data_DI2 # _chem_comp.id DI2 _chem_comp.name "AC-(D)PHE-PRO-BOROLYS-OH" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H33 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 432.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DI2 _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 1LHD _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 DI2 B1 B1 B 0 1 N N N 14.990 -10.558 17.999 -1.147 1.380 -4.244 B1 DI2 1 DI2 C C C 0 1 N N R 14.683 -11.526 19.203 -0.224 0.209 -3.753 C DI2 2 DI2 C2 C2 C 0 1 N N N 13.478 -10.931 19.943 0.129 -0.691 -4.939 C2 DI2 3 DI2 C3 C3 C 0 1 N N N 13.088 -11.440 21.324 0.866 0.128 -6.000 C3 DI2 4 DI2 C4 C4 C 0 1 N N N 11.877 -12.372 21.293 1.220 -0.772 -7.185 C4 DI2 5 DI2 C5 C5 C 0 1 N N N 11.561 -12.879 22.616 1.957 0.047 -8.246 C5 DI2 6 DI2 C6 C6 C 0 1 N N S 17.851 -12.845 21.077 -1.546 -1.053 -0.390 C6 DI2 7 DI2 C7 C7 C 0 1 N N N 16.610 -12.802 20.126 -0.820 -0.246 -1.435 C7 DI2 8 DI2 C8 C8 C 0 1 N N N 19.161 -12.617 20.306 -3.068 -0.978 -0.632 C8 DI2 9 DI2 C9 C9 C 0 1 N N N 19.835 -13.971 20.148 -3.647 -0.903 0.805 C9 DI2 10 DI2 C10 C10 C 0 1 N N N 19.241 -14.887 21.204 -2.569 -0.060 1.531 C10 DI2 11 DI2 C11 C11 C 0 1 N N N 17.128 -14.732 22.549 -0.082 -0.412 1.542 C11 DI2 12 DI2 C12 C12 C 0 1 N N N 17.820 -16.093 24.689 -0.111 -0.924 3.968 C12 DI2 13 DI2 C13 C13 C 0 1 N N R 17.267 -16.140 23.201 0.035 0.182 2.921 C13 DI2 14 DI2 C14 C14 C 0 1 N N N 15.750 -18.007 22.601 2.470 0.091 2.930 C14 DI2 15 DI2 C15 C15 C 0 1 N N N 14.332 -18.578 22.625 3.818 0.748 3.079 C15 DI2 16 DI2 C16 C16 C 0 1 Y N N 21.604 -15.385 24.351 1.352 0.308 7.222 C16 DI2 17 DI2 C17 C17 C 0 1 Y N N 21.735 -14.232 25.108 0.223 0.761 7.879 C17 DI2 18 DI2 C18 C18 C 0 1 Y N N 20.620 -13.681 25.741 -1.014 0.669 7.270 C18 DI2 19 DI2 C19 C19 C 0 1 Y N N 19.362 -14.266 25.600 -1.122 0.123 6.004 C19 DI2 20 DI2 C20 C20 C 0 1 Y N N 19.218 -15.430 24.835 0.006 -0.329 5.348 C20 DI2 21 DI2 C21 C21 C 0 1 Y N N 20.352 -15.995 24.212 1.243 -0.241 5.959 C21 DI2 22 DI2 N N N 0 1 N N N 15.882 -11.661 20.120 -0.929 -0.576 -2.737 N DI2 23 DI2 N1 N1 N 0 1 N N N 10.425 -12.606 23.397 2.297 -0.816 -9.384 N1 DI2 24 DI2 N2 N2 N 0 1 N N N 18.047 -14.213 21.697 -1.289 -0.503 0.948 N2 DI2 25 DI2 N3 N3 N 0 1 N N N 15.936 -16.803 23.177 1.345 0.821 3.067 N3 DI2 26 DI2 O O O 0 1 N N N 13.820 -10.488 17.157 -2.402 1.092 -4.843 O DI2 27 DI2 O1 O1 O 0 1 N N N 16.091 -10.868 17.168 -0.727 2.727 -4.088 O1 DI2 28 DI2 O2 O2 O 0 1 N N N 16.397 -13.794 19.407 -0.138 0.700 -1.104 O2 DI2 29 DI2 O3 O3 O 0 1 N N N 16.137 -14.053 22.865 0.907 -0.810 0.966 O3 DI2 30 DI2 O4 O4 O 0 1 N N N 16.656 -18.651 22.038 2.397 -1.094 2.685 O4 DI2 31 DI2 H H H 0 1 N N N 14.456 -12.555 18.838 0.688 0.621 -3.325 H DI2 32 DI2 H21A 1H2 H 0 0 N N N 13.617 -9.826 20.004 0.770 -1.504 -4.598 H21A DI2 33 DI2 H22 2H2 H 0 1 N N N 12.586 -11.009 19.277 -0.783 -1.103 -5.367 H22 DI2 34 DI2 H31 1H3 H 0 1 N N N 13.954 -11.928 21.828 0.225 0.941 -6.340 H31 DI2 35 DI2 H32 2H3 H 0 1 N N N 12.921 -10.592 22.029 1.779 0.540 -5.571 H32 DI2 36 DI2 H41 1H4 H 0 1 N N N 10.994 -11.878 20.824 1.861 -1.585 -6.844 H41 DI2 37 DI2 H42 2H4 H 0 1 N N N 12.019 -13.201 20.561 0.307 -1.184 -7.614 H42 DI2 38 DI2 H51 1H5 H 0 1 N N N 11.612 -13.989 22.534 1.316 0.861 -8.586 H51 DI2 39 DI2 H52 2H5 H 0 1 N N N 12.437 -12.622 23.255 2.870 0.460 -7.817 H52 DI2 40 DI2 H6 H6 H 0 1 N N N 17.646 -12.055 21.837 -1.216 -2.091 -0.428 H6 DI2 41 DI2 H81 1H8 H 0 1 N N N 19.009 -12.089 19.335 -3.425 -1.871 -1.145 H81 DI2 42 DI2 H82 2H8 H 0 1 N N N 19.820 -11.854 20.783 -3.321 -0.081 -1.197 H82 DI2 43 DI2 H91 1H9 H 0 1 N N N 19.754 -14.382 19.115 -3.729 -1.896 1.246 H91 DI2 44 DI2 H92 2H9 H 0 1 N N N 20.947 -13.914 20.192 -4.611 -0.393 0.812 H92 DI2 45 DI2 H101 1H10 H 0 0 N N N 19.047 -15.921 20.836 -2.587 -0.262 2.602 H101 DI2 46 DI2 H102 2H10 H 0 0 N N N 19.961 -15.161 22.009 -2.725 1.001 1.341 H102 DI2 47 DI2 H121 1H12 H 0 0 N N N 17.082 -15.596 25.362 -1.086 -1.399 3.860 H121 DI2 48 DI2 H122 2H12 H 0 0 N N N 17.826 -17.115 25.133 0.672 -1.667 3.824 H122 DI2 49 DI2 H13 H13 H 0 1 N N N 18.016 -16.714 22.608 -0.748 0.925 3.065 H13 DI2 50 DI2 H151 1H15 H 0 0 N N N 14.178 -19.574 22.148 4.602 0.005 2.936 H151 DI2 51 DI2 H152 2H15 H 0 0 N N N 13.961 -18.607 23.676 3.923 1.536 2.334 H152 DI2 52 DI2 H153 3H15 H 0 0 N N N 13.626 -17.839 22.177 3.903 1.178 4.077 H153 DI2 53 DI2 H16 H16 H 0 1 N N N 22.493 -15.815 23.860 2.319 0.380 7.698 H16 DI2 54 DI2 H17 H17 H 0 1 N N N 22.724 -13.754 25.206 0.308 1.189 8.867 H17 DI2 55 DI2 H18 H18 H 0 1 N N N 20.734 -12.774 26.358 -1.896 1.023 7.782 H18 DI2 56 DI2 H19 H19 H 0 1 N N N 18.485 -13.810 26.090 -2.089 0.051 5.528 H19 DI2 57 DI2 H21 H21 H 0 1 N N N 20.259 -16.917 23.614 2.125 -0.595 5.446 H21 DI2 58 DI2 HN HN H 0 1 N N N 16.216 -10.946 20.766 -1.475 -1.333 -3.002 HN DI2 59 DI2 HN11 1HN1 H 0 0 N N N 10.203 -12.962 24.326 2.778 -0.237 -10.055 HN11 DI2 60 DI2 HN12 2HN1 H 0 0 N N N 9.623 -12.841 22.811 2.969 -1.489 -9.046 HN12 DI2 61 DI2 HN3 HN3 H 0 1 N N N 15.090 -16.403 23.584 1.404 1.769 3.262 HN3 DI2 62 DI2 HO HO H 0 1 N N N 14.005 -9.904 16.430 -2.805 1.941 -5.069 HO DI2 63 DI2 HO1 HO1 H 0 1 N N N 16.276 -10.284 16.441 0.141 2.702 -3.665 HO1 DI2 64 # 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 DI2 B1 C SING N N 1 DI2 B1 O SING N N 2 DI2 B1 O1 SING N N 3 DI2 C C2 SING N N 4 DI2 C N SING N N 5 DI2 C H SING N N 6 DI2 C2 C3 SING N N 7 DI2 C2 H21A SING N N 8 DI2 C2 H22 SING N N 9 DI2 C3 C4 SING N N 10 DI2 C3 H31 SING N N 11 DI2 C3 H32 SING N N 12 DI2 C4 C5 SING N N 13 DI2 C4 H41 SING N N 14 DI2 C4 H42 SING N N 15 DI2 C5 N1 SING N N 16 DI2 C5 H51 SING N N 17 DI2 C5 H52 SING N N 18 DI2 C6 C7 SING N N 19 DI2 C6 C8 SING N N 20 DI2 C6 N2 SING N N 21 DI2 C6 H6 SING N N 22 DI2 C7 N SING N N 23 DI2 C7 O2 DOUB N N 24 DI2 C8 C9 SING N N 25 DI2 C8 H81 SING N N 26 DI2 C8 H82 SING N N 27 DI2 C9 C10 SING N N 28 DI2 C9 H91 SING N N 29 DI2 C9 H92 SING N N 30 DI2 C10 N2 SING N N 31 DI2 C10 H101 SING N N 32 DI2 C10 H102 SING N N 33 DI2 C11 C13 SING N N 34 DI2 C11 N2 SING N N 35 DI2 C11 O3 DOUB N N 36 DI2 C12 C13 SING N N 37 DI2 C12 C20 SING N N 38 DI2 C12 H121 SING N N 39 DI2 C12 H122 SING N N 40 DI2 C13 N3 SING N N 41 DI2 C13 H13 SING N N 42 DI2 C14 C15 SING N N 43 DI2 C14 N3 SING N N 44 DI2 C14 O4 DOUB N N 45 DI2 C15 H151 SING N N 46 DI2 C15 H152 SING N N 47 DI2 C15 H153 SING N N 48 DI2 C16 C17 DOUB Y N 49 DI2 C16 C21 SING Y N 50 DI2 C16 H16 SING N N 51 DI2 C17 C18 SING Y N 52 DI2 C17 H17 SING N N 53 DI2 C18 C19 DOUB Y N 54 DI2 C18 H18 SING N N 55 DI2 C19 C20 SING Y N 56 DI2 C19 H19 SING N N 57 DI2 C20 C21 DOUB Y N 58 DI2 C21 H21 SING N N 59 DI2 N HN SING N N 60 DI2 N1 HN11 SING N N 61 DI2 N1 HN12 SING N N 62 DI2 N3 HN3 SING N N 63 DI2 O HO SING N N 64 DI2 O1 HO1 SING N N 65 # 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 DI2 SMILES ACDLabs 10.04 "O=C(NC(B(O)O)CCCCN)C2N(C(=O)C(NC(=O)C)Cc1ccccc1)CCC2" DI2 SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)B(O)O" DI2 SMILES CACTVS 3.341 "CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCCN)B(O)O" DI2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B([C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C)(O)O" DI2 SMILES "OpenEye OEToolkits" 1.5.0 "B(C(CCCCN)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)C)(O)O" DI2 InChI InChI 1.03 "InChI=1S/C21H33BN4O5/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1" DI2 InChIKey InChI 1.03 UCQIHCRMWNRFNP-QYZOEREBSA-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 DI2 "SYSTEMATIC NAME" ACDLabs 10.04 "N-acetyl-D-phenylalanyl-N-[(1R)-5-amino-1-(dihydroxyboranyl)pentyl]-L-prolinamide" DI2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-amino-pentyl]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 DI2 "Create component" 1999-07-08 RCSB DI2 "Modify descriptor" 2011-06-04 RCSB #