data_3NH
# 
_chem_comp.id                                    3NH 
_chem_comp.name                                  "(3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-AMINO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H43 N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-04-29 
_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                        629.743 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3NH 
_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        1NPA 
_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 
3NH O2   O2   O 0 1 N N N 8.249  28.863 3.762  6.366  -0.701 -3.159 O2   3NH 1  
3NH C1   C1   C 0 1 N N S 7.818  27.918 4.365  5.033  -0.185 -3.136 C1   3NH 2  
3NH O1   O1   O 0 1 N N N 8.576  27.284 5.255  4.310  -0.781 -2.057 O1   3NH 3  
3NH C20  C20  C 0 1 N N R 8.189  26.120 6.024  5.007  -0.442 -0.856 C20  3NH 4  
3NH C22  C22  C 0 1 N N N 7.444  26.654 7.260  6.001  -1.556 -0.465 C22  3NH 5  
3NH C23  C23  C 0 1 Y N N 8.637  27.161 8.010  5.227  -2.469 0.462  C23  3NH 6  
3NH C24  C24  C 0 1 Y N N 8.632  28.111 9.031  5.487  -3.769 0.864  C24  3NH 7  
3NH C25  C25  C 0 1 Y N N 9.822  28.370 9.688  4.626  -4.414 1.731  C25  3NH 8  
3NH C26  C26  C 0 1 Y N N 11.007 27.710 9.318  3.501  -3.761 2.199  C26  3NH 9  
3NH C27  C27  C 0 1 Y N N 11.011 26.775 8.276  3.240  -2.465 1.799  C27  3NH 10 
3NH C28  C28  C 0 1 Y N N 9.817  26.507 7.623  4.102  -1.816 0.930  C28  3NH 11 
3NH C19  C19  C 0 1 N N S 9.525  25.500 6.535  4.042  -0.414 0.348  C19  3NH 12 
3NH C35  C35  C 0 1 N N R 10.556 25.287 5.478  2.619  -0.092 -0.112 C35  3NH 13 
3NH C17  C17  C 0 1 N N N 10.904 23.989 4.999  1.736  0.260  1.076  C17  3NH 14 
3NH O18  O18  O 0 1 N N N 10.542 22.929 5.451  1.736  -0.261 2.165  O18  3NH 15 
3NH C09  C09  C 0 1 N N S 11.912 24.124 3.833  0.858  1.408  0.610  C09  3NH 16 
3NH N29  N29  N 0 1 N N N 12.173 25.564 3.821  1.205  1.685  -0.801 N29  3NH 17 
3NH C30  C30  C 0 1 N N N 11.270 26.157 4.797  2.600  1.201  -0.966 C30  3NH 18 
3NH C10  C10  C 0 1 N N N 11.270 23.545 2.554  1.121  2.650  1.463  C10  3NH 19 
3NH C11  C11  C 0 1 Y N N 9.845  24.049 2.393  2.552  3.088  1.286  C11  3NH 20 
3NH C12  C12  C 0 1 Y N N 9.655  25.268 1.757  2.882  3.987  0.289  C12  3NH 21 
3NH C13  C13  C 0 1 Y N N 8.414  25.791 1.575  4.195  4.388  0.127  C13  3NH 22 
3NH C14  C14  C 0 1 Y N N 7.339  25.114 2.052  5.178  3.891  0.962  C14  3NH 23 
3NH C15  C15  C 0 1 Y N N 7.524  23.888 2.686  4.848  2.993  1.959  C15  3NH 24 
3NH C16  C16  C 0 1 Y N N 8.764  23.348 2.870  3.534  2.595  2.124  C16  3NH 25 
3NH C08  C08  C 0 1 N N N 13.208 23.351 4.234  -0.615 1.007  0.714  C08  3NH 26 
3NH C06  C06  C 0 1 N N S 13.969 24.087 5.414  -0.875 -0.215 -0.169 C06  3NH 27 
3NH O07  O07  O 0 1 N N N 14.965 24.822 4.679  -0.672 0.136  -1.539 O07  3NH 28 
3NH C05  C05  C 0 1 N N S 14.683 23.101 6.360  -2.316 -0.689 0.029  C05  3NH 29 
3NH NP4  NP4  N 0 1 N N N 15.580 22.128 5.674  -3.239 0.387  -0.342 NP4  3NH 30 
3NH C02  C02  C 0 1 N N N 15.289 20.848 5.226  -4.476 0.426  0.190  C02  3NH 31 
3NH O03  O03  O 0 1 N N N 14.215 20.333 5.151  -4.827 -0.430 0.978  O03  3NH 32 
3NH O01  O01  O 0 1 N N N 16.359 20.230 4.858  -5.325 1.415  -0.150 O01  3NH 33 
3NH C44  C44  C 0 1 N N S 16.397 19.188 3.924  -6.658 1.458  0.424  C44  3NH 34 
3NH C45  C45  C 0 1 N N N 17.558 18.269 3.874  -7.667 0.740  -0.499 C45  3NH 35 
3NH O46  O46  O 0 1 N N N 17.844 18.428 2.515  -8.875 1.531  -0.407 O46  3NH 36 
3NH C47  C47  C 0 1 N N N 16.614 18.410 1.753  -8.433 2.906  -0.404 C47  3NH 37 
3NH C48  C48  C 0 1 N N N 15.514 18.835 2.758  -7.172 2.913  0.489  C48  3NH 38 
3NH C36  C36  C 0 1 N N N 15.481 23.750 7.490  -2.576 -1.911 -0.854 C36  3NH 39 
3NH C37  C37  C 0 1 Y N N 16.046 22.646 8.405  -3.954 -2.452 -0.570 C37  3NH 40 
3NH C38  C38  C 0 1 Y N N 15.137 21.896 9.169  -5.040 -1.990 -1.290 C38  3NH 41 
3NH C39  C39  C 0 1 Y N N 15.579 20.792 9.916  -6.304 -2.486 -1.029 C39  3NH 42 
3NH C40  C40  C 0 1 Y N N 16.933 20.434 9.964  -6.481 -3.445 -0.049 C40  3NH 43 
3NH C41  C41  C 0 1 Y N N 17.857 21.214 9.259  -5.395 -3.908 0.669  C41  3NH 44 
3NH C42  C42  C 0 1 Y N N 17.412 22.310 8.481  -4.131 -3.415 0.406  C42  3NH 45 
3NH N1   N1   N 0 1 N N N 6.548  27.557 4.316  5.075  1.272  -2.951 N1   3NH 46 
3NH HO2  HO2  H 0 1 N N N 7.708  29.316 3.126  6.768  -0.474 -2.310 HO2  3NH 47 
3NH H1   H1   H 0 1 N N N 8.078  27.622 3.322  4.537  -0.417 -4.078 H1   3NH 48 
3NH H20  H20  H 0 1 N N N 7.572  25.394 5.446  5.519  0.514  -0.964 H20  3NH 49 
3NH H221 1H22 H 0 0 N N N 6.782  25.935 7.797  6.324  -2.103 -1.351 H221 3NH 50 
3NH H222 2H22 H 0 0 N N N 6.621  27.383 7.074  6.860  -1.131 0.053  H222 3NH 51 
3NH H24  H24  H 0 1 N N N 7.709  28.645 9.312  6.366  -4.280 0.499  H24  3NH 52 
3NH H25  H25  H 0 1 N N N 9.826  29.106 10.510 4.832  -5.427 2.042  H25  3NH 53 
3NH H26  H26  H 0 1 N N N 11.947 27.929 9.853  2.827  -4.263 2.876  H26  3NH 54 
3NH H27  H27  H 0 1 N N N 11.938 26.259 7.975  2.361  -1.955 2.165  H27  3NH 55 
3NH H19  H19  H 0 1 N N N 9.494  24.446 6.897  4.375  0.316  1.086  H19  3NH 56 
3NH H35  H35  H 0 1 N N N 10.032 25.867 6.273  2.198  -0.928 -0.671 H35  3NH 57 
3NH H29  H29  H 0 1 N N N 12.095 25.981 2.893  1.232  2.688  -0.902 H29  3NH 58 
3NH H301 1H30 H 0 0 N N N 11.832 26.825 5.490  3.310  1.931  -0.576 H301 3NH 59 
3NH H302 2H30 H 0 0 N N N 10.605 26.906 4.306  2.810  0.976  -2.011 H302 3NH 60 
3NH H101 1H10 H 0 0 N N N 11.319 22.431 2.535  0.454  3.454  1.150  H101 3NH 61 
3NH H102 2H10 H 0 0 N N N 11.888 23.756 1.650  0.940  2.416  2.512  H102 3NH 62 
3NH H12  H12  H 0 1 N N N 10.520 25.841 1.383  2.114  4.375  -0.364 H12  3NH 63 
3NH H13  H13  H 0 1 N N N 8.281  26.751 1.048  4.452  5.090  -0.653 H13  3NH 64 
3NH H14  H14  H 0 1 N N N 6.334  25.552 1.927  6.203  4.204  0.834  H14  3NH 65 
3NH H15  H15  H 0 1 N N N 6.653  23.322 3.057  5.616  2.604  2.612  H15  3NH 66 
3NH H16  H16  H 0 1 N N N 8.888  22.381 3.385  3.277  1.893  2.904  H16  3NH 67 
3NH H081 1H08 H 0 0 N N N 13.875 23.184 3.356  -0.852 0.764  1.750  H081 3NH 68 
3NH H082 2H08 H 0 0 N N N 12.990 22.287 4.486  -1.241 1.835  0.382  H082 3NH 69 
3NH H06  H06  H 0 1 N N N 13.287 24.686 6.062  -0.188 -1.015 0.107  H06  3NH 70 
3NH H07  H07  H 0 1 N N N 15.421 25.263 5.386  -1.297 0.845  -1.742 H07  3NH 71 
3NH H05  H05  H 0 1 N N N 13.813 22.559 6.800  -2.471 -0.956 1.074  H05  3NH 72 
3NH HP4  HP4  H 0 1 N N N 16.550 22.379 5.480  -2.959 1.070  -0.971 HP4  3NH 73 
3NH H44  H44  H 0 1 N N N 15.631 19.687 4.563  -6.660 1.007  1.416  H44  3NH 74 
3NH H451 1H45 H 0 0 N N N 17.397 17.228 4.240  -7.299 0.728  -1.525 H451 3NH 75 
3NH H452 2H45 H 0 0 N N N 18.388 18.462 4.593  -7.851 -0.275 -0.149 H452 3NH 76 
3NH H471 1H47 H 0 0 N N N 16.411 17.438 1.246  -9.202 3.551  0.021  H471 3NH 77 
3NH H472 2H47 H 0 0 N N N 16.646 19.033 0.829  -8.183 3.227  -1.415 H472 3NH 78 
3NH H481 1H48 H 0 0 N N N 14.807 19.626 2.414  -7.431 3.181  1.513  H481 3NH 79 
3NH H482 2H48 H 0 0 N N N 14.708 18.090 2.955  -6.426 3.601  0.091  H482 3NH 80 
3NH H361 1H36 H 0 0 N N N 14.883 24.503 8.054  -2.509 -1.623 -1.903 H361 3NH 81 
3NH H362 2H36 H 0 0 N N N 16.275 24.434 7.110  -1.833 -2.679 -0.640 H362 3NH 82 
3NH H38  H38  H 0 1 N N N 14.070 22.176 9.182  -4.901 -1.240 -2.055 H38  3NH 83 
3NH H39  H39  H 0 1 N N N 14.845 20.191 10.479 -7.152 -2.124 -1.590 H39  3NH 84 
3NH H40  H40  H 0 1 N N N 17.265 19.557 10.545 -7.468 -3.832 0.155  H40  3NH 85 
3NH H41  H41  H 0 1 N N N 18.930 20.966 9.316  -5.534 -4.657 1.435  H41  3NH 86 
3NH H42  H42  H 0 1 N N N 18.145 22.915 7.922  -3.282 -3.777 0.967  H42  3NH 87 
3NH HN11 1HN1 H 0 0 N N N 6.303  27.432 3.334  5.592  1.649  -3.731 HN11 3NH 88 
3NH HN12 2HN1 H 0 0 N N N 6.182  26.754 4.828  4.127  1.604  -3.044 HN12 3NH 89 
# 
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 
3NH O2  C1   SING N N 1  
3NH O2  HO2  SING N N 2  
3NH C1  O1   SING N N 3  
3NH C1  N1   SING N N 4  
3NH C1  H1   SING N N 5  
3NH O1  C20  SING N N 6  
3NH C20 C22  SING N N 7  
3NH C20 C19  SING N N 8  
3NH C20 H20  SING N N 9  
3NH C22 C23  SING N N 10 
3NH C22 H221 SING N N 11 
3NH C22 H222 SING N N 12 
3NH C23 C24  DOUB Y N 13 
3NH C23 C28  SING Y N 14 
3NH C24 C25  SING Y N 15 
3NH C24 H24  SING N N 16 
3NH C25 C26  DOUB Y N 17 
3NH C25 H25  SING N N 18 
3NH C26 C27  SING Y N 19 
3NH C26 H26  SING N N 20 
3NH C27 C28  DOUB Y N 21 
3NH C27 H27  SING N N 22 
3NH C28 C19  SING N N 23 
3NH C19 C35  SING N N 24 
3NH C19 H19  SING N N 25 
3NH C35 C17  SING N N 26 
3NH C35 C30  SING N N 27 
3NH C35 H35  SING N N 28 
3NH C17 O18  DOUB N N 29 
3NH C17 C09  SING N N 30 
3NH C09 N29  SING N N 31 
3NH C09 C10  SING N N 32 
3NH C09 C08  SING N N 33 
3NH N29 C30  SING N N 34 
3NH N29 H29  SING N N 35 
3NH C30 H301 SING N N 36 
3NH C30 H302 SING N N 37 
3NH C10 C11  SING N N 38 
3NH C10 H101 SING N N 39 
3NH C10 H102 SING N N 40 
3NH C11 C12  DOUB Y N 41 
3NH C11 C16  SING Y N 42 
3NH C12 C13  SING Y N 43 
3NH C12 H12  SING N N 44 
3NH C13 C14  DOUB Y N 45 
3NH C13 H13  SING N N 46 
3NH C14 C15  SING Y N 47 
3NH C14 H14  SING N N 48 
3NH C15 C16  DOUB Y N 49 
3NH C15 H15  SING N N 50 
3NH C16 H16  SING N N 51 
3NH C08 C06  SING N N 52 
3NH C08 H081 SING N N 53 
3NH C08 H082 SING N N 54 
3NH C06 O07  SING N N 55 
3NH C06 C05  SING N N 56 
3NH C06 H06  SING N N 57 
3NH O07 H07  SING N N 58 
3NH C05 NP4  SING N N 59 
3NH C05 C36  SING N N 60 
3NH C05 H05  SING N N 61 
3NH NP4 C02  SING N N 62 
3NH NP4 HP4  SING N N 63 
3NH C02 O03  DOUB N N 64 
3NH C02 O01  SING N N 65 
3NH O01 C44  SING N N 66 
3NH C44 C45  SING N N 67 
3NH C44 C48  SING N N 68 
3NH C44 H44  SING N N 69 
3NH C45 O46  SING N N 70 
3NH C45 H451 SING N N 71 
3NH C45 H452 SING N N 72 
3NH O46 C47  SING N N 73 
3NH C47 C48  SING N N 74 
3NH C47 H471 SING N N 75 
3NH C47 H472 SING N N 76 
3NH C48 H481 SING N N 77 
3NH C48 H482 SING N N 78 
3NH C36 C37  SING N N 79 
3NH C36 H361 SING N N 80 
3NH C36 H362 SING N N 81 
3NH C37 C38  DOUB Y N 82 
3NH C37 C42  SING Y N 83 
3NH C38 C39  SING Y N 84 
3NH C38 H38  SING N N 85 
3NH C39 C40  DOUB Y N 86 
3NH C39 H39  SING N N 87 
3NH C40 C41  SING Y N 88 
3NH C40 H40  SING N N 89 
3NH C41 C42  DOUB Y N 90 
3NH C41 H41  SING N N 91 
3NH C42 H42  SING N N 92 
3NH N1  HN11 SING N N 93 
3NH N1  HN12 SING N N 94 
# 
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 
3NH SMILES           ACDLabs              10.04 O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CC5(C(=O)C(C4c3ccccc3CC4OC(O)N)CN5)Cc6ccccc6 
3NH InChI            InChI                1.02b 
;InChI=1/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/t26-,28-,29-,30-,31+,32+,34-,36-/m0/s1/f/h39H
;
3NH InChIKey         InChI                1.02b BYWKHOXUUACYRY-KTZJJPKZDM 
3NH SMILES_CANONICAL CACTVS               3.341 N[C@@H](O)O[C@@H]1Cc2ccccc2[C@@H]1[C@@H]3CN[C@](C[C@H](O)[C@H](Cc4ccccc4)NC(=O)O[C@H]5CCOC5)(Cc6ccccc6)C3=O 
3NH SMILES           CACTVS               3.341 N[CH](O)O[CH]1Cc2ccccc2[CH]1[CH]3CN[C](C[CH](O)[CH](Cc4ccccc4)NC(=O)O[CH]5CCOC5)(Cc6ccccc6)C3=O 
3NH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H]([C@H](C[C@]2(C(=O)C(CN2)[C@H]3c4ccccc4C[C@H]3OC(N)O)Cc5ccccc5)O)NC(=O)OC6CCOC6 
3NH SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(C(CC2(C(=O)C(CN2)C3c4ccccc4CC3OC(N)O)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 
3NH "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-tetrahydrofuran-3-yl {(1S,2S)-3-[(2S,4R)-4-{(1S,2R)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl}-2-benzyl-3-oxopyrrolidin-2-yl]-1-benzyl-2-hydroxypropyl}carbamate" 
3NH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "oxolan-3-yl N-[(2S,3S)-4-[(2S)-4-[(1S,2R)-2-(amino-hydroxy-methoxy)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2-(phenylmethyl)pyrrolidin-2-yl]-3-hydroxy-1-phenyl-butan-2-yl]carbamate"       
# 
