data_HH1
# 
_chem_comp.id                                    HH1 
_chem_comp.name                                  "(3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(2R)-4-[(1S,3S)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H41 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-10-19 
_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                        623.738 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HH1 
_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        2BBB 
_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 
HH1 O01  O01  O 0 1 N N N 12.876 22.932 4.310  -5.190 -1.541 -0.075 O01  HH1 1  
HH1 C02  C02  C 0 1 N N N 13.904 22.352 4.925  -4.262 -0.592 -0.302 C02  HH1 2  
HH1 O03  O03  O 0 1 N N N 14.941 22.919 5.139  -4.467 0.272  -1.131 O03  HH1 3  
HH1 NP4  NP4  N 0 1 N N N 13.654 21.086 5.295  -3.105 -0.602 0.390  NP4  HH1 4  
HH1 C05  C05  C 0 1 N N S 14.596 20.324 6.132  -2.095 0.431  0.143  C05  HH1 5  
HH1 C06  C06  C 0 1 N N S 15.271 19.206 5.324  -0.715 -0.103 0.531  C06  HH1 6  
HH1 O07  O07  O 0 1 N N N 14.359 18.397 4.768  -0.711 -0.452 1.917  O07  HH1 7  
HH1 C08  C08  C 0 1 N N N 16.156 19.797 4.221  -0.393 -1.342 -0.308 C08  HH1 8  
HH1 C09  C09  C 0 1 N N S 17.545 19.116 4.128  1.035  -1.803 -0.010 C09  HH1 9  
HH1 C10  C10  C 0 1 N N N 18.283 19.459 2.827  1.396  -3.014 -0.872 C10  HH1 10 
HH1 C11  C11  C 0 1 Y N N 19.654 18.861 2.638  2.777  -3.496 -0.508 C11  HH1 11 
HH1 C12  C12  C 0 1 Y N N 19.744 17.586 1.940  3.882  -2.994 -1.170 C12  HH1 12 
HH1 C13  C13  C 0 1 Y N N 21.034 16.962 1.749  5.148  -3.433 -0.832 C13  HH1 13 
HH1 C14  C14  C 0 1 Y N N 22.207 17.645 2.272  5.309  -4.381 0.161  C14  HH1 14 
HH1 C15  C15  C 0 1 Y N N 22.130 18.928 2.971  4.204  -4.887 0.819  C15  HH1 15 
HH1 C16  C16  C 0 1 Y N N 20.836 19.564 3.147  2.938  -4.445 0.484  C16  HH1 16 
HH1 C17  C17  C 0 1 N N N 18.386 19.458 5.379  2.012  -0.667 -0.241 C17  HH1 17 
HH1 O18  O18  O 0 1 N N N 18.781 20.550 5.671  2.227  -0.081 -1.283 O18  HH1 18 
HH1 C19  C19  C 0 1 N N S 19.438 18.228 7.456  3.677  0.600  1.268  C19  HH1 19 
HH1 C20  C20  C 0 1 N N N 20.995 18.371 7.361  3.130  2.008  0.950  C20  HH1 20 
HH1 C49  C49  C 0 1 N N N 21.538 16.487 5.656  3.978  3.716  -0.701 C49  HH1 21 
HH1 C22  C22  C 0 1 N N R 21.612 16.966 7.132  4.377  2.732  0.401  C22  HH1 22 
HH1 C23  C23  C 0 1 Y N N 20.666 16.215 7.970  5.256  1.637  -0.166 C23  HH1 23 
HH1 C24  C24  C 0 1 Y N N 20.930 14.941 8.615  6.319  1.705  -1.049 C24  HH1 24 
HH1 C25  C25  C 0 1 Y N N 19.852 14.399 9.409  6.980  0.554  -1.432 C25  HH1 25 
HH1 C26  C26  C 0 1 Y N N 18.593 15.087 9.551  6.577  -0.671 -0.934 C26  HH1 26 
HH1 C27  C27  C 0 1 Y N N 18.324 16.355 8.908  5.515  -0.742 -0.054 C27  HH1 27 
HH1 C28  C28  C 0 1 Y N N 19.415 16.905 8.127  4.851  0.411  0.332  C28  HH1 28 
HH1 N29  N29  N 0 1 N N N 17.490 17.678 4.315  1.186  -2.123 1.418  N29  HH1 29 
HH1 C30  C30  C 0 1 N N N 18.116 17.099 5.381  2.127  -1.287 1.929  C30  HH1 30 
HH1 C35  C35  C 0 1 N N N 18.691 18.231 6.125  2.622  -0.443 1.003  C35  HH1 31 
HH1 C36  C36  C 0 1 N N N 13.832 19.733 7.335  -2.417 1.669  0.982  C36  HH1 32 
HH1 C37  C37  C 0 1 Y N N 13.294 20.830 8.229  -3.720 2.267  0.517  C37  HH1 33 
HH1 C38  C38  C 0 1 Y N N 14.256 21.530 9.087  -3.723 3.229  -0.476 C38  HH1 34 
HH1 C39  C39  C 0 1 Y N N 13.780 22.622 9.916  -4.919 3.774  -0.906 C39  HH1 35 
HH1 C40  C40  C 0 1 Y N N 12.367 22.977 9.837  -6.110 3.363  -0.337 C40  HH1 36 
HH1 C41  C41  C 0 1 Y N N 11.397 22.249 9.031  -6.106 2.404  0.659  C41  HH1 37 
HH1 C42  C42  C 0 1 Y N N 11.871 21.147 8.210  -4.911 1.857  1.086  C42  HH1 38 
HH1 C44  C44  C 0 1 N N S 13.037 24.334 3.977  -6.435 -1.531 -0.821 C44  HH1 39 
HH1 C45  C45  C 0 1 N N N 11.714 24.945 3.490  -7.527 -0.764 -0.041 C45  HH1 40 
HH1 O46  O46  O 0 1 N N N 11.453 24.364 2.183  -8.745 -1.503 -0.292 O46  HH1 41 
HH1 C47  C47  C 0 1 N N N 12.708 24.205 1.501  -8.366 -2.895 -0.234 C47  HH1 42 
HH1 C48  C48  C 0 1 N N N 13.683 24.488 2.623  -7.000 -2.963 -0.952 C48  HH1 43 
HH1 C1   C1   C 0 1 N N N 21.878 15.004 5.497  3.140  4.820  -0.109 C1   HH1 44 
HH1 N1   N1   N 0 1 N N N 23.132 14.629 5.826  2.575  5.742  -0.913 N1   HH1 45 
HH1 O2   O2   O 0 1 N N N 21.027 14.214 5.092  2.975  4.878  1.091  O2   HH1 46 
HH1 HP4  HP4  H 0 1 N N N 12.770 20.712 4.948  -2.941 -1.292 1.052  HP4  HH1 47 
HH1 H05  H05  H 0 1 N N N 15.397 21.008 6.495  -2.098 0.697  -0.914 H05  HH1 48 
HH1 H06  H06  H 0 1 N N N 15.900 18.614 6.029  0.036  0.665  0.347  H06  HH1 49 
HH1 H07  H07  H 0 1 N N N 14.776 17.705 4.268  -1.388 -1.132 2.036  H07  HH1 50 
HH1 H081 1H08 H 0 0 N N N 15.634 19.772 3.236  -0.484 -1.098 -1.366 H081 HH1 51 
HH1 H082 2H08 H 0 0 N N N 16.261 20.900 4.343  -1.092 -2.141 -0.059 H082 HH1 52 
HH1 H101 1H10 H 0 0 N N N 17.639 19.196 1.954  0.675  -3.812 -0.698 H101 HH1 53 
HH1 H102 2H10 H 0 0 N N N 18.342 20.566 2.714  1.377  -2.730 -1.925 H102 HH1 54 
HH1 H12  H12  H 0 1 N N N 18.835 17.092 1.556  3.756  -2.253 -1.945 H12  HH1 55 
HH1 H13  H13  H 0 1 N N N 21.120 15.997 1.221  6.012  -3.037 -1.346 H13  HH1 56 
HH1 H14  H14  H 0 1 N N N 23.193 17.171 2.133  6.299  -4.726 0.423  H14  HH1 57 
HH1 H15  H15  H 0 1 N N N 23.040 19.412 3.362  4.330  -5.628 1.595  H15  HH1 58 
HH1 H16  H16  H 0 1 N N N 20.754 20.543 3.648  2.074  -4.841 0.999  H16  HH1 59 
HH1 H19  H19  H 0 1 N N N 18.919 19.074 7.965  4.008  0.548  2.305  H19  HH1 60 
HH1 H201 1H20 H 0 0 N N N 21.308 19.106 6.583  2.766  2.496  1.854  H201 HH1 61 
HH1 H202 2H20 H 0 0 N N N 21.430 18.888 8.247  2.347  1.958  0.193  H202 HH1 62 
HH1 H491 1H49 H 0 0 N N N 20.542 16.718 5.210  3.403  3.193  -1.465 H491 HH1 63 
HH1 H492 2H49 H 0 0 N N N 22.181 17.117 4.998  4.876  4.142  -1.150 H492 HH1 64 
HH1 H22  H22  H 0 1 N N N 22.699 16.879 7.364  4.896  3.255  1.205  H22  HH1 65 
HH1 H24  H24  H 0 1 N N N 21.893 14.415 8.508  6.634  2.662  -1.438 H24  HH1 66 
HH1 H25  H25  H 0 1 N N N 19.994 13.432 9.921  7.811  0.612  -2.120 H25  HH1 67 
HH1 H26  H26  H 0 1 N N N 17.807 14.626 10.173 7.093  -1.572 -1.232 H26  HH1 68 
HH1 H27  H27  H 0 1 N N N 17.352 16.867 9.006  5.202  -1.699 0.335  H27  HH1 69 
HH1 H29  H29  H 0 1 N N N 17.826 17.230 3.462  0.702  -2.807 1.905  H29  HH1 70 
HH1 H30  H30  H 0 1 N N N 18.148 16.015 5.584  2.442  -1.297 2.962  H30  HH1 71 
HH1 H361 1H36 H 0 0 N N N 13.025 19.036 7.007  -2.501 1.386  2.031  H361 HH1 72 
HH1 H362 2H36 H 0 0 N N N 14.459 19.009 7.905  -1.619 2.403  0.867  H362 HH1 73 
HH1 H38  H38  H 0 1 N N N 15.320 21.240 9.108  -2.793 3.550  -0.920 H38  HH1 74 
HH1 H39  H39  H 0 1 N N N 14.469 23.164 10.584 -4.922 4.522  -1.684 H39  HH1 75 
HH1 H40  H40  H 0 1 N N N 12.012 23.844 10.419 -7.044 3.791  -0.671 H40  HH1 76 
HH1 H41  H41  H 0 1 N N N 10.329 22.525 9.042  -7.036 2.084  1.104  H41  HH1 77 
HH1 H42  H42  H 0 1 N N N 11.168 20.566 7.588  -4.908 1.108  1.864  H42  HH1 78 
HH1 H44  H44  H 0 1 N N N 13.534 24.761 4.878  -6.287 -1.088 -1.806 H44  HH1 79 
HH1 H451 1H45 H 0 0 N N N 10.873 24.811 4.209  -7.298 -0.760 1.024  H451 HH1 80 
HH1 H452 2H45 H 0 0 N N N 11.715 26.060 3.486  -7.618 0.256  -0.414 H452 HH1 81 
HH1 H471 1H47 H 0 0 N N N 12.849 23.230 0.977  -9.100 -3.510 -0.756 H471 HH1 82 
HH1 H472 2H47 H 0 0 N N N 12.837 24.826 0.584  -8.267 -3.219 0.802  H472 HH1 83 
HH1 H481 1H48 H 0 0 N N N 14.153 25.492 2.509  -7.132 -3.227 -2.001 H481 HH1 84 
HH1 H482 2H48 H 0 0 N N N 14.597 23.856 2.535  -6.344 -3.679 -0.457 H482 HH1 85 
HH1 HN11 1HN1 H 0 0 N N N 23.837 15.284 6.161  2.036  6.453  -0.532 HN11 HH1 86 
HH1 HN12 2HN1 H 0 0 N N N 23.358 13.640 5.720  2.711  5.698  -1.872 HN12 HH1 87 
# 
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 
HH1 O01 C02  SING N N 1  
HH1 O01 C44  SING N N 2  
HH1 C02 O03  DOUB N N 3  
HH1 C02 NP4  SING N N 4  
HH1 NP4 C05  SING N N 5  
HH1 NP4 HP4  SING N N 6  
HH1 C05 C06  SING N N 7  
HH1 C05 C36  SING N N 8  
HH1 C05 H05  SING N N 9  
HH1 C06 O07  SING N N 10 
HH1 C06 C08  SING N N 11 
HH1 C06 H06  SING N N 12 
HH1 O07 H07  SING N N 13 
HH1 C08 C09  SING N N 14 
HH1 C08 H081 SING N N 15 
HH1 C08 H082 SING N N 16 
HH1 C09 C10  SING N N 17 
HH1 C09 C17  SING N N 18 
HH1 C09 N29  SING N N 19 
HH1 C10 C11  SING N N 20 
HH1 C10 H101 SING N N 21 
HH1 C10 H102 SING N N 22 
HH1 C11 C12  SING Y N 23 
HH1 C11 C16  DOUB Y N 24 
HH1 C12 C13  DOUB Y N 25 
HH1 C12 H12  SING N N 26 
HH1 C13 C14  SING Y N 27 
HH1 C13 H13  SING N N 28 
HH1 C14 C15  DOUB Y N 29 
HH1 C14 H14  SING N N 30 
HH1 C15 C16  SING Y N 31 
HH1 C15 H15  SING N N 32 
HH1 C16 H16  SING N N 33 
HH1 C17 O18  DOUB N N 34 
HH1 C17 C35  SING N N 35 
HH1 C19 C20  SING N N 36 
HH1 C19 C28  SING N N 37 
HH1 C19 C35  SING N N 38 
HH1 C19 H19  SING N N 39 
HH1 C20 C22  SING N N 40 
HH1 C20 H201 SING N N 41 
HH1 C20 H202 SING N N 42 
HH1 C49 C22  SING N N 43 
HH1 C49 C1   SING N N 44 
HH1 C49 H491 SING N N 45 
HH1 C49 H492 SING N N 46 
HH1 C22 C23  SING N N 47 
HH1 C22 H22  SING N N 48 
HH1 C23 C24  DOUB Y N 49 
HH1 C23 C28  SING Y N 50 
HH1 C24 C25  SING Y N 51 
HH1 C24 H24  SING N N 52 
HH1 C25 C26  DOUB Y N 53 
HH1 C25 H25  SING N N 54 
HH1 C26 C27  SING Y N 55 
HH1 C26 H26  SING N N 56 
HH1 C27 C28  DOUB Y N 57 
HH1 C27 H27  SING N N 58 
HH1 N29 C30  SING N N 59 
HH1 N29 H29  SING N N 60 
HH1 C30 C35  DOUB N N 61 
HH1 C30 H30  SING N N 62 
HH1 C36 C37  SING N N 63 
HH1 C36 H361 SING N N 64 
HH1 C36 H362 SING N N 65 
HH1 C37 C38  SING Y N 66 
HH1 C37 C42  DOUB Y N 67 
HH1 C38 C39  DOUB Y N 68 
HH1 C38 H38  SING N N 69 
HH1 C39 C40  SING Y N 70 
HH1 C39 H39  SING N N 71 
HH1 C40 C41  DOUB Y N 72 
HH1 C40 H40  SING N N 73 
HH1 C41 C42  SING Y N 74 
HH1 C41 H41  SING N N 75 
HH1 C42 H42  SING N N 76 
HH1 C44 C45  SING N N 77 
HH1 C44 C48  SING N N 78 
HH1 C44 H44  SING N N 79 
HH1 C45 O46  SING N N 80 
HH1 C45 H451 SING N N 81 
HH1 C45 H452 SING N N 82 
HH1 O46 C47  SING N N 83 
HH1 C47 C48  SING N N 84 
HH1 C47 H471 SING N N 85 
HH1 C47 H472 SING N N 86 
HH1 C48 H481 SING N N 87 
HH1 C48 H482 SING N N 88 
HH1 C1  N1   SING N N 89 
HH1 C1  O2   DOUB N N 90 
HH1 N1  HN11 SING N N 91 
HH1 N1  HN12 SING N N 92 
# 
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 
HH1 SMILES           ACDLabs              10.04 O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CC3(C(=O)C(=CN3)C5c4ccccc4C(CC(=O)N)C5)Cc6ccccc6 
HH1 InChI            InChI                1.02b 
;InChI=1/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30,32-33,39,41H,15-21,23H2,(H2,38,42)(H,40,44)/t26-,27+,30-,32+,33+,37+/m1/s1/f/h40H,38H2
;
HH1 InChIKey         InChI                1.02b SYNSHNDQFWMLJW-STVXBGKEDF 
HH1 SMILES_CANONICAL CACTVS               3.341 NC(=O)C[C@H]1C[C@@H](C2=CN[C@](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4)(Cc5ccccc5)C2=O)c6ccccc16 
HH1 SMILES           CACTVS               3.341 NC(=O)C[CH]1C[CH](C2=CN[C](C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CCOC4)(Cc5ccccc5)C2=O)c6ccccc16 
HH1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H]([C@H](C[C@]2(C(=O)C(=CN2)[C@@H]3C[C@@H](c4c3cccc4)CC(=O)N)Cc5ccccc5)O)NC(=O)O[C@H]6CCOC6 
HH1 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(C(CC2(C(=O)C(=CN2)C3CC(c4c3cccc4)CC(=O)N)Cc5ccccc5)O)NC(=O)OC6CCOC6 
# 
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 
HH1 "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-tetrahydrofuran-3-yl [(1S,2S)-3-{(2S)-4-[(1R,3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-1-benzyl-2-hydroxypropyl]carbamate" 
HH1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S)-oxolan-3-yl] N-[(2S,3S)-4-[(2S)-4-[(1R,3R)-3-(2-amino-2-oxo-ethyl)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2-(phenylmethyl)-1H-pyrrol-2-yl]-3-hydroxy-1-phenyl-butan-2-yl]carbamate"    
# 
