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 2021-03-13 _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 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" HH1 InChI InChI 1.03 "InChI=1S/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" HH1 InChIKey InChI 1.03 SYNSHNDQFWMLJW-YZGRCXSVSA-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HH1 "Create component" 2005-10-19 RCSB HH1 "Modify descriptor" 2011-06-04 RCSB HH1 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HH1 _pdbx_chem_comp_synonyms.name "(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" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##