data_DI4 # _chem_comp.id DI4 _chem_comp.name "AC-(D)PHE-PRO-BOROHOMOLYS-OH" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H35 B N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 446.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DI4 _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 1LHF _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 DI4 B1 B1 B 0 1 N N N 14.655 -10.045 18.755 -1.418 1.384 -3.846 B1 DI4 1 DI4 C C C 0 1 N N R 14.444 -11.037 19.924 -0.472 0.214 -3.399 C DI4 2 DI4 C2 C2 C 0 1 N N N 13.303 -10.497 20.820 -0.169 -0.684 -4.600 C2 DI4 3 DI4 C3 C3 C 0 1 N N N 12.235 -11.505 21.230 0.517 0.137 -5.692 C3 DI4 4 DI4 C4 C4 C 0 1 N N N 12.341 -12.008 22.652 0.819 -0.760 -6.893 C4 DI4 5 DI4 C5 C5 C 0 1 N N N 11.136 -11.651 23.408 1.506 0.061 -7.985 C5 DI4 6 DI4 C6 C6 C 0 1 N N N 10.641 -12.357 24.540 1.808 -0.837 -9.186 C6 DI4 7 DI4 C7 C7 C 0 1 N N S 17.624 -12.806 21.361 -1.639 -1.054 0.018 C7 DI4 8 DI4 C8 C8 C 0 1 N N N 16.362 -12.512 20.497 -0.963 -0.244 -1.057 C8 DI4 9 DI4 C9 C9 C 0 1 N N N 18.907 -12.745 20.495 -3.171 -0.981 -0.154 C9 DI4 10 DI4 C10 C10 C 0 1 N N N 19.397 -14.169 20.258 -3.685 -0.908 1.307 C10 DI4 11 DI4 C11 C11 C 0 1 N N N 18.633 -15.063 21.211 -2.576 -0.065 1.985 C11 DI4 12 DI4 C12 C12 C 0 1 N N N 16.901 -14.589 22.967 -0.091 -0.412 1.884 C12 DI4 13 DI4 C13 C13 C 0 1 N N N 17.412 -15.978 25.138 -0.011 -0.926 4.309 C13 DI4 14 DI4 C14 C14 C 0 1 N N R 17.000 -16.011 23.616 0.087 0.181 3.257 C14 DI4 15 DI4 C15 C15 C 0 1 N N N 15.633 -17.949 22.933 2.520 0.094 3.156 C15 DI4 16 DI4 C16 C16 C 0 1 N N N 14.266 -18.608 22.893 3.872 0.754 3.246 C16 DI4 17 DI4 C17 C17 C 0 1 Y N N 21.215 -15.301 24.964 1.595 0.305 7.495 C17 DI4 18 DI4 C18 C18 C 0 1 Y N N 21.354 -14.265 25.873 0.496 0.756 8.202 C18 DI4 19 DI4 C19 C19 C 0 1 Y N N 20.237 -13.775 26.552 -0.767 0.662 7.649 C19 DI4 20 DI4 C20 C20 C 0 1 Y N N 18.977 -14.325 26.308 -0.931 0.117 6.389 C20 DI4 21 DI4 C21 C21 C 0 1 Y N N 18.825 -15.376 25.406 0.167 -0.332 5.682 C21 DI4 22 DI4 C22 C22 C 0 1 Y N N 19.955 -15.853 24.718 1.430 -0.243 6.237 C22 DI4 23 DI4 N N N 0 1 N N N 15.660 -11.375 20.734 -1.129 -0.573 -2.353 N DI4 24 DI4 N1 N1 N 0 1 N N N 10.299 -11.670 25.730 2.468 -0.047 -10.234 N1 DI4 25 DI4 N2 N2 N 0 1 N N N 17.688 -14.187 21.936 -1.323 -0.504 1.345 N2 DI4 26 DI4 N3 N3 N 0 1 N N N 15.699 -16.691 23.419 1.401 0.822 3.345 N3 DI4 27 DI4 O O O 0 1 N N N 13.434 -10.008 17.959 -2.698 1.094 -4.388 O DI4 28 DI4 O1 O1 O 0 1 N N N 15.724 -10.326 17.830 -0.994 2.732 -3.708 O1 DI4 29 DI4 O2 O2 O 0 1 N N N 16.048 -13.328 19.611 -0.268 0.703 -0.756 O2 DI4 30 DI4 O3 O3 O 0 1 N N N 16.084 -13.815 23.464 0.872 -0.807 1.264 O3 DI4 31 DI4 O4 O4 O 0 1 N N N 16.651 -18.546 22.528 2.438 -1.091 2.915 O4 DI4 32 DI4 H H H 0 1 N N N 14.175 -12.014 19.459 0.458 0.627 -3.011 H DI4 33 DI4 H21 1H2 H 0 1 N N N 13.733 -10.013 21.727 0.487 -1.497 -4.289 H21 DI4 34 DI4 H22A 2H2 H 0 0 N N N 12.823 -9.617 20.330 -1.100 -1.098 -4.987 H22A DI4 35 DI4 H31 1H3 H 0 1 N N N 11.218 -11.084 21.045 -0.139 0.950 -6.002 H31 DI4 36 DI4 H32 2H3 H 0 1 N N N 12.223 -12.363 20.518 1.448 0.551 -5.304 H32 DI4 37 DI4 H41 1H4 H 0 1 N N N 12.548 -13.102 22.691 1.476 -1.573 -6.582 H41 DI4 38 DI4 H42 2H4 H 0 1 N N N 13.269 -11.646 23.153 -0.111 -1.174 -7.280 H42 DI4 39 DI4 H51 1H5 H 0 1 N N N 11.257 -10.588 23.721 0.849 0.873 -8.295 H51 DI4 40 DI4 H52 2H5 H 0 1 N N N 10.299 -11.599 22.672 2.437 0.475 -7.597 H52 DI4 41 DI4 H61 1H6 H 0 1 N N N 9.756 -12.954 24.217 2.465 -1.649 -8.875 H61 DI4 42 DI4 H62 2H6 H 0 1 N N N 11.373 -13.156 24.798 0.877 -1.250 -9.574 H62 DI4 43 DI4 H7 H7 H 0 1 N N N 17.557 -12.038 22.167 -1.309 -2.091 -0.035 H7 DI4 44 DI4 H91 1H9 H 0 1 N N N 18.756 -12.180 19.545 -3.548 -1.874 -0.651 H91 DI4 45 DI4 H92 2H9 H 0 1 N N N 19.692 -12.090 20.938 -3.451 -0.084 -0.706 H92 DI4 46 DI4 H101 1H10 H 0 0 N N N 19.313 -14.490 19.193 -3.745 -1.902 1.750 H101 DI4 47 DI4 H102 2H10 H 0 0 N N N 20.503 -14.273 20.350 -4.648 -0.401 1.358 H102 DI4 48 DI4 H111 1H11 H 0 0 N N N 18.138 -15.926 20.707 -2.547 -0.267 3.056 H111 DI4 49 DI4 H112 2H11 H 0 0 N N N 19.292 -15.656 21.885 -2.743 0.996 1.804 H112 DI4 50 DI4 H131 1H13 H 0 0 N N N 16.640 -15.443 25.739 -0.989 -1.403 4.243 H131 DI4 51 DI4 H132 2H13 H 0 0 N N N 17.330 -16.995 25.586 0.767 -1.667 4.129 H132 DI4 52 DI4 H14 H14 H 0 1 N N N 17.819 -16.576 23.113 -0.691 0.922 3.437 H14 DI4 53 DI4 H161 1H16 H 0 0 N N N 14.211 -19.646 22.491 4.650 0.012 3.067 H161 DI4 54 DI4 H162 2H16 H 0 0 N N N 13.811 -18.580 23.910 3.942 1.543 2.498 H162 DI4 55 DI4 H163 3H16 H 0 0 N N N 13.557 -17.956 22.330 4.001 1.183 4.240 H163 DI4 56 DI4 H17 H17 H 0 1 N N N 22.104 -15.685 24.437 2.582 0.379 7.927 H17 DI4 57 DI4 H18 H18 H 0 1 N N N 22.351 -13.831 26.055 0.624 1.182 9.186 H18 DI4 58 DI4 H19 H19 H 0 1 N N N 20.349 -12.954 27.280 -1.626 1.014 8.201 H19 DI4 59 DI4 H20 H20 H 0 1 N N N 18.093 -13.925 26.832 -1.918 0.043 5.957 H20 DI4 60 DI4 H22 H22 H 0 1 N N N 19.852 -16.666 23.979 2.289 -0.595 5.685 H22 DI4 61 DI4 HN HN H 0 1 N N N 16.030 -10.798 21.489 -1.685 -1.331 -2.593 HN DI4 62 DI4 HN11 1HN1 H 0 0 N N N 9.944 -12.176 26.541 2.647 -0.677 -11.002 HN11 DI4 63 DI4 HN12 2HN1 H 0 0 N N N 9.628 -10.938 25.493 1.789 0.623 -10.562 HN12 DI4 64 DI4 HN3 HN3 H 0 1 N N N 14.795 -16.268 23.630 1.466 1.770 3.538 HN3 DI4 65 DI4 HO HO H 0 1 N N N 13.563 -9.399 17.241 -3.112 1.943 -4.596 HO DI4 66 DI4 HO1 HO1 H 0 1 N N N 15.853 -9.717 17.112 -0.107 2.708 -3.324 HO1 DI4 67 # 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 DI4 B1 C SING N N 1 DI4 B1 O SING N N 2 DI4 B1 O1 SING N N 3 DI4 C C2 SING N N 4 DI4 C N SING N N 5 DI4 C H SING N N 6 DI4 C2 C3 SING N N 7 DI4 C2 H21 SING N N 8 DI4 C2 H22A SING N N 9 DI4 C3 C4 SING N N 10 DI4 C3 H31 SING N N 11 DI4 C3 H32 SING N N 12 DI4 C4 C5 SING N N 13 DI4 C4 H41 SING N N 14 DI4 C4 H42 SING N N 15 DI4 C5 C6 SING N N 16 DI4 C5 H51 SING N N 17 DI4 C5 H52 SING N N 18 DI4 C6 N1 SING N N 19 DI4 C6 H61 SING N N 20 DI4 C6 H62 SING N N 21 DI4 C7 C8 SING N N 22 DI4 C7 C9 SING N N 23 DI4 C7 N2 SING N N 24 DI4 C7 H7 SING N N 25 DI4 C8 N SING N N 26 DI4 C8 O2 DOUB N N 27 DI4 C9 C10 SING N N 28 DI4 C9 H91 SING N N 29 DI4 C9 H92 SING N N 30 DI4 C10 C11 SING N N 31 DI4 C10 H101 SING N N 32 DI4 C10 H102 SING N N 33 DI4 C11 N2 SING N N 34 DI4 C11 H111 SING N N 35 DI4 C11 H112 SING N N 36 DI4 C12 C14 SING N N 37 DI4 C12 N2 SING N N 38 DI4 C12 O3 DOUB N N 39 DI4 C13 C14 SING N N 40 DI4 C13 C21 SING N N 41 DI4 C13 H131 SING N N 42 DI4 C13 H132 SING N N 43 DI4 C14 N3 SING N N 44 DI4 C14 H14 SING N N 45 DI4 C15 C16 SING N N 46 DI4 C15 N3 SING N N 47 DI4 C15 O4 DOUB N N 48 DI4 C16 H161 SING N N 49 DI4 C16 H162 SING N N 50 DI4 C16 H163 SING N N 51 DI4 C17 C18 DOUB Y N 52 DI4 C17 C22 SING Y N 53 DI4 C17 H17 SING N N 54 DI4 C18 C19 SING Y N 55 DI4 C18 H18 SING N N 56 DI4 C19 C20 DOUB Y N 57 DI4 C19 H19 SING N N 58 DI4 C20 C21 SING Y N 59 DI4 C20 H20 SING N N 60 DI4 C21 C22 DOUB Y N 61 DI4 C22 H22 SING N N 62 DI4 N HN SING N N 63 DI4 N1 HN11 SING N N 64 DI4 N1 HN12 SING N N 65 DI4 N3 HN3 SING N N 66 DI4 O HO SING N N 67 DI4 O1 HO1 SING N N 68 # 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 DI4 SMILES ACDLabs 10.04 "O=C(NC(B(O)O)CCCCCN)C2N(C(=O)C(NC(=O)C)Cc1ccccc1)CCC2" DI4 SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCCN)B(O)O" DI4 SMILES CACTVS 3.341 "CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCCCN)B(O)O" DI4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B([C@H](CCCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C)(O)O" DI4 SMILES "OpenEye OEToolkits" 1.5.0 "B(C(CCCCCN)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)C)(O)O" DI4 InChI InChI 1.03 "InChI=1S/C22H35BN4O5/c1-16(28)25-18(15-17-9-4-2-5-10-17)22(30)27-14-8-11-19(27)21(29)26-20(23(31)32)12-6-3-7-13-24/h2,4-5,9-10,18-20,31-32H,3,6-8,11-15,24H2,1H3,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1" DI4 InChIKey InChI 1.03 AILSWIBFGYYZTK-AABGKKOBSA-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 DI4 "SYSTEMATIC NAME" ACDLabs 10.04 "N-acetyl-D-phenylalanyl-N-[(1R)-6-amino-1-(dihydroxyboranyl)hexyl]-L-prolinamide" DI4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-6-amino-hexyl]boronic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DI4 "Create component" 1999-07-08 RCSB DI4 "Modify descriptor" 2011-06-04 RCSB #