SING N N 56 
IN3 "CB'" "H11'" SING N N 57 
IN3 "CC'" "CE'"  SING N N 58 
IN3 "CC'" H12A   SING N N 59 
IN3 "CC'" H12B   SING N N 60 
IN3 "CE'" "CF'"  SING N N 61 
IN3 "CE'" "CG'"  SING N N 62 
IN3 "CE'" "H14'" SING N N 63 
IN3 "CF'" H15A   SING N N 64 
IN3 "CF'" H15B   SING N N 65 
IN3 "CF'" H15C   SING N N 66 
IN3 "CG'" H16A   SING N N 67 
IN3 "CG'" H16B   SING N N 68 
IN3 "CG'" H16C   SING N N 69 
IN3 "CH'" "OI'"  DOUB N N 70 
IN3 "CH'" "NJ'"  SING N N 71 
IN3 "NJ'" "NK'"  SING N N 72 
IN3 "NJ'" HN1    SING N N 73 
IN3 "NK'" HN2    SING N N 74 
IN3 "NO'" HN4    SING N N 75 
# 
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 
IN3 SMILES           ACDLabs              10.04 O=C(OCc1ccccc1)NC(C(=O)NNC(=O)NNC(=O)c3cc(OCc2ccccc2)ccc3)CC(C)C 
IN3 InChI            InChI                1.02b 
InChI=1/C29H33N5O6/c1-20(2)16-25(30-29(38)40-19-22-12-7-4-8-13-22)27(36)32-34-28(37)33-31-26(35)23-14-9-15-24(17-23)39-18-21-10-5-3-6-11-21/h3-15,17,20,25H,16,18-19H2,1-2H3,(H,30,38)(H,31,35)(H,32,36)(H2,33,34,37)/t25-/m0/s1/f/h30-34H 
IN3 InChIKey         InChI                1.02b CEXWCIXCWCFUSI-WLPGOYLHDB 
IN3 SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c2cccc(OCc3ccccc3)c2 
IN3 SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c2cccc(OCc3ccccc3)c2 
IN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)NNC(=O)NNC(=O)c1cccc(c1)OCc2ccccc2)NC(=O)OCc3ccccc3 
IN3 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)NNC(=O)NNC(=O)c1cccc(c1)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 
IN3 "SYSTEMATIC NAME" ACDLabs              10.04 "benzyl [(1S)-1-({2-[(2-{[3-(benzyloxy)phenyl]carbonyl}hydrazino)carbonyl]hydrazino}carbonyl)-3-methylbutyl]carbamate (non-preferred name)" 
IN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-4-methyl-1-oxo-1-[2-[[(3-phenylmethoxyphenyl)carbonylamino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate"                
# 
