data_ALD
# 
_chem_comp.id                                    ALD 
_chem_comp.name                                  CARBOBENZYLOXYLEUCINYL-LEUCINYL-LEUCINAL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H43 N3 O5" 
_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                        477.637 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ALD 
_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        1BP4 
_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 
ALD C1   C1   C 0 1 Y N N -6.671  24.552 -26.853 -0.440 1.854  -8.624 C1   ALD 1  
ALD C2   C2   C 0 1 Y N N -6.539  25.024 -25.548 0.129  1.070  -7.639 C2   ALD 2  
ALD C3   C3   C 0 1 Y N N -5.432  25.785 -25.170 -0.661 0.221  -6.887 C3   ALD 3  
ALD C4   C4   C 0 1 Y N N -4.458  26.070 -26.127 -2.021 0.153  -7.125 C4   ALD 4  
ALD C5   C5   C 0 1 Y N N -4.579  25.603 -27.436 -2.592 0.940  -8.108 C5   ALD 5  
ALD C6   C6   C 0 1 Y N N -5.687  24.844 -27.800 -1.801 1.790  -8.859 C6   ALD 6  
ALD C7   C7   C 0 1 N N N -5.288  26.296 -23.755 -0.040 -0.633 -5.813 C7   ALD 7  
ALD O8   O8   O 0 1 N N N -5.438  25.541 -22.538 -0.046 0.091  -4.554 O8   ALD 8  
ALD C9   C9   C 0 1 N N N -6.707  25.364 -21.953 0.462  -0.479 -3.447 C9   ALD 9  
ALD N10  N10  N 0 1 N N N -6.814  25.710 -20.668 0.458  0.192  -2.279 N10  ALD 10 
ALD C11  C11  C 0 1 N N S -8.069  25.583 -19.917 1.041  -0.416 -1.080 C11  ALD 11 
ALD C12  C12  C 0 1 N N N -7.807  25.969 -18.456 0.134  -0.173 0.098  C12  ALD 12 
ALD N13  N13  N 0 1 N N N -7.820  27.269 -18.176 0.469  -0.645 1.314  N13  ALD 13 
ALD C14  C14  C 0 1 N N S -7.561  27.762 -16.822 -0.456 -0.494 2.440  C14  ALD 14 
ALD C15  C15  C 0 1 N N N -8.102  29.175 -16.629 0.319  -0.155 3.687  C15  ALD 15 
ALD N16  N16  N 0 1 N N N -7.988  29.680 -15.402 -0.328 0.030  4.854  N16  ALD 16 
ALD C17  C17  C 0 1 N N S -8.426  31.037 -15.086 0.425  0.359  6.066  C17  ALD 17 
ALD C18  C18  C 0 1 N N N -8.528  31.212 -13.563 -0.443 1.214  6.991  C18  ALD 18 
ALD C19  C19  C 0 1 N N N -9.371  30.185 -12.796 -0.838 2.505  6.270  C19  ALD 19 
ALD C20  C20  C 0 1 N N N -10.135 30.847 -11.661 -1.707 3.359  7.195  C20  ALD 20 
ALD C21  C21  C 0 1 N N N -8.512  29.036 -12.272 0.422  3.284  5.890  C21  ALD 21 
ALD C22  C22  C 0 1 N N N -7.460  32.040 -15.756 0.821  -0.930 6.786  C22  ALD 22 
ALD C24  C24  C 0 1 N N N -6.051  27.779 -16.551 -1.218 -1.803 2.653  C24  ALD 23 
ALD C25  C25  C 0 1 N N N -5.406  26.686 -15.696 -2.109 -2.078 1.440  C25  ALD 24 
ALD C26  C26  C 0 1 N N N -4.704  25.676 -16.582 -2.740 -3.465 1.575  C26  ALD 25 
ALD C27  C27  C 0 1 N N N -6.404  26.008 -14.764 -3.212 -1.021 1.367  C27  ALD 26 
ALD C30  C30  C 0 1 N N N -8.603  24.139 -20.025 2.411  0.206  -0.807 C30  ALD 27 
ALD C31  C31  C 0 1 N N N -9.729  23.541 -19.171 3.373  -0.159 -1.938 C31  ALD 28 
ALD C32  C32  C 0 1 N N N -10.858 24.526 -18.903 4.706  0.561  -1.728 C32  ALD 29 
ALD C33  C33  C 0 1 N N N -10.263 22.270 -19.827 3.606  -1.671 -1.940 C33  ALD 30 
ALD O31  O31  O 0 1 N N N -7.646  24.916 -22.611 0.926  -1.601 -3.500 O31  ALD 31 
ALD O32  O32  O 0 1 N N N -7.569  25.108 -17.607 -0.897 0.447  -0.048 O32  ALD 32 
ALD O33  O33  O 0 1 N N N -6.115  31.609 -15.558 -0.356 -1.658 7.141  O33  ALD 33 
ALD O34  O34  O 0 1 N N N -8.577  29.805 -17.581 1.526  -0.051 3.640  O34  ALD 34 
ALD H1   H1   H 0 1 N N N -7.550  23.949 -27.135 0.177  2.518  -9.211 H1   ALD 35 
ALD H2   H2   H 0 1 N N N -7.320  24.792 -24.804 1.192  1.121  -7.455 H2   ALD 36 
ALD H4   H4   H 0 1 N N N -3.579  26.673 -25.844 -2.640 -0.510 -6.539 H4   ALD 37 
ALD H5   H5   H 0 1 N N N -3.799  25.833 -28.182 -3.655 0.890  -8.291 H5   ALD 38 
ALD H6   H6   H 0 1 N N N -5.784  24.475 -28.834 -2.246 2.403  -9.628 H6   ALD 39 
ALD H71  1H7  H 0 1 N N N -4.280  26.770 -23.700 0.985  -0.874 -6.089 H71  ALD 40 
ALD H72  2H7  H 0 1 N N N -5.986  27.161 -23.668 -0.614 -1.553 -5.704 H72  ALD 41 
ALD HNA  HNA  H 0 1 N N N -5.947  26.067 -20.265 0.068  1.079  -2.231 HNA  ALD 42 
ALD H11  H11  H 0 1 N N N -8.843  26.264 -20.340 1.154  -1.489 -1.236 H11  ALD 43 
ALD HND  HND  H 0 1 N N N -8.022  27.869 -18.975 1.323  -1.085 1.445  HND  ALD 44 
ALD H14  H14  H 0 1 N N N -8.078  27.075 -16.111 -1.163 0.306  2.223  H14  ALD 45 
ALD HNG  HNG  H 0 1 N N N -7.575  29.042 -14.720 -1.294 -0.052 4.891  HNG  ALD 46 
ALD H17  H17  H 0 1 N N N -9.445  31.234 -15.491 1.323  0.915  5.795  H17  ALD 47 
ALD H181 1H18 H 0 0 N N N -7.503  31.252 -13.124 0.118  1.459  7.892  H181 ALD 48 
ALD H182 2H18 H 0 0 N N N -8.893  32.239 -13.331 -1.341 0.659  7.261  H182 ALD 49 
ALD H19  H19  H 0 1 N N N -10.110 29.756 -13.512 -1.399 2.260  5.368  H19  ALD 50 
ALD H201 1H20 H 0 0 N N N -10.747 30.100 -11.103 -1.989 4.279  6.682  H201 ALD 51 
ALD H202 2H20 H 0 0 N N N -9.454  31.410 -10.981 -2.605 2.804  7.465  H202 ALD 52 
ALD H203 3H20 H 0 0 N N N -10.755 31.699 -12.024 -1.146 3.604  8.097  H203 ALD 53 
ALD H211 1H21 H 0 0 N N N -9.124  28.289 -11.714 0.983  3.529  6.792  H211 ALD 54 
ALD H212 2H21 H 0 0 N N N -7.929  28.555 -13.092 1.041  2.675  5.232  H212 ALD 55 
ALD H213 3H21 H 0 0 N N N -7.662  29.410 -11.653 0.140  4.203  5.377  H213 ALD 56 
ALD H221 1H22 H 0 0 N N N -7.697  32.198 -16.833 1.440  -1.539 6.127  H221 ALD 57 
ALD H222 2H22 H 0 0 N N N -7.624  33.084 -15.401 1.382  -0.685 7.688  H222 ALD 58 
ALD H241 1H24 H 0 0 N N N -5.519  27.816 -17.530 -0.508 -2.621 2.775  H241 ALD 59 
ALD H242 2H24 H 0 0 N N N -5.785  28.769 -16.112 -1.836 -1.722 3.547  H242 ALD 60 
ALD H25  H25  H 0 1 N N N -4.649  27.175 -15.039 -1.507 -2.040 0.531  H25  ALD 61 
ALD H261 1H26 H 0 0 N N N -4.234  24.879 -15.959 -3.375 -3.661 0.710  H261 ALD 62 
ALD H262 2H26 H 0 0 N N N -5.387  25.252 -17.354 -1.954 -4.219 1.627  H262 ALD 63 
ALD H263 3H26 H 0 0 N N N -3.967  26.160 -17.264 -3.341 -3.504 2.483  H263 ALD 64 
ALD H271 1H27 H 0 0 N N N -5.934  25.211 -14.141 -3.868 -1.120 2.231  H271 ALD 65 
ALD H272 2H27 H 0 0 N N N -6.930  26.756 -14.127 -2.763 -0.027 1.363  H272 ALD 66 
ALD H273 3H27 H 0 0 N N N -7.276  25.609 -15.332 -3.790 -1.161 0.454  H273 ALD 67 
ALD H301 1H30 H 0 0 N N N -8.896  23.986 -21.090 2.312  1.290  -0.750 H301 ALD 68 
ALD H302 2H30 H 0 0 N N N -7.722  23.464 -19.908 2.800  -0.172 0.137  H302 ALD 69 
ALD H31  H31  H 0 1 N N N -9.290  23.290 -18.177 2.943  0.142  -2.893 H31  ALD 70 
ALD H321 1H32 H 0 0 N N N -11.676 24.091 -18.282 5.391  0.300  -2.535 H321 ALD 71 
ALD H322 2H32 H 0 0 N N N -10.467 25.465 -18.446 4.540  1.638  -1.727 H322 ALD 72 
ALD H323 3H32 H 0 0 N N N -11.259 24.941 -19.856 5.136  0.259  -0.774 H323 ALD 73 
ALD H331 1H33 H 0 0 N N N -11.081 21.835 -19.206 3.981  -1.982 -0.965 H331 ALD 74 
ALD H332 2H33 H 0 0 N N N -10.585 22.446 -20.879 2.666  -2.183 -2.148 H332 ALD 75 
ALD H333 3H33 H 0 0 N N N -9.452  21.530 -20.027 4.336  -1.926 -2.709 H333 ALD 76 
ALD HOX  HOX  H 0 1 N N N -5.521  32.225 -15.969 -0.062 -2.462 7.591  HOX  ALD 77 
# 
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 
ALD C1  C2   DOUB Y N 1  
ALD C1  C6   SING Y N 2  
ALD C1  H1   SING N N 3  
ALD C2  C3   SING Y N 4  
ALD C2  H2   SING N N 5  
ALD C3  C4   DOUB Y N 6  
ALD C3  C7   SING N N 7  
ALD C4  C5   SING Y N 8  
ALD C4  H4   SING N N 9  
ALD C5  C6   DOUB Y N 10 
ALD C5  H5   SING N N 11 
ALD C6  H6   SING N N 12 
ALD C7  O8   SING N N 13 
ALD C7  H71  SING N N 14 
ALD C7  H72  SING N N 15 
ALD O8  C9   SING N N 16 
ALD C9  N10  SING N N 17 
ALD C9  O31  DOUB N N 18 
ALD N10 C11  SING N N 19 
ALD N10 HNA  SING N N 20 
ALD C11 C12  SING N N 21 
ALD C11 C30  SING N N 22 
ALD C11 H11  SING N N 23 
ALD C12 N13  SING N N 24 
ALD C12 O32  DOUB N N 25 
ALD N13 C14  SING N N 26 
ALD N13 HND  SING N N 27 
ALD C14 C15  SING N N 28 
ALD C14 C24  SING N N 29 
ALD C14 H14  SING N N 30 
ALD C15 N16  SING N N 31 
ALD C15 O34  DOUB N N 32 
ALD N16 C17  SING N N 33 
ALD N16 HNG  SING N N 34 
ALD C17 C18  SING N N 35 
ALD C17 C22  SING N N 36 
ALD C17 H17  SING N N 37 
ALD C18 C19  SING N N 38 
ALD C18 H181 SING N N 39 
ALD C18 H182 SING N N 40 
ALD C19 C20  SING N N 41 
ALD C19 C21  SING N N 42 
ALD C19 H19  SING N N 43 
ALD C20 H201 SING N N 44 
ALD C20 H202 SING N N 45 
ALD C20 H203 SING N N 46 
ALD C21 H211 SING N N 47 
ALD C21 H212 SING N N 48 
ALD C21 H213 SING N N 49 
ALD C22 O33  SING N N 50 
ALD C22 H221 SING N N 51 
ALD C22 H222 SING N N 52 
ALD C24 C25  SING N N 53 
ALD C24 H241 SING N N 54 
ALD C24 H242 SING N N 55 
ALD C25 C26  SING N N 56 
ALD C25 C27  SING N N 57 
ALD C25 H25  SING N N 58 
ALD C26 H261 SING N N 59 
ALD C26 H262 SING N N 60 
ALD C26 H263 SING N N 61 
ALD C27 H271 SING N N 62 
ALD C27 H272 SING N N 63 
ALD C27 H273 SING N N 64 
ALD C30 C31  SING N N 65 
ALD C30 H301 SING N N 66 
ALD C30 H302 SING N N 67 
ALD C31 C32  SING N N 68 
ALD C31 C33  SING N N 69 
ALD C31 H31  SING N N 70 
ALD C32 H321 SING N N 71 
ALD C32 H322 SING N N 72 
ALD C32 H323 SING N N 73 
ALD C33 H331 SING N N 74 
ALD C33 H332 SING N N 75 
ALD C33 H333 SING N N 76 
ALD O33 HOX  SING N N 77 
# 
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 
ALD SMILES           ACDLabs              10.04 O=C(NC(CC(C)C)CO)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C 
ALD InChI            InChI                1.02b 
InChI=1/C26H43N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,17-19,21-23,30H,12-16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1/f/h27-29H 
ALD InChIKey         InChI                1.02b WUJQMWDTZKIKQZ-BPTJUENBDP 
ALD SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 
ALD SMILES           CACTVS               3.341 CC(C)C[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1 
ALD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 
ALD SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1 
# 
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 
ALD "SYSTEMATIC NAME" ACDLabs              10.04 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-L-leucinamide                                                               
ALD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methyl-pentan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate" 
# 
