data_C80
# 
_chem_comp.id                                    C80 
_chem_comp.name                                  "(2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H41 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-21 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        507.664 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C80 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
C80 C1   C1   C 0 1 Y N N 15.098 46.628 70.863 6.338   3.288  0.153  C1   C80 1  
C80 C2   C2   C 0 1 Y N N 15.633 45.801 69.877 6.783   4.160  -0.822 C2   C80 2  
C80 C3   C3   C 0 1 Y N N 15.353 44.448 69.841 8.055   4.022  -1.345 C3   C80 3  
C80 C4   C4   C 0 1 Y N N 14.526 43.922 70.809 8.882   3.011  -0.892 C4   C80 4  
C80 C5   C5   C 0 1 Y N N 13.992 44.751 71.795 8.437   2.138  0.084  C5   C80 5  
C80 C6   C6   C 0 1 Y N N 14.274 46.103 71.833 7.167   2.281  0.611  C6   C80 6  
C80 C7   C7   C 0 1 N N N 13.726 46.964 72.961 6.684   1.334  1.679  C7   C80 7  
C80 N8   N8   N 0 1 Y N N 12.821 48.043 72.590 6.036   0.179  1.051  N8   C80 8  
C80 C16  C16  C 0 1 Y N N 11.829 47.942 71.743 4.704   0.063  0.837  C16  C80 9  
C80 C9   C9   C 0 1 Y N N 12.869 49.294 73.128 6.697   -0.940 0.589  C9   C80 10 
C80 C13  C13  C 0 1 Y N N 11.611 51.368 73.089 6.117   -3.034 -0.482 C13  C80 11 
C80 C14  C14  C 0 1 Y N N 11.798 50.068 72.666 5.732   -1.812 0.060  C14  C80 12 
C80 C15  C15  C 0 1 Y N N 11.207 49.169 71.818 4.435   -1.131 0.235  C15  C80 13 
C80 C10  C10  C 0 1 Y N N 13.774 49.832 74.037 8.038   -1.311 0.565  C10  C80 14 
C80 C11  C11  C 0 1 Y N N 13.585 51.136 74.466 8.405   -2.524 0.025  C11  C80 15 
C80 C12  C12  C 0 1 Y N N 12.518 51.889 73.997 7.450   -3.384 -0.498 C12  C80 16 
C80 C17  C17  C 0 1 N N N 10.036 49.646 71.198 3.117   -1.638 -0.164 C17  C80 17 
C80 O18  O18  O 0 1 N N N 9.163  50.137 71.924 3.019   -2.727 -0.695 O18  C80 18 
C80 O19  O19  O 0 1 N N N 9.839  49.651 69.961 2.014   -0.895 0.060  O19  C80 19 
C80 C20  C20  C 0 1 N N N 9.726  48.369 69.395 0.743   -1.459 -0.361 C20  C80 20 
C80 C21  C21  C 0 1 N N S 8.302  48.046 69.388 -0.384  -0.479 -0.028 C21  C80 21 
C80 C22  C22  C 0 1 N N N 8.058  48.191 67.921 -0.214  0.796  -0.856 C22  C80 22 
C80 C23  C23  C 0 1 N N N 8.213  46.644 69.915 -1.733  -1.124 -0.356 C23  C80 23 
C80 C24  C24  C 0 1 N N S 6.870  45.943 70.074 -2.864  -0.196 0.092  C24  C80 24 
C80 N25  N25  N 0 1 N N N 7.010  44.579 70.529 -2.840  -0.066 1.555  N25  C80 25 
C80 C26  C26  C 0 1 N N R 6.141  45.806 68.806 -4.207  -0.781 -0.347 C26  C80 26 
C80 O27  O27  O 0 1 N N N 6.971  45.067 67.930 -4.230  -0.907 -1.770 O27  C80 27 
C80 C28  C28  C 0 1 N N N 4.776  46.390 68.528 -5.339  0.147  0.101  C28  C80 28 
C80 C29  C29  C 0 1 N N R 3.691  45.586 67.891 -6.687  -0.497 -0.227 C29  C80 29 
C80 C30  C30  C 0 1 N N N 3.302  44.437 68.776 -6.858  -1.773 0.602  C30  C80 30 
C80 C31  C31  C 0 1 N N N 2.539  46.561 67.803 -7.798  0.467  0.101  C31  C80 31 
C80 O32  O32  O 0 1 N N N 1.813  46.735 68.779 -7.536  1.562  0.553  O32  C80 32 
C80 N33  N33  N 0 1 N N N 2.352  47.348 66.756 -9.081  0.113  -0.107 N33  C80 33 
C80 C34  C34  C 0 1 N N N 1.719  46.867 65.563 -10.161 1.050  0.212  C34  C80 34 
C80 C35  C35  C 0 1 N N N 1.082  48.026 64.879 -11.509 0.406  -0.116 C35  C80 35 
C80 C36  C36  C 0 1 N N N 2.165  48.920 64.301 -12.637 1.385  0.217  C36  C80 36 
C80 C37  C37  C 0 1 N N N 2.829  48.339 63.002 -13.985 0.741  -0.111 C37  C80 37 
C80 H1   H1   H 0 1 N N N 15.330 47.683 70.866 5.343   3.396  0.561  H1   C80 38 
C80 H2   H2   H 0 1 N N N 16.280 46.227 69.125 6.136   4.950  -1.176 H2   C80 39 
C80 H3   H3   H 0 1 N N N 15.773 43.817 69.071 8.403   4.703  -2.107 H3   C80 40 
C80 H4   H4   H 0 1 N N N 14.291 42.868 70.804 9.876   2.902  -1.301 H4   C80 41 
C80 H5   H5   H 0 1 N N N 13.343 44.326 72.546 9.083   1.349  0.437  H5   C80 42 
C80 H7C1 1H7C H 0 0 N N N 13.171 46.296 73.636 7.531   0.995  2.274  H7C1 C80 43 
C80 H7C2 2H7C H 0 0 N N N 14.604 47.460 73.400 5.969   1.846  2.323  H7C2 C80 44 
C80 H16  H16  H 0 1 N N N 11.561 47.095 71.129 3.965   0.805  1.104  H16  C80 45 
C80 H10  H10  H 0 1 N N N 14.606 49.246 74.400 8.789   -0.649 0.968  H10  C80 46 
C80 H13  H13  H 0 1 N N N 10.785 51.960 72.724 5.376   -3.706 -0.889 H13  C80 47 
C80 H12  H12  H 0 1 N N N 12.392 52.903 74.347 7.753   -4.332 -0.918 H12  C80 48 
C80 H11  H11  H 0 1 N N N 14.276 51.571 75.173 9.447   -2.808 0.008  H11  C80 49 
C80 H201 1H20 H 0 0 N N N 10.128 48.363 68.371 0.763   -1.638 -1.436 H201 C80 50 
C80 H202 2H20 H 0 0 N N N 10.299 47.628 69.972 0.573   -2.400 0.162  H202 C80 51 
C80 H21  H21  H 0 1 N N N 7.586  48.632 69.983 -0.349  -0.231 1.033  H21  C80 52 
C80 H221 1H22 H 0 0 N N N 6.975  48.227 67.731 -0.249  0.547  -1.917 H221 C80 53 
C80 H222 2H22 H 0 0 N N N 8.524  49.121 67.562 -1.017  1.493  -0.619 H222 C80 54 
C80 H223 3H22 H 0 0 N N N 8.495  47.332 67.390 0.747   1.255  -0.623 H223 C80 55 
C80 H231 1H23 H 0 0 N N N 8.791  46.025 69.213 -1.804  -1.291 -1.430 H231 C80 56 
C80 H232 2H23 H 0 0 N N N 8.561  46.748 70.953 -1.816  -2.077 0.167  H232 C80 57 
C80 H24  H24  H 0 1 N N N 6.337  46.581 70.795 -2.729  0.786  -0.362 H24  C80 58 
C80 H251 1H25 H 0 0 N N N 7.042  43.966 69.740 -2.963  -0.964 2.000  H251 C80 59 
C80 H252 2H25 H 0 0 N N N 7.855  44.489 71.056 -1.989  0.378  1.865  H252 C80 60 
C80 H27  H27  H 0 1 N N N 6.507  44.901 67.118 -4.116  -0.070 -2.241 H27  C80 61 
C80 H281 1H28 H 0 0 N N N 4.380  46.695 69.508 -5.267  0.314  1.176  H281 C80 62 
C80 H282 2H28 H 0 0 N N N 4.991  47.153 67.765 -5.255  1.100  -0.421 H282 C80 63 
C80 H29  H29  H 0 1 N N N 3.989  45.162 66.921 -6.723  -0.746 -1.287 H29  C80 64 
C80 H301 1H30 H 0 0 N N N 3.207  43.523 68.171 -7.818  -2.232 0.368  H301 C80 65 
C80 H302 2H30 H 0 0 N N N 4.075  44.289 69.545 -6.054  -2.470 0.364  H302 C80 66 
C80 H303 3H30 H 0 0 N N N 2.339  44.657 69.261 -6.822  -1.524 1.662  H303 C80 67 
C80 H33  H33  H 0 1 N N N 2.659  48.299 66.798 -9.290  -0.763 -0.468 H33  C80 68 
C80 H341 1H34 H 0 0 N N N 2.467  46.406 64.901 -10.125 1.299  1.272  H341 C80 69 
C80 H342 2H34 H 0 0 N N N 0.962  46.109 65.813 -10.039 1.959  -0.378 H342 C80 70 
C80 H351 1H35 H 0 0 N N N 0.432  47.664 64.069 -11.545 0.158  -1.177 H351 C80 71 
C80 H352 2H35 H 0 0 N N N 0.478  48.596 65.601 -11.631 -0.502 0.474  H352 C80 72 
C80 H361 1H36 H 0 0 N N N 1.711  49.890 64.049 -12.601 1.633  1.278  H361 C80 73 
C80 H362 2H36 H 0 0 N N N 2.956  49.007 65.061 -12.515 2.293  -0.373 H362 C80 74 
C80 H371 1H37 H 0 0 N N N 2.061  48.203 62.226 -14.021 0.493  -1.172 H371 C80 75 
C80 H372 2H37 H 0 0 N N N 3.597  49.038 62.639 -14.107 -0.168 0.479  H372 C80 76 
C80 H373 3H37 H 0 0 N N N 3.294  47.369 63.231 -14.788 1.438  0.126  H373 C80 77 
C80 H26  H26  H 0 1 N N N 5.123  46.047 68.465 -4.342  -1.763 0.107  H26  C80 78 
# 
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 
C80 C1  H1   SING N N 1  
C80 C1  C2   SING Y N 2  
C80 C1  C6   DOUB Y N 3  
C80 C2  H2   SING N N 4  
C80 C2  C3   DOUB Y N 5  
C80 C3  H3   SING N N 6  
C80 C3  C4   SING Y N 7  
C80 C4  H4   SING N N 8  
C80 C4  C5   DOUB Y N 9  
C80 C5  H5   SING N N 10 
C80 C5  C6   SING Y N 11 
C80 C6  C7   SING N N 12 
C80 C7  H7C1 SING N N 13 
C80 C7  H7C2 SING N N 14 
C80 C7  N8   SING N N 15 
C80 N8  C16  SING Y N 16 
C80 N8  C9   SING Y N 17 
C80 C16 H16  SING N N 18 
C80 C16 C15  DOUB Y N 19 
C80 C9  C14  SING Y N 20 
C80 C9  C10  DOUB Y N 21 
C80 C13 H13  SING N N 22 
C80 C13 C14  DOUB Y N 23 
C80 C13 C12  SING Y N 24 
C80 C14 C15  SING Y N 25 
C80 C15 C17  SING N N 26 
C80 C10 H10  SING N N 27 
C80 C10 C11  SING Y N 28 
C80 C11 H11  SING N N 29 
C80 C11 C12  DOUB Y N 30 
C80 C12 H12  SING N N 31 
C80 C17 O18  DOUB N N 32 
C80 C17 O19  SING N N 33 
C80 O19 C20  SING N N 34 
C80 C20 H201 SING N N 35 
C80 C20 H202 SING N N 36 
C80 C20 C21  SING N N 37 
C80 C21 H21  SING N N 38 
C80 C21 C22  SING N N 39 
C80 C21 C23  SING N N 40 
C80 C22 H221 SING N N 41 
C80 C22 H222 SING N N 42 
C80 C22 H223 SING N N 43 
C80 C23 H231 SING N N 44 
C80 C23 H232 SING N N 45 
C80 C23 C24  SING N N 46 
C80 C24 H24  SING N N 47 
C80 C24 N25  SING N N 48 
C80 C24 C26  SING N N 49 
C80 N25 H251 SING N N 50 
C80 N25 H252 SING N N 51 
C80 C26 H26  SING N N 52 
C80 C26 O27  SING N N 53 
C80 C26 C28  SING N N 54 
C80 O27 H27  SING N N 55 
C80 C28 H281 SING N N 56 
C80 C28 H282 SING N N 57 
C80 C28 C29  SING N N 58 
C80 C29 C30  SING N N 59 
C80 C29 C31  SING N N 60 
C80 C29 H29  SING N N 61 
C80 C30 H301 SING N N 62 
C80 C30 H302 SING N N 63 
C80 C30 H303 SING N N 64 
C80 C31 O32  DOUB N N 65 
C80 C31 N33  SING N N 66 
C80 N33 C34  SING N N 67 
C80 N33 H33  SING N N 68 
C80 C34 C35  SING N N 69 
C80 C34 H341 SING N N 70 
C80 C34 H342 SING N N 71 
C80 C35 C36  SING N N 72 
C80 C35 H351 SING N N 73 
C80 C35 H352 SING N N 74 
C80 C36 C37  SING N N 75 
C80 C36 H361 SING N N 76 
C80 C36 H362 SING N N 77 
C80 C37 H371 SING N N 78 
C80 C37 H372 SING N N 79 
C80 C37 H373 SING N N 80 
# 
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 
C80 SMILES           ACDLabs              10.04 O=C(NCCCC)C(C)CC(O)C(N)CC(C)COC(=O)c2c1ccccc1n(c2)Cc3ccccc3 
C80 InChI            InChI                1.02b 
InChI=1/C30H41N3O4/c1-4-5-15-32-29(35)22(3)17-28(34)26(31)16-21(2)20-37-30(36)25-19-33(18-23-11-7-6-8-12-23)27-14-10-9-13-24(25)27/h6-14,19,21-22,26,28,34H,4-5,15-18,20,31H2,1-3H3,(H,32,35)/t21-,22+,26-,28+/m0/s1/f/h32H 
C80 InChIKey         InChI                1.02b XZLFXZZCYRJLTI-GLLAMKOJDA 
C80 SMILES_CANONICAL CACTVS               3.341 CCCCNC(=O)[C@H](C)C[C@@H](O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c3ccccc13 
C80 SMILES           CACTVS               3.341 CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](C)COC(=O)c1cn(Cc2ccccc2)c3ccccc13 
C80 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCNC(=O)[C@H](C)CC([C@H](C[C@H](C)COC(=O)c1cn(c2c1cccc2)Cc3ccccc3)N)O 
C80 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCNC(=O)C(C)CC(C(CC(C)COC(=O)c1cn(c2c1cccc2)Cc3ccccc3)N)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 
C80 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,4S,5R,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl 1-benzyl-1H-indole-3-carboxylate"   
C80 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,4S,7R)-4-amino-8-butylamino-5-hydroxy-2,7-dimethyl-8-oxo-octyl] 1-(phenylmethyl)indole-3-carboxylate" 
# 
