data_1AH
# 
_chem_comp.id                                    1AH 
_chem_comp.name                                  3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H41 Br N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-07 
_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                        681.617 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1AH 
_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        2CEJ 
_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 
1AH C23  C23  C  0 1 Y N N 14.799 22.114 7.909  3.423  -0.482 2.706  C23  1AH 1  
1AH C24  C24  C  0 1 Y N N 14.284 20.972 8.623  4.193  -1.528 2.232  C24  1AH 2  
1AH C25  C25  C  0 1 Y N N 15.158 20.161 9.424  4.963  -2.271 3.108  C25  1AH 3  
1AH C26  C26  C  0 1 Y N N 16.557 20.490 9.516  4.963  -1.968 4.457  C26  1AH 4  
1AH C27  C27  C  0 1 Y N N 17.077 21.627 8.810  4.193  -0.922 4.930  C27  1AH 5  
1AH C28  C28  C  0 1 Y N N 16.208 22.441 8.008  3.427  -0.176 4.054  C28  1AH 6  
1AH C33  C33  C  0 1 Y N N 9.827  23.791 2.881  -0.906 -2.706 -0.467 C33  1AH 7  
1AH C34  C34  C  0 1 Y N N 10.345 24.512 1.769  -1.543 -2.251 -1.606 C34  1AH 8  
1AH C35  C35  C  0 1 Y N N 9.482  25.357 1.020  -2.911 -2.053 -1.600 C35  1AH 9  
1AH C36  C36  C  0 1 Y N N 8.105  25.473 1.393  -3.642 -2.310 -0.455 C36  1AH 10 
1AH C37  C37  C  0 1 Y N N 7.587  24.740 2.503  -3.004 -2.765 0.685  C37  1AH 11 
1AH C38  C38  C  0 1 Y N N 8.448  23.898 3.248  -1.637 -2.968 0.677  C38  1AH 12 
1AH C32  C32  C  0 1 N N N 10.749 22.935 3.671  0.586  -2.922 -0.473 C32  1AH 13 
1AH C7   C7   C  0 1 N N N 5.546  27.289 4.617  2.895  4.400  -3.306 C7   1AH 14 
1AH C4   C4   C  0 1 N N N 12.690 22.649 4.639  1.013  -1.587 1.422  C4   1AH 15 
1AH O3   O3   O  0 1 N N N 8.266  27.663 5.184  1.583  2.107  -2.810 O3   1AH 16 
1AH N1   N1   N  0 1 N N N 8.298  25.779 6.446  3.381  0.916  -2.283 N1   1AH 17 
1AH C22  C22  C  0 1 N N N 13.867 22.952 7.024  2.584  0.328  1.752  C22  1AH 18 
1AH O6   O6   O  0 1 N N N 14.936 23.526 4.914  0.671  0.019  3.196  O6   1AH 19 
1AH O8   O8   O  0 1 N N N 6.344  26.427 5.432  3.533  3.163  -2.892 O8   1AH 20 
1AH C10  C10  C  0 1 N N N 14.426 21.156 5.209  0.275  0.732  0.941  C10  1AH 21 
1AH O11  O11  O  0 1 N N N 13.545 20.282 5.137  -0.116 0.288  -0.118 O11  1AH 22 
1AH N12  N12  N  0 1 N N N 15.720 20.804 5.114  -0.050 1.987  1.307  N12  1AH 23 
1AH C51  C51  C  0 1 N N S 16.128 19.405 4.948  -0.875 2.817  0.425  C51  1AH 24 
1AH C52  C52  C  0 1 Y N N 16.105 18.857 3.546  -2.344 2.585  0.710  C52  1AH 25 
1AH C57  C57  C  0 1 Y N N 17.128 17.901 3.423  -3.009 3.798  0.743  C57  1AH 26 
1AH C53  C53  C  0 1 Y N N 15.243 19.178 2.447  -3.043 1.411  0.926  C53  1AH 27 
1AH C54  C54  C  0 1 Y N N 15.452 18.497 1.201  -4.401 1.445  1.172  C54  1AH 28 
1AH C55  C55  C  0 1 Y N N 16.502 17.521 1.081  -5.066 2.656  1.204  C55  1AH 29 
1AH C59  C59  C  0 1 N N R 17.564 19.104 5.434  -0.636 4.313  0.719  C59  1AH 30 
1AH O60  O60  O  0 1 N N N 18.493 20.060 4.925  -0.217 4.505  2.072  O60  1AH 31 
1AH C30  C30  C  0 1 N N N 7.658  26.668 5.665  2.789  2.064  -2.667 C30  1AH 32 
1AH C56  C56  C  0 1 Y N N 17.353 17.211 2.198  -4.371 3.830  0.989  C56  1AH 33 
1AH C58  C58  C  0 1 N N N 17.882 17.764 4.734  -2.033 4.925  0.480  C58  1AH 34 
1AH C41  C41  C  0 1 N N S 9.718  25.797 6.850  2.572  -0.280 -2.038 C41  1AH 35 
1AH C42  C42  C  0 1 N N N 9.800  26.062 8.398  2.335  -1.016 -3.359 C42  1AH 36 
1AH C43  C43  C  0 1 N N N 9.151  27.414 8.814  3.681  -1.346 -4.007 C43  1AH 37 
1AH C1   C1   C  0 1 N N S 13.990 22.640 5.481  1.124  -0.121 1.848  C1   1AH 38 
1AH C44  C44  C  0 1 N N N 11.242 26.095 8.925  1.567  -2.311 -3.091 C44  1AH 39 
1AH C45  C45  C  0 1 N N N 10.379 24.488 6.321  3.296  -1.190 -1.080 C45  1AH 40 
1AH N24  N24  N  0 1 N N N 11.775 23.709 4.438  1.260  -1.697 -0.022 N24  1AH 41 
1AH O46  O46  O  0 1 N N N 10.015 23.391 6.738  4.505  -1.276 -1.122 O46  1AH 42 
1AH N47  N47  N  0 1 N N N 11.360 24.631 5.395  2.601  -1.908 -0.175 N47  1AH 43 
1AH BR   BR   BR 0 0 N N N 6.972  26.617 0.419  -5.514 -2.040 -0.447 BR   1AH 44 
1AH C86  C86  C  0 1 N N N 9.024  24.956 9.137  1.521  -0.125 -4.300 C86  1AH 45 
1AH H24  H24  H  0 1 N N N 13.235 20.725 8.555  4.193  -1.765 1.179  H24  1AH 46 
1AH H25  H25  H  0 1 N N N 14.767 19.306 9.956  5.564  -3.089 2.738  H25  1AH 47 
1AH H26  H26  H  0 1 N N N 17.216 19.881 10.117 5.563  -2.549 5.141  H26  1AH 48 
1AH H27  H27  H  0 1 N N N 18.127 21.871 8.883  4.193  -0.685 5.984  H27  1AH 49 
1AH H28  H28  H  0 1 N N N 16.603 23.296 7.479  2.826  0.642  4.424  H28  1AH 50 
1AH H34  H34  H  0 1 N N N 11.386 24.418 1.496  -0.972 -2.050 -2.500 H34  1AH 51 
1AH H35  H35  H  0 1 N N N 9.863  25.909 0.174  -3.409 -1.698 -2.490 H35  1AH 52 
1AH H37  H37  H  0 1 N N N 6.545  24.827 2.773  -3.574 -2.966 1.580  H37  1AH 53 
1AH H38  H38  H  0 1 N N N 8.066  23.339 4.089  -1.139 -3.324 1.567  H38  1AH 54 
1AH H321 1H32 H  0 0 N N N 11.290 22.296 2.958  0.913  -3.166 -1.484 H321 1AH 55 
1AH H322 2H32 H  0 0 N N N 10.149 22.357 4.389  0.837  -3.743 0.198  H322 1AH 56 
1AH H7C1 1H7C H  0 0 N N N 4.596  26.789 4.376  3.652  5.172  -3.439 H7C1 1AH 57 
1AH H7C2 2H7C H  0 0 N N N 6.087  27.518 3.687  2.369  4.240  -4.248 H7C2 1AH 58 
1AH H7C3 3H7C H  0 0 N N N 5.341  28.223 5.161  2.184  4.715  -2.542 H7C3 1AH 59 
1AH H4C1 1H4C H  0 0 N N N 12.068 22.002 5.275  0.012  -1.956 1.649  H4C1 1AH 60 
1AH H4C2 2H4C H  0 0 N N N 13.040 22.416 3.623  1.750  -2.180 1.963  H4C2 1AH 61 
1AH H1   H1   H  0 1 N N N 7.749  25.019 6.793  4.344  0.881  -2.169 H1   1AH 62 
1AH H221 1H22 H  0 0 N N N 14.156 24.004 7.161  2.944  0.177  0.734  H221 1AH 63 
1AH H222 2H22 H  0 0 N N N 12.831 22.744 7.330  2.657  1.384  2.010  H222 1AH 64 
1AH H6   H6   H  0 1 N N N 14.688 23.725 4.019  -0.223 -0.348 3.230  H6   1AH 65 
1AH H12  H12  H  0 1 N N N 16.422 21.514 5.158  0.263  2.342  2.154  H12  1AH 66 
1AH H51  H51  H  0 1 N N N 15.353 18.923 5.562  -0.652 2.596  -0.619 H51  1AH 67 
1AH H53  H53  H  0 1 N N N 14.458 19.912 2.553  -2.524 0.464  0.902  H53  1AH 68 
1AH H54  H54  H  0 1 N N N 14.821 18.717 0.353  -4.943 0.526  1.340  H54  1AH 69 
1AH H55  H55  H  0 1 N N N 16.653 17.014 0.139  -6.129 2.684  1.396  H55  1AH 70 
1AH H59  H59  H  0 1 N N N 17.634 19.107 6.532  0.094  4.732  0.026  H59  1AH 71 
1AH H60  H60  H  0 1 N N N 18.699 20.693 5.602  -0.085 5.455  2.191  H60  1AH 72 
1AH H56  H56  H  0 1 N N N 18.140 16.476 2.110  -4.892 4.776  1.014  H56  1AH 73 
1AH H581 1H58 H  0 0 N N N 18.959 17.581 4.604  -2.209 5.747  1.174  H581 1AH 74 
1AH H582 2H58 H  0 0 N N N 17.535 16.901 5.320  -2.123 5.271  -0.549 H582 1AH 75 
1AH H41  H41  H  0 1 N N N 10.301 26.617 6.404  1.613  0.012  -1.608 H41  1AH 76 
1AH H431 1H43 H  0 0 N N N 8.182  27.527 8.306  4.224  -2.052 -3.378 H431 1AH 77 
1AH H432 2H43 H  0 0 N N N 9.815  28.243 8.526  3.513  -1.788 -4.989 H432 1AH 78 
1AH H433 3H43 H  0 0 N N N 8.998  27.428 9.903  4.266  -0.432 -4.115 H433 1AH 79 
1AH H441 1H44 H  0 0 N N N 11.426 25.205 9.544  0.679  -2.091 -2.498 H441 1AH 80 
1AH H442 2H44 H  0 0 N N N 11.390 27.001 9.531  1.269  -2.760 -4.038 H442 1AH 81 
1AH H443 3H44 H  0 0 N N N 11.943 26.103 8.077  2.205  -3.006 -2.545 H443 1AH 82 
1AH H47  H47  H  0 1 N N N 11.844 25.506 5.400  3.052  -2.574 0.366  H47  1AH 83 
1AH H861 1H86 H  0 0 N N N 8.063  25.357 9.492  2.068  0.798  -4.491 H861 1AH 84 
1AH H862 2H86 H  0 0 N N N 9.615  24.605 9.996  1.352  -0.649 -5.241 H862 1AH 85 
1AH H863 3H86 H  0 0 N N N 8.839  24.116 8.451  0.562  0.110  -3.838 H863 1AH 86 
# 
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 
1AH C23 C24  DOUB Y N 1  
1AH C23 C28  SING Y N 2  
1AH C23 C22  SING N N 3  
1AH C24 C25  SING Y N 4  
1AH C24 H24  SING N N 5  
1AH C25 C26  DOUB Y N 6  
1AH C25 H25  SING N N 7  
1AH C26 C27  SING Y N 8  
1AH C26 H26  SING N N 9  
1AH C27 C28  DOUB Y N 10 
1AH C27 H27  SING N N 11 
1AH C28 H28  SING N N 12 
1AH C33 C34  DOUB Y N 13 
1AH C33 C38  SING Y N 14 
1AH C33 C32  SING N N 15 
1AH C34 C35  SING Y N 16 
1AH C34 H34  SING N N 17 
1AH C35 C36  DOUB Y N 18 
1AH C35 H35  SING N N 19 
1AH C36 C37  SING Y N 20 
1AH C36 BR   SING N N 21 
1AH C37 C38  DOUB Y N 22 
1AH C37 H37  SING N N 23 
1AH C38 H38  SING N N 24 
1AH C32 N24  SING N N 25 
1AH C32 H321 SING N N 26 
1AH C32 H322 SING N N 27 
1AH C7  O8   SING N N 28 
1AH C7  H7C1 SING N N 29 
1AH C7  H7C2 SING N N 30 
1AH C7  H7C3 SING N N 31 
1AH C4  C1   SING N N 32 
1AH C4  N24  SING N N 33 
1AH C4  H4C1 SING N N 34 
1AH C4  H4C2 SING N N 35 
1AH O3  C30  DOUB N N 36 
1AH N1  C30  SING N N 37 
1AH N1  C41  SING N N 38 
1AH N1  H1   SING N N 39 
1AH C22 C1   SING N N 40 
1AH C22 H221 SING N N 41 
1AH C22 H222 SING N N 42 
1AH O6  C1   SING N N 43 
1AH O6  H6   SING N N 44 
1AH O8  C30  SING N N 45 
1AH C10 O11  DOUB N N 46 
1AH C10 N12  SING N N 47 
1AH C10 C1   SING N N 48 
1AH N12 C51  SING N N 49 
1AH N12 H12  SING N N 50 
1AH C51 C52  SING N N 51 
1AH C51 C59  SING N N 52 
1AH C51 H51  SING N N 53 
1AH C52 C57  DOUB Y N 54 
1AH C52 C53  SING Y N 55 
1AH C57 C56  SING Y N 56 
1AH C57 C58  SING N N 57 
1AH C53 C54  DOUB Y N 58 
1AH C53 H53  SING N N 59 
1AH C54 C55  SING Y N 60 
1AH C54 H54  SING N N 61 
1AH C55 C56  DOUB Y N 62 
1AH C55 H55  SING N N 63 
1AH C59 O60  SING N N 64 
1AH C59 C58  SING N N 65 
1AH C59 H59  SING N N 66 
1AH O60 H60  SING N N 67 
1AH C56 H56  SING N N 68 
1AH C58 H581 SING N N 69 
1AH C58 H582 SING N N 70 
1AH C41 C42  SING N N 71 
1AH C41 C45  SING N N 72 
1AH C41 H41  SING N N 73 
1AH C42 C43  SING N N 74 
1AH C42 C44  SING N N 75 
1AH C42 C86  SING N N 76 
1AH C43 H431 SING N N 77 
1AH C43 H432 SING N N 78 
1AH C43 H433 SING N N 79 
1AH C44 H441 SING N N 80 
1AH C44 H442 SING N N 81 
1AH C44 H443 SING N N 82 
1AH C45 O46  DOUB N N 83 
1AH C45 N47  SING N N 84 
1AH N24 N47  SING N N 85 
1AH N47 H47  SING N N 86 
1AH C86 H861 SING N N 87 
1AH C86 H862 SING N N 88 
1AH C86 H863 SING N N 89 
# 
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 
1AH SMILES           ACDLabs              10.04 Brc1ccc(cc1)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)CC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4 
1AH InChI            InChI                1.02b 
InChI=1/C34H41BrN4O6/c1-33(2,3)29(37-32(43)45-4)30(41)38-39(20-23-14-16-25(35)17-15-23)21-34(44,19-22-10-6-5-7-11-22)31(42)36-28-26-13-9-8-12-24(26)18-27(28)40/h5-17,27-29,40,44H,18-21H2,1-4H3,(H,36,42)(H,37,43)(H,38,41)/t27-,28+,29-,34+/m1/s1/f/h36-38H 
1AH InChIKey         InChI                1.02b JTIFBCHFPVQSEH-MJYIPGBEDK 
1AH SMILES_CANONICAL CACTVS               3.341 COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)C(C)(C)C 
1AH SMILES           CACTVS               3.341 COC(=O)N[CH](C(=O)NN(Cc1ccc(Br)cc1)C[C](O)(Cc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)C(C)(C)C 
1AH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)[C@@H](C(=O)N[N@](Cc1ccc(cc1)Br)C[C@@](Cc2ccccc2)(C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)NC(=O)OC 
1AH SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)C(C(=O)NN(Cc1ccc(cc1)Br)CC(Cc2ccccc2)(C(=O)NC3c4ccccc4CC3O)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 
1AH "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-bromobenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name)" 
1AH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-(phenylmethyl)propyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate"  
# 
