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 2011-06-04 _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 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" 3NH InChI InChI 1.03 ;InChI=1S/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 ; 3NH InChIKey InChI 1.03 BYWKHOXUUACYRY-RJAVELRTSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3NH "Create component" 2003-04-29 RCSB 3NH "Modify descriptor" 2011-06-04 RCSB #