data_2AH
# 
_chem_comp.id                                    2AH 
_chem_comp.name                                  
;{(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN-1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-BENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC ACID METHYL ESTER
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H45 N5 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-08 
_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                        679.804 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2AH 
_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        2CEM 
_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 
2AH C1   C1   C 0 1 N N S 14.170 23.012 5.505  -3.299 -0.197 -0.434 C1   2AH 1  
2AH C2   C2   C 0 1 N N N 14.511 21.491 5.291  -2.889 0.482  0.847  C2   2AH 2  
2AH O3   O3   O 0 1 N N N 13.595 20.650 5.255  -2.242 -0.124 1.675  O3   2AH 3  
2AH N4   N4   N 0 1 N N N 15.791 21.087 5.164  -3.241 1.763  1.074  N4   2AH 4  
2AH C5   C5   C 0 1 N N S 16.152 19.671 4.976  -2.843 2.423  2.319  C5   2AH 5  
2AH C6   C6   C 0 1 Y N N 16.136 19.161 3.563  -1.475 3.053  2.166  C6   2AH 6  
2AH C7   C7   C 0 1 Y N N 15.283 19.532 2.472  -0.319 2.561  1.585  C7   2AH 7  
2AH C8   C8   C 0 1 Y N N 15.486 18.881 1.209  0.828  3.329  1.560  C8   2AH 8  
2AH C9   C9   C 0 1 Y N N 16.512 17.890 1.059  0.823  4.595  2.115  C9   2AH 9  
2AH C10  C10  C 0 1 Y N N 17.354 17.529 2.164  -0.329 5.089  2.694  C10  2AH 10 
2AH C11  C11  C 0 1 Y N N 17.140 18.188 3.409  -1.481 4.321  2.720  C11  2AH 11 
2AH C12  C12  C 0 1 N N N 17.892 17.987 4.704  -2.851 4.626  3.286  C12  2AH 12 
2AH C13  C13  C 0 1 N N R 17.568 19.278 5.496  -3.797 3.596  2.633  C13  2AH 13 
2AH O14  O14  O 0 1 N N N 18.552 20.230 5.114  -4.372 4.117  1.433  O14  2AH 14 
2AH C24  C24  C 0 1 N N N 13.917 23.322 7.015  -4.710 -0.767 -0.280 C24  2AH 15 
2AH C25  C25  C 0 1 Y N N 14.816 22.624 8.027  -5.114 -1.460 -1.556 C25  2AH 16 
2AH C26  C26  C 0 1 Y N N 14.303 21.517 8.796  -4.943 -2.826 -1.684 C26  2AH 17 
2AH C27  C27  C 0 1 Y N N 15.137 20.847 9.738  -5.313 -3.462 -2.854 C27  2AH 18 
2AH C28  C28  C 0 1 Y N N 16.491 21.277 9.920  -5.854 -2.733 -3.896 C28  2AH 19 
2AH C29  C29  C 0 1 Y N N 17.007 22.376 9.159  -6.025 -1.367 -3.768 C29  2AH 20 
2AH C30  C30  C 0 1 Y N N 16.171 23.051 8.213  -5.659 -0.731 -2.596 C30  2AH 21 
2AH O36  O36  O 0 1 N N N 15.239 23.864 5.117  -3.281 0.751  -1.503 O36  2AH 22 
2AH C41  C41  C 0 1 N N N 12.905 23.030 4.576  -2.321 -1.333 -0.744 C41  2AH 23 
2AH N42  N42  N 0 1 N N N 11.958 24.057 4.214  -0.948 -0.811 -0.745 N42  2AH 24 
2AH N43  N43  N 0 1 N N N 11.306 24.808 5.177  -0.129 -1.861 -0.439 N43  2AH 25 
2AH C44  C44  C 0 1 N N N 11.383 23.615 2.911  -0.644 -0.428 -2.131 C44  2AH 26 
2AH C45  C45  C 0 1 N N N 10.463 24.559 6.207  0.645  -1.812 0.663  C45  2AH 27 
2AH O46  O46  O 0 1 N N N 10.301 23.428 6.700  0.681  -0.803 1.335  O46  2AH 28 
2AH C47  C47  C 0 1 N N S 9.698  25.794 6.743  1.468  -3.010 1.059  C47  2AH 29 
2AH C48  C48  C 0 1 N N N 9.664  26.038 8.297  0.648  -3.906 1.990  C48  2AH 30 
2AH C49  C49  C 0 1 N N N 8.908  27.336 8.676  0.232  -3.110 3.229  C49  2AH 31 
2AH C50  C50  C 0 1 N N N 11.065 26.142 8.926  -0.602 -4.396 1.256  C50  2AH 32 
2AH N51  N51  N 0 1 N N N 8.314  25.711 6.235  2.679  -2.564 1.753  N51  2AH 33 
2AH C54  C54  C 0 1 N N N 7.699  26.606 5.445  3.778  -3.344 1.759  C54  2AH 34 
2AH O55  O55  O 0 1 N N N 8.306  27.630 5.076  3.765  -4.417 1.190  O55  2AH 35 
2AH O56  O56  O 0 1 N N N 6.418  26.334 5.085  4.891  -2.934 2.396  O56  2AH 36 
2AH C78  C78  C 0 1 Y N N 9.876  23.442 2.957  0.726  0.197  -2.189 C78  2AH 37 
2AH C79  C79  C 0 1 Y N N 9.033  24.459 2.405  1.828  -0.584 -2.488 C79  2AH 38 
2AH C80  C80  C 0 1 Y N N 7.607  24.329 2.466  3.084  -0.016 -2.543 C80  2AH 39 
2AH C81  C81  C 0 1 Y N N 7.014  23.178 3.089  3.242  1.347  -2.297 C81  2AH 40 
2AH C82  C82  C 0 1 Y N N 9.290  22.287 3.565  0.876  1.551  -1.950 C82  2AH 41 
2AH C83  C83  C 0 1 Y N N 7.867  22.159 3.630  2.128  2.129  -1.997 C83  2AH 42 
2AH C91  C91  C 0 1 N N N 5.662  27.208 4.251  6.075  -3.774 2.403  C91  2AH 43 
2AH C92  C92  C 0 1 N N N 8.902  24.900 8.981  1.493  -5.108 2.417  C92  2AH 44 
2AH C93  C93  C 0 1 Y N N 2.672  22.888 3.326  7.079  3.066  -2.445 C93  2AH 45 
2AH C94  C94  C 0 1 Y N N 3.491  21.861 3.878  6.014  3.786  -2.970 C94  2AH 46 
2AH C95  C95  C 0 1 Y N N 4.913  21.939 3.806  4.750  3.224  -2.923 C95  2AH 47 
2AH C96  C96  C 0 1 Y N N 5.533  23.063 3.172  4.591  1.962  -2.355 C96  2AH 48 
2AH N97  N97  N 0 1 Y N N 4.703  24.088 2.623  5.634  1.309  -1.859 N97  2AH 49 
2AH C98  C98  C 0 1 Y N N 3.279  24.004 2.696  6.848  1.819  -1.896 C98  2AH 50 
2AH H4   H4   H 0 1 N N N 16.520 21.771 5.199  -3.759 2.248  0.412  H4   2AH 51 
2AH H5   H5   H 0 1 N N N 15.345 19.214 5.568  -2.840 1.708  3.142  H5   2AH 52 
2AH H7   H7   H 0 1 N N N 14.512 20.278 2.597  -0.315 1.572  1.151  H7   2AH 53 
2AH H8   H8   H 0 1 N N N 14.862 19.139 0.366  1.728  2.942  1.106  H8   2AH 54 
2AH H9   H9   H 0 1 N N N 16.653 17.409 0.102  1.720  5.198  2.096  H9   2AH 55 
2AH H10  H10  H 0 1 N N N 18.126 16.781 2.055  -0.332 6.079  3.128  H10  2AH 56 
2AH H121 1H12 H 0 0 N N N 18.971 17.830 4.557  -3.154 5.639  3.019  H121 2AH 57 
2AH H122 2H12 H 0 0 N N N 17.552 17.087 5.237  -2.849 4.504  4.369  H122 2AH 58 
2AH H13  H13  H 0 1 N N N 17.575 19.191 6.593  -4.575 3.286  3.331  H13  2AH 59 
2AH H14  H14  H 0 1 N N N 18.447 20.442 4.194  -4.955 4.843  1.695  H14  2AH 60 
2AH H241 1H24 H 0 0 N N N 12.904 22.947 7.221  -4.726 -1.481 0.543  H241 2AH 61 
2AH H242 2H24 H 0 0 N N N 14.061 24.404 7.150  -5.408 0.044  -0.071 H242 2AH 62 
2AH H26  H26  H 0 1 N N N 13.282 21.194 8.657  -4.521 -3.396 -0.870 H26  2AH 63 
2AH H27  H27  H 0 1 N N N 14.749 20.018 10.312 -5.179 -4.529 -2.954 H27  2AH 64 
2AH H28  H28  H 0 1 N N N 17.125 20.771 10.633 -6.143 -3.230 -4.811 H28  2AH 65 
2AH H29  H29  H 0 1 N N N 18.029 22.696 9.299  -6.448 -0.797 -4.582 H29  2AH 66 
2AH H30  H30  H 0 1 N N N 16.561 23.880 7.641  -5.793 0.336  -2.496 H30  2AH 67 
2AH H36  H36  H 0 1 N N N 15.172 24.054 4.189  -2.557 1.365  -1.319 H36  2AH 68 
2AH H411 1H41 H 0 0 N N N 12.240 22.475 5.254  -2.552 -1.753 -1.723 H411 2AH 69 
2AH H412 2H41 H 0 0 N N N 13.329 22.751 3.600  -2.414 -2.110 0.016  H412 2AH 70 
2AH H43  H43  H 0 1 N N N 11.510 25.783 5.090  -0.105 -2.641 -1.015 H43  2AH 71 
2AH H441 1H44 H 0 0 N N N 11.822 22.635 2.671  -0.667 -1.314 -2.766 H441 2AH 72 
2AH H442 2H44 H 0 0 N N N 11.621 24.375 2.152  -1.386 0.289  -2.481 H442 2AH 73 
2AH H47  H47  H 0 1 N N N 10.272 26.657 6.375  1.746  -3.572 0.167  H47  2AH 74 
2AH H491 1H49 H 0 0 N N N 7.945  27.367 8.145  -0.320 -2.222 2.921  H491 2AH 75 
2AH H492 2H49 H 0 0 N N N 9.513  28.209 8.391  -0.400 -3.730 3.864  H492 2AH 76 
2AH H493 3H49 H 0 0 N N N 8.729  27.353 9.761  1.122  -2.810 3.783  H493 2AH 77 
2AH H501 1H50 H 0 0 N N N 11.242 25.270 9.574  -0.310 -4.874 0.321  H501 2AH 78 
2AH H502 2H50 H 0 0 N N N 11.131 27.063 9.524  -1.132 -5.114 1.881  H502 2AH 79 
2AH H503 3H50 H 0 0 N N N 11.824 26.167 8.130  -1.254 -3.549 1.043  H503 2AH 80 
2AH H51  H51  H 0 1 N N N 7.782  24.909 6.506  2.689  -1.707 2.207  H51  2AH 81 
2AH H79  H79  H 0 1 N N N 9.474  25.329 1.940  1.704  -1.640 -2.678 H79  2AH 82 
2AH H80  H80  H 0 1 N N N 6.977  25.098 2.043  3.944  -0.627 -2.776 H80  2AH 83 
2AH H82  H82  H 0 1 N N N 9.922  21.513 3.974  0.012  2.157  -1.718 H82  2AH 84 
2AH H83  H83  H 0 1 N N N 7.430  21.286 4.091  2.245  3.185  -1.805 H83  2AH 85 
2AH H911 1H91 H 0 0 N N N 4.706  26.730 3.991  6.406  -3.944 1.379  H911 2AH 86 
2AH H912 2H91 H 0 0 N N N 6.229  27.419 3.332  6.868  -3.280 2.964  H912 2AH 87 
2AH H913 3H91 H 0 0 N N N 5.467  28.149 4.786  5.840  -4.730 2.872  H913 2AH 88 
2AH H921 1H92 H 0 0 N N N 7.940  25.278 9.359  2.383  -4.759 2.940  H921 2AH 89 
2AH H922 2H92 H 0 0 N N N 9.499  24.512 9.820  0.909  -5.746 3.080  H922 2AH 90 
2AH H923 3H92 H 0 0 N N N 8.719  24.093 8.256  1.789  -5.675 1.534  H923 2AH 91 
2AH H93  H93  H 0 1 N N N 1.596  22.817 3.387  8.078  3.476  -2.467 H93  2AH 92 
2AH H94  H94  H 0 1 N N N 3.028  21.011 4.358  6.169  4.762  -3.405 H94  2AH 93 
2AH H95  H95  H 0 1 N N N 5.521  21.152 4.229  3.900  3.757  -3.323 H95  2AH 94 
2AH H98  H98  H 0 1 N N N 2.667  24.787 2.273  7.674  1.256  -1.487 H98  2AH 95 
# 
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 
2AH C1  C2   SING N N 1  
2AH C1  C24  SING N N 2  
2AH C1  O36  SING N N 3  
2AH C1  C41  SING N N 4  
2AH C2  O3   DOUB N N 5  
2AH C2  N4   SING N N 6  
2AH N4  C5   SING N N 7  
2AH N4  H4   SING N N 8  
2AH C5  C6   SING N N 9  
2AH C5  C13  SING N N 10 
2AH C5  H5   SING N N 11 
2AH C6  C7   DOUB Y N 12 
2AH C6  C11  SING Y N 13 
2AH C7  C8   SING Y N 14 
2AH C7  H7   SING N N 15 
2AH C8  C9   DOUB Y N 16 
2AH C8  H8   SING N N 17 
2AH C9  C10  SING Y N 18 
2AH C9  H9   SING N N 19 
2AH C10 C11  DOUB Y N 20 
2AH C10 H10  SING N N 21 
2AH C11 C12  SING N N 22 
2AH C12 C13  SING N N 23 
2AH C12 H121 SING N N 24 
2AH C12 H122 SING N N 25 
2AH C13 O14  SING N N 26 
2AH C13 H13  SING N N 27 
2AH O14 H14  SING N N 28 
2AH C24 C25  SING N N 29 
2AH C24 H241 SING N N 30 
2AH C24 H242 SING N N 31 
2AH C25 C26  DOUB Y N 32 
2AH C25 C30  SING Y N 33 
2AH C26 C27  SING Y N 34 
2AH C26 H26  SING N N 35 
2AH C27 C28  DOUB Y N 36 
2AH C27 H27  SING N N 37 
2AH C28 C29  SING Y N 38 
2AH C28 H28  SING N N 39 
2AH C29 C30  DOUB Y N 40 
2AH C29 H29  SING N N 41 
2AH C30 H30  SING N N 42 
2AH O36 H36  SING N N 43 
2AH C41 N42  SING N N 44 
2AH C41 H411 SING N N 45 
2AH C41 H412 SING N N 46 
2AH N42 N43  SING N N 47 
2AH N42 C44  SING N N 48 
2AH N43 C45  SING N N 49 
2AH N43 H43  SING N N 50 
2AH C44 C78  SING N N 51 
2AH C44 H441 SING N N 52 
2AH C44 H442 SING N N 53 
2AH C45 O46  DOUB N N 54 
2AH C45 C47  SING N N 55 
2AH C47 C48  SING N N 56 
2AH C47 N51  SING N N 57 
2AH C47 H47  SING N N 58 
2AH C48 C49  SING N N 59 
2AH C48 C50  SING N N 60 
2AH C48 C92  SING N N 61 
2AH C49 H491 SING N N 62 
2AH C49 H492 SING N N 63 
2AH C49 H493 SING N N 64 
2AH C50 H501 SING N N 65 
2AH C50 H502 SING N N 66 
2AH C50 H503 SING N N 67 
2AH N51 C54  SING N N 68 
2AH N51 H51  SING N N 69 
2AH C54 O55  DOUB N N 70 
2AH C54 O56  SING N N 71 
2AH O56 C91  SING N N 72 
2AH C78 C79  DOUB Y N 73 
2AH C78 C82  SING Y N 74 
2AH C79 C80  SING Y N 75 
2AH C79 H79  SING N N 76 
2AH C80 C81  DOUB Y N 77 
2AH C80 H80  SING N N 78 
2AH C81 C83  SING Y N 79 
2AH C81 C96  SING N N 80 
2AH C82 C83  DOUB Y N 81 
2AH C82 H82  SING N N 82 
2AH C83 H83  SING N N 83 
2AH C91 H911 SING N N 84 
2AH C91 H912 SING N N 85 
2AH C91 H913 SING N N 86 
2AH C92 H921 SING N N 87 
2AH C92 H922 SING N N 88 
2AH C92 H923 SING N N 89 
2AH C93 C94  DOUB Y N 90 
2AH C93 C98  SING Y N 91 
2AH C93 H93  SING N N 92 
2AH C94 C95  SING Y N 93 
2AH C94 H94  SING N N 94 
2AH C95 C96  DOUB Y N 95 
2AH C95 H95  SING N N 96 
2AH C96 N97  SING Y N 97 
2AH N97 C98  DOUB Y N 98 
2AH C98 H98  SING N N 99 
# 
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 
2AH SMILES           ACDLabs              10.04 O=C(NC2c1ccccc1CC2O)C(O)(Cc3ccccc3)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc5ccc(c4ncccc4)cc5 
2AH InChI            InChI                1.02b 
;InChI=1/C39H45N5O6/c1-38(2,3)34(42-37(48)50-4)35(46)43-44(24-27-17-19-28(20-18-27)31-16-10-11-21-40-31)25-39(49,23-26-12-6-5-7-13-26)36(47)41-33-30-15-9-8-14-29(30)22-32(33)45/h5-21,32-34,45,49H,22-25H2,1-4H3,(H,41,47)(H,42,48)(H,43,46)/t32-,33+,34-,39+/m1/s1/f/h41-43H
;
2AH InChIKey         InChI                1.02b SIDPAUALBWQCMI-GHFOWILTDA 
2AH SMILES_CANONICAL CACTVS               3.341 COC(=O)N[C@H](C(=O)NN(Cc1ccc(cc1)c2ccccn2)C[C@@](O)(Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45)C(C)(C)C 
2AH SMILES           CACTVS               3.341 COC(=O)N[CH](C(=O)NN(Cc1ccc(cc1)c2ccccn2)C[C](O)(Cc3ccccc3)C(=O)N[CH]4[CH](O)Cc5ccccc45)C(C)(C)C 
2AH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)[C@@H](C(=O)N[N@](Cc1ccc(cc1)c2ccccn2)C[C@@](Cc3ccccc3)(C(=O)N[C@H]4c5ccccc5C[C@H]4O)O)NC(=O)OC 
2AH SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)C(C(=O)NN(Cc1ccc(cc1)c2ccccn2)CC(Cc3ccccc3)(C(=O)NC4c5ccccc5CC4O)O)NC(=O)OC 
# 
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 
2AH "SYSTEMATIC NAME" ACDLabs              10.04 
"methyl [(1S)-1-({2-[(2S)-2-benzyl-2-hydroxy-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-3-oxopropyl]-2-(4-pyridin-2-ylbenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name)" 
2AH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"methyl N-[(2S)-1-[2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-(phenylmethyl)propyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate"  
# 
