data_C20
# 
_chem_comp.id                                    C20 
_chem_comp.name                                  ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHOH]CH2-BENZYL-VAL-NH-ACETYL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H51 N5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "CGP 53820" 
_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                        573.767 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C20 
_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        1HIH 
_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 
C20 C1   C1   C 0 1 N N N 6.772  -7.777 17.737 -0.102 0.290  -7.831 C1   C20 1  
C20 C2   C2   C 0 1 N N N 7.181  -6.301 17.728 0.289  -0.337 -6.518 C2   C20 2  
C20 O3   O3   O 0 1 N N N 7.332  -5.692 18.787 0.729  -1.467 -6.494 O3   C20 3  
C20 N4   N4   N 0 1 N N N 7.337  -5.736 16.529 0.150  0.356  -5.371 N4   C20 4  
C20 C5   C5   C 0 1 N N S 7.712  -4.325 16.310 0.531  -0.253 -4.095 C5   C20 5  
C20 C6   C6   C 0 1 N N N 9.051  -4.224 15.524 2.001  0.051  -3.802 C6   C20 6  
C20 C7   C7   C 0 1 N N N 9.445  -2.778 15.247 2.883  -0.634 -4.847 C7   C20 7  
C20 C8   C8   C 0 1 N N N 10.166 -4.949 16.294 2.228  1.563  -3.857 C8   C20 8  
C20 C9   C9   C 0 1 N N N 6.598  -3.629 15.519 -0.328 0.309  -2.992 C9   C20 9  
C20 O10  O10  O 0 1 N N N 6.499  -3.803 14.307 -0.941 1.340  -3.168 O10  C20 10 
C20 N11  N11  N 0 1 N N N 5.813  -2.801 16.199 -0.414 -0.333 -1.811 N11  C20 11 
C20 C12  C12  C 0 1 N N S 4.699  -2.107 15.577 -1.329 0.156  -0.776 C12  C20 12 
C20 C13  C13  C 0 1 N N N 3.408  -2.577 16.233 -2.696 -0.508 -0.947 C13  C20 13 
C20 C14  C14  C 0 1 Y N N 3.297  -4.086 16.275 -3.251 -0.173 -2.308 C14  C20 14 
C20 C15  C15  C 0 1 Y N N 3.392  -4.829 17.551 -2.975 -0.991 -3.387 C15  C20 15 
C20 C16  C16  C 0 1 Y N N 3.215  -6.185 17.540 -3.484 -0.684 -4.635 C16  C20 16 
C20 C17  C17  C 0 1 Y N N 2.949  -6.868 16.347 -4.269 0.440  -4.803 C17  C20 17 
C20 C18  C18  C 0 1 Y N N 2.852  -6.205 15.135 -4.546 1.258  -3.723 C18  C20 18 
C20 C19  C19  C 0 1 Y N N 3.020  -4.834 15.060 -4.040 0.948  -2.475 C19  C20 19 
C20 C20  C20  C 0 1 N N S 4.810  -0.572 15.688 -0.765 -0.183 0.604  C20  C20 20 
C20 O21  O21  O 0 1 N N N 5.081  -0.184 17.037 -0.624 -1.600 0.725  O21  C20 21 
C20 C22  C22  C 0 1 N N N 5.952  -0.050 14.842 0.601  0.481  0.775  C22  C20 22 
C20 N23  N23  N 0 1 N N N 5.694  -0.219 13.426 1.142  0.155  2.101  N23  C20 23 
C20 C24  C24  C 0 1 N N N 6.976  0.200  12.849 2.374  0.940  2.260  C24  C20 24 
C20 C25  C25  C 0 1 N N N 7.055  0.777  11.447 3.472  0.350  1.373  C25  C20 25 
C20 C26  C26  C 0 1 N N N 8.577  0.775  11.247 4.707  1.252  1.423  C26  C20 26 
C20 C27  C27  C 0 1 N N N 9.084  1.740  10.189 5.806  0.662  0.537  C27  C20 27 
C20 C28  C28  C 0 1 N N N 8.596  3.143  10.491 6.173  -0.734 1.041  C28  C20 28 
C20 C29  C29  C 0 1 N N N 7.077  3.163  10.540 4.938  -1.636 0.991  C29  C20 29 
C20 C30  C30  C 0 1 N N N 6.568  2.217  11.593 3.840  -1.046 1.878  C30  C20 30 
C20 N31  N31  N 0 1 N N N 4.524  0.562  13.069 0.250  0.634  3.018  N31  C20 31 
C20 C32  C32  C 0 1 N N N 3.611  0.148  12.191 -0.256 -0.186 3.959  C32  C20 32 
C20 O33  O33  O 0 1 N N N 3.599  -0.997 11.710 0.025  -1.366 3.949  O33  C20 33 
C20 C34  C34  C 0 1 N N S 2.578  1.196  11.770 -1.172 0.360  5.022  C34  C20 34 
C20 N35  N35  N 0 1 N N N 2.986  1.849  10.520 -2.063 -0.702 5.494  N35  C20 35 
C20 C36  C36  C 0 1 N N N 1.167  0.574  11.648 -0.339 0.884  6.194  C36  C20 36 
C20 C37  C37  C 0 1 N N N 0.783  -0.161 12.923 0.532  -0.245 6.745  C37  C20 37 
C20 C38  C38  C 0 1 N N N 0.134  1.692  11.343 0.554  2.028  5.712  C38  C20 38 
C20 C39  C39  C 0 1 N N N 3.218  3.154  10.449 -3.297 -0.398 5.942  C39  C20 39 
C20 O40  O40  O 0 1 N N N 3.036  3.910  11.408 -3.670 0.755  5.956  O40  C20 40 
C20 C41  C41  C 0 1 N N N 3.709  3.732  9.148  -4.213 -1.492 6.427  C41  C20 41 
C20 H11  1H1  H 0 1 N N N 6.635  -8.328 16.777 0.490  1.190  -7.994 H11  C20 42 
C20 H12A 2H1  H 0 0 N N N 7.502  -8.339 18.364 0.079  -0.416 -8.640 H12A C20 43 
C20 H13  3H1  H 0 1 N N N 5.837  -7.878 18.336 -1.160 0.551  -7.807 H13  C20 44 
C20 HN4  HN4  H 0 1 N N N 7.166  -6.393 15.767 -0.201 1.260  -5.390 HN4  C20 45 
C20 H5   H5   H 0 1 N N N 7.848  -3.829 17.299 0.388  -1.333 -4.151 H5   C20 46 
C20 H6   H6   H 0 1 N N N 8.903  -4.718 14.535 2.259  -0.318 -2.810 H6   C20 47 
C20 H71  1H7  H 0 1 N N N 10.404 -2.705 14.683 3.930  -0.416 -4.639 H71  C20 48 
C20 H72  2H7  H 0 1 N N N 8.627  -2.229 14.724 2.721  -1.711 -4.809 H72  C20 49 
C20 H73  3H7  H 0 1 N N N 9.483  -2.182 16.188 2.625  -0.264 -5.840 H73  C20 50 
C20 H81  1H8  H 0 1 N N N 11.125 -4.876 15.730 2.041  1.923  -4.868 H81  C20 51 
C20 H82  2H8  H 0 1 N N N 10.265 -4.573 17.339 1.548  2.058  -3.163 H82  C20 52 
C20 H83  3H8  H 0 1 N N N 9.895  -6.005 16.525 3.258  1.786  -3.577 H83  C20 53 
C20 HN1  HN1  H 0 1 N N N 6.061  -2.699 17.183 0.128  -1.119 -1.645 HN1  C20 54 
C20 H12  H12  H 0 1 N N N 4.709  -2.350 14.488 -1.436 1.237  -0.868 H12  C20 55 
C20 H131 1H13 H 0 0 N N N 3.291  -2.137 17.251 -2.588 -1.589 -0.855 H131 C20 56 
C20 H132 2H13 H 0 0 N N N 2.517  -2.122 15.738 -3.376 -0.144 -0.177 H132 C20 57 
C20 H15  H15  H 0 1 N N N 3.598  -4.363 18.529 -2.362 -1.871 -3.256 H15  C20 58 
C20 H16  H16  H 0 1 N N N 3.287  -6.729 18.496 -3.269 -1.323 -5.479 H16  C20 59 
C20 H17  H17  H 0 1 N N N 2.811  -7.962 16.362 -4.666 0.681  -5.778 H17  C20 60 
C20 H18  H18  H 0 1 N N N 2.637  -6.776 14.216 -5.158 2.138  -3.855 H18  C20 61 
C20 H19  H19  H 0 1 N N N 2.936  -4.355 14.069 -4.256 1.587  -1.631 H19  C20 62 
C20 H20  H20  H 0 1 N N N 3.838  -0.150 15.339 -1.445 0.180  1.374  H20  C20 63 
C20 HO1  HO1  H 0 1 N N N 5.149  0.761  17.105 -0.016 -1.881 0.028  HO1  C20 64 
C20 H221 1H22 H 0 0 N N N 6.186  1.011  15.087 1.281  0.117  0.005  H221 C20 65 
C20 H222 2H22 H 0 0 N N N 6.921  -0.516 15.136 0.493  1.562  0.683  H222 C20 66 
C20 H241 1H24 H 0 0 N N N 7.448  0.928  13.549 2.186  1.973  1.967  H241 C20 67 
C20 H242 2H24 H 0 0 N N N 7.679  -0.663 12.907 2.692  0.909  3.302  H242 C20 68 
C20 H25  H25  H 0 1 N N N 6.488  0.264  10.635 3.113  0.282  0.346  H25  C20 69 
C20 H261 1H26 H 0 0 N N N 9.093  0.960  12.217 4.445  2.247  1.064  H261 C20 70 
C20 H262 2H26 H 0 0 N N N 8.936  -0.258 11.030 5.066  1.319  2.450  H262 C20 71 
C20 H271 1H27 H 0 0 N N N 10.193 1.697  10.081 5.447  0.594  -0.489 H271 C20 72 
C20 H272 2H27 H 0 0 N N N 8.807  1.414  9.159  6.686  1.304  0.572  H272 C20 73 
C20 H281 1H28 H 0 0 N N N 9.050  3.552  11.423 6.956  -1.155 0.409  H281 C20 74 
C20 H282 2H28 H 0 0 N N N 9.001  3.891  9.770  6.532  -0.667 2.068  H282 C20 75 
C20 H291 1H29 H 0 0 N N N 6.681  4.195  10.685 4.579  -1.703 -0.035 H291 C20 76 
C20 H292 2H29 H 0 0 N N N 6.628  2.951  9.541  5.200  -2.631 1.350  H292 C20 77 
C20 H301 1H30 H 0 0 N N N 5.454  2.246  11.633 4.199  -0.979 2.905  H301 C20 78 
C20 H302 2H30 H 0 0 N N N 6.808  2.605  12.610 2.960  -1.688 1.842  H302 C20 79 
C20 HN3  HN3  H 0 1 N N N 4.326  1.479  13.468 -0.017 1.566  2.992  HN3  C20 80 
C20 H34  H34  H 0 1 N N N 2.528  1.975  12.565 -1.766 1.174  4.607  H34  C20 81 
C20 HN5  HN5  H 0 1 N N N 3.118  1.359  9.634  -1.765 -1.625 5.483  HN5  C20 82 
C20 H36  H36  H 0 1 N N N 1.173  -0.165 10.813 -1.003 1.247  6.979  H36  C20 83 
C20 H371 1H37 H 0 0 N N N -0.234 -0.609 12.835 1.053  0.099  7.638  H371 C20 84 
C20 H372 2H37 H 0 0 N N N 1.546  -0.924 13.203 -0.096 -1.099 6.999  H372 C20 85 
C20 H373 3H37 H 0 0 N N N 0.865  0.498  13.818 1.261  -0.543 5.992  H373 C20 86 
C20 H381 1H38 H 0 0 N N N -0.883 1.243  11.255 1.236  1.660  4.946  H381 C20 87 
C20 H382 2H38 H 0 0 N N N 0.168  2.514  12.095 -0.065 2.823  5.296  H382 C20 88 
C20 H383 3H38 H 0 0 N N N 0.411  2.288  10.442 1.129  2.419  6.552  H383 C20 89 
C20 H411 1H41 H 0 0 N N N 3.903  4.828  9.088  -5.160 -1.057 6.748  H411 C20 90 
C20 H412 2H41 H 0 0 N N N 4.628  3.184  8.834  -4.394 -2.200 5.618  H412 C20 91 
C20 H413 3H41 H 0 0 N N N 2.999  3.446  8.336  -3.748 -2.010 7.266  H413 C20 92 
# 
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 
C20 C1  C2   SING N N 1  
C20 C1  H11  SING N N 2  
C20 C1  H12A SING N N 3  
C20 C1  H13  SING N N 4  
C20 C2  O3   DOUB N N 5  
C20 C2  N4   SING N N 6  
C20 N4  C5   SING N N 7  
C20 N4  HN4  SING N N 8  
C20 C5  C6   SING N N 9  
C20 C5  C9   SING N N 10 
C20 C5  H5   SING N N 11 
C20 C6  C7   SING N N 12 
C20 C6  C8   SING N N 13 
C20 C6  H6   SING N N 14 
C20 C7  H71  SING N N 15 
C20 C7  H72  SING N N 16 
C20 C7  H73  SING N N 17 
C20 C8  H81  SING N N 18 
C20 C8  H82  SING N N 19 
C20 C8  H83  SING N N 20 
C20 C9  O10  DOUB N N 21 
C20 C9  N11  SING N N 22 
C20 N11 C12  SING N N 23 
C20 N11 HN1  SING N N 24 
C20 C12 C13  SING N N 25 
C20 C12 C20  SING N N 26 
C20 C12 H12  SING N N 27 
C20 C13 C14  SING N N 28 
C20 C13 H131 SING N N 29 
C20 C13 H132 SING N N 30 
C20 C14 C15  DOUB Y N 31 
C20 C14 C19  SING Y N 32 
C20 C15 C16  SING Y N 33 
C20 C15 H15  SING N N 34 
C20 C16 C17  DOUB Y N 35 
C20 C16 H16  SING N N 36 
C20 C17 C18  SING Y N 37 
C20 C17 H17  SING N N 38 
C20 C18 C19  DOUB Y N 39 
C20 C18 H18  SING N N 40 
C20 C19 H19  SING N N 41 
C20 C20 O21  SING N N 42 
C20 C20 C22  SING N N 43 
C20 C20 H20  SING N N 44 
C20 O21 HO1  SING N N 45 
C20 C22 N23  SING N N 46 
C20 C22 H221 SING N N 47 
C20 C22 H222 SING N N 48 
C20 N23 C24  SING N N 49 
C20 N23 N31  SING N N 50 
C20 C24 C25  SING N N 51 
C20 C24 H241 SING N N 52 
C20 C24 H242 SING N N 53 
C20 C25 C26  SING N N 54 
C20 C25 C30  SING N N 55 
C20 C25 H25  SING N N 56 
C20 C26 C27  SING N N 57 
C20 C26 H261 SING N N 58 
C20 C26 H262 SING N N 59 
C20 C27 C28  SING N N 60 
C20 C27 H271 SING N N 61 
C20 C27 H272 SING N N 62 
C20 C28 C29  SING N N 63 
C20 C28 H281 SING N N 64 
C20 C28 H282 SING N N 65 
C20 C29 C30  SING N N 66 
C20 C29 H291 SING N N 67 
C20 C29 H292 SING N N 68 
C20 C30 H301 SING N N 69 
C20 C30 H302 SING N N 70 
C20 N31 C32  SING N N 71 
C20 N31 HN3  SING N N 72 
C20 C32 O33  DOUB N N 73 
C20 C32 C34  SING N N 74 
C20 C34 N35  SING N N 75 
C20 C34 C36  SING N N 76 
C20 C34 H34  SING N N 77 
C20 N35 C39  SING N N 78 
C20 N35 HN5  SING N N 79 
C20 C36 C37  SING N N 80 
C20 C36 C38  SING N N 81 
C20 C36 H36  SING N N 82 
C20 C37 H371 SING N N 83 
C20 C37 H372 SING N N 84 
C20 C37 H373 SING N N 85 
C20 C38 H381 SING N N 86 
C20 C38 H382 SING N N 87 
C20 C38 H383 SING N N 88 
C20 C39 O40  DOUB N N 89 
C20 C39 C41  SING N N 90 
C20 C41 H411 SING N N 91 
C20 C41 H412 SING N N 92 
C20 C41 H413 SING N N 93 
# 
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 
C20 SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(NC(=O)C(NC(=O)C)C(C)C)CC2CCCCC2)C(C)C)C 
C20 InChI            InChI                1.02b 
;InChI=1/C31H51N5O5/c1-20(2)28(32-22(5)37)30(40)34-26(17-24-13-9-7-10-14-24)27(39)19-36(18-25-15-11-8-12-16-25)35-31(41)29(21(3)4)33-23(6)38/h7,9-10,13-14,20-21,25-29,39H,8,11-12,15-19H2,1-6H3,(H,32,37)(H,33,38)(H,34,40)(H,35,41)/t26-,27-,28-,29-/m0/s1/f/h32-35H
;
C20 InChIKey         InChI                1.02b JNBVLGDICHLLTN-PIWDBNBVDN 
C20 SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC2CCCCC2)NC(=O)[C@@H](NC(C)=O)C(C)C 
C20 SMILES           CACTVS               3.341 CC(C)[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)[CH](O)CN(CC2CCCCC2)NC(=O)[CH](NC(C)=O)C(C)C 
C20 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](C[N@](CC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)C)O)NC(=O)C 
C20 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)NC(Cc1ccccc1)C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)C)O)NC(=O)C 
# 
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 
C20 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-(acetylamino)-N-[(1S,2S)-3-{2-[(2S)-2-(acetylamino)-3-methylbutanoyl]-1-(cyclohexylmethyl)hydrazino}-1-benzyl-2-hydroxypropyl]-3-methylbutanamide (non-preferred name)" 
C20 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-acetamido-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-(cyclohexylmethyl)amino]-3-hydroxy-1-phenyl-butan-2-yl]-3-methyl-butanamide                          
# 
