data_DI3 # _chem_comp.id DI3 _chem_comp.name "AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H34 B N5 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 459.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DI3 _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 1LHE _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 DI3 B1 B1 B 0 1 N N N 15.227 -10.739 18.420 -1.582 1.477 -3.524 B1 DI3 1 DI3 C C C 0 1 N N R 15.020 -11.802 19.550 -0.579 0.338 -3.122 C DI3 2 DI3 C2 C2 C 0 1 N N N 13.651 -11.649 20.169 -0.259 -0.517 -4.349 C2 DI3 3 DI3 C3 C3 C 0 1 N N N 13.403 -10.760 21.373 0.372 0.360 -5.432 C3 DI3 4 DI3 C4 C4 C 0 1 N N N 11.989 -11.026 21.985 0.692 -0.495 -6.659 C4 DI3 5 DI3 C5 C5 C 0 1 N N N 12.106 -12.062 23.144 1.324 0.382 -7.742 C5 DI3 6 DI3 C6 C6 C 0 1 N N N 11.057 -11.897 24.226 1.639 -0.460 -8.951 C6 DI3 7 DI3 C7 C7 C 0 1 N N S 18.369 -13.015 21.207 -1.632 -1.061 0.281 C7 DI3 8 DI3 C8 C8 C 0 1 N N N 17.060 -12.931 20.329 -1.009 -0.197 -0.784 C8 DI3 9 DI3 C9 C9 C 0 1 N N N 19.574 -12.986 20.210 -3.169 -1.050 0.134 C9 DI3 10 DI3 C10 C10 C 0 1 N N N 20.351 -14.275 20.342 -3.660 -1.035 1.606 C10 DI3 11 DI3 C11 C11 C 0 1 N N N 19.645 -15.148 21.359 -2.577 -0.161 2.287 C11 DI3 12 DI3 C12 C12 C 0 1 N N N 17.688 -14.761 22.869 -0.082 -0.399 2.137 C12 DI3 13 DI3 C13 C13 C 0 1 N N N 18.408 -16.150 24.975 0.062 -0.967 4.546 C13 DI3 14 DI3 C14 C14 C 0 1 N N R 17.797 -16.176 23.546 0.095 0.168 3.522 C14 DI3 15 DI3 C15 C15 C 0 1 N N N 16.008 -17.805 22.920 2.527 0.188 3.379 C15 DI3 16 DI3 C16 C16 C 0 1 N N N 14.528 -18.184 23.017 3.851 0.903 3.464 C16 DI3 17 DI3 C17 C17 C 0 1 Y N N 22.177 -15.342 24.813 1.669 0.254 7.736 C17 DI3 18 DI3 C18 C18 C 0 1 Y N N 22.257 -14.210 25.602 0.564 0.640 8.472 C18 DI3 19 DI3 C19 C19 C 0 1 Y N N 21.100 -13.684 26.189 -0.703 0.505 7.937 C19 DI3 20 DI3 C20 C20 C 0 1 Y N N 19.864 -14.296 25.968 -0.865 -0.015 6.667 C20 DI3 21 DI3 C21 C21 C 0 1 Y N N 19.767 -15.448 25.189 0.239 -0.400 5.931 C21 DI3 22 DI3 C22 C22 C 0 1 Y N N 20.944 -15.966 24.605 1.506 -0.270 6.468 C22 DI3 23 DI3 N N N 0 1 N N N 16.218 -11.874 20.452 -1.184 -0.501 -2.086 N DI3 24 DI3 N1 N1 N 0 1 N N N 10.356 -12.883 24.578 1.366 -1.724 -8.947 N1 DI3 25 DI3 N2 N2 N 0 1 N N N 10.839 -10.652 24.859 2.215 0.112 -10.054 N2 DI3 26 DI3 N3 N3 N 0 1 N N N 18.544 -14.347 21.889 -1.317 -0.531 1.616 N3 DI3 27 DI3 N4 N4 N 0 1 N N N 16.399 -16.699 23.579 1.382 0.862 3.604 N4 DI3 28 DI3 O O O 0 1 N N N 13.981 -10.621 17.672 -2.857 1.146 -4.053 O DI3 29 DI3 O1 O1 O 0 1 N N N 16.296 -11.027 17.522 -1.213 2.838 -3.360 O1 DI3 30 DI3 O2 O2 O 0 1 N N N 16.875 -13.874 19.537 -0.351 0.771 -0.471 O2 DI3 31 DI3 O3 O3 O 0 1 N N N 16.752 -14.042 23.241 0.887 -0.737 1.491 O3 DI3 32 DI3 O4 O4 O 0 1 N N N 16.798 -18.523 22.277 2.492 -0.993 3.109 O4 DI3 33 DI3 H H H 0 1 N N N 14.986 -12.838 19.141 0.339 0.782 -2.739 H DI3 34 DI3 H21 1H2 H 0 1 N N N 12.948 -11.331 19.363 0.436 -1.307 -4.070 H21 DI3 35 DI3 H22A 2H2 H 0 0 N N N 13.276 -12.669 20.418 -1.178 -0.960 -4.732 H22A DI3 36 DI3 H31 1H3 H 0 1 N N N 14.208 -10.868 22.136 -0.323 1.150 -5.711 H31 DI3 37 DI3 H32 2H3 H 0 1 N N N 13.547 -9.682 21.125 1.291 0.803 -5.049 H32 DI3 38 DI3 H41 1H4 H 0 1 N N N 11.488 -10.084 22.311 1.388 -1.285 -6.380 H41 DI3 39 DI3 H42 2H4 H 0 1 N N N 11.249 -11.341 21.212 -0.226 -0.938 -7.042 H42 DI3 40 DI3 H51 1H5 H 0 1 N N N 12.094 -13.102 22.742 0.628 1.172 -8.021 H51 DI3 41 DI3 H52 2H5 H 0 1 N N N 13.129 -12.042 23.585 2.243 0.825 -7.359 H52 DI3 42 DI3 H7 H7 H 0 1 N N N 18.311 -12.192 21.957 -1.259 -2.082 0.195 H7 DI3 43 DI3 H91 1H9 H 0 1 N N N 19.252 -12.789 19.160 -3.516 -1.947 -0.378 H91 DI3 44 DI3 H92 2H9 H 0 1 N N N 20.217 -12.085 20.347 -3.496 -0.152 -0.390 H92 DI3 45 DI3 H101 1H10 H 0 0 N N N 20.501 -14.789 19.364 -3.670 -2.041 2.025 H101 DI3 46 DI3 H102 2H10 H 0 0 N N N 21.424 -14.107 20.590 -4.643 -0.570 1.685 H102 DI3 47 DI3 H111 1H11 H 0 0 N N N 19.319 -16.132 20.948 -2.520 -0.388 3.351 H111 DI3 48 DI3 H112 2H11 H 0 0 N N N 20.323 -15.546 22.148 -2.792 0.895 2.134 H112 DI3 49 DI3 H131 1H13 H 0 0 N N N 17.661 -15.712 25.678 -0.895 -1.484 4.485 H131 DI3 50 DI3 H132 2H13 H 0 0 N N N 18.478 -17.195 25.356 0.868 -1.670 4.336 H132 DI3 51 DI3 H14 H14 H 0 1 N N N 18.495 -16.821 22.963 -0.711 0.870 3.732 H14 DI3 52 DI3 H161 1H16 H 0 0 N N N 14.204 -19.100 22.470 4.657 0.200 3.253 H161 DI3 53 DI3 H162 2H16 H 0 0 N N N 14.234 -18.266 24.089 3.874 1.712 2.734 H162 DI3 54 DI3 H163 3H16 H 0 0 N N N 13.900 -17.319 22.697 3.979 1.313 4.466 H163 DI3 55 DI3 H17 H17 H 0 1 N N N 23.093 -15.745 24.351 2.659 0.359 8.154 H17 DI3 56 DI3 H18 H18 H 0 1 N N N 23.237 -13.729 25.762 0.690 1.047 9.464 H18 DI3 57 DI3 H19 H19 H 0 1 N N N 21.162 -12.786 26.826 -1.566 0.806 8.511 H19 DI3 58 DI3 H20 H20 H 0 1 N N N 18.952 -13.863 26.414 -1.856 -0.120 6.249 H20 DI3 59 DI3 H22 H22 H 0 1 N N N 20.899 -16.871 23.976 2.369 -0.572 5.893 H22 DI3 60 DI3 HN HN H 0 1 N N N 16.465 -11.188 21.165 -1.711 -1.276 -2.336 HN DI3 61 DI3 HN1 HN1 H 0 1 N N N 9.381 -12.790 24.293 1.569 -2.266 -9.725 HN1 DI3 62 DI3 HN21 1HN2 H 0 0 N N N 10.133 -10.541 25.587 2.418 -0.429 -10.832 HN21 DI3 63 DI3 HN22 2HN2 H 0 0 N N N 10.653 -9.959 24.133 2.420 1.060 -10.057 HN22 DI3 64 DI3 HN4 HN4 H 0 1 N N N 15.640 -16.259 24.100 1.410 1.807 3.820 HN4 DI3 65 DI3 HO HO H 0 1 N N N 14.106 -9.975 16.986 -3.311 1.980 -4.232 HO DI3 66 DI3 HO1 HO1 H 0 1 N N N 16.421 -10.381 16.836 -0.319 2.843 -2.991 HO1 DI3 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 DI3 B1 C SING N N 1 DI3 B1 O SING N N 2 DI3 B1 O1 SING N N 3 DI3 C C2 SING N N 4 DI3 C N SING N N 5 DI3 C H SING N N 6 DI3 C2 C3 SING N N 7 DI3 C2 H21 SING N N 8 DI3 C2 H22A SING N N 9 DI3 C3 C4 SING N N 10 DI3 C3 H31 SING N N 11 DI3 C3 H32 SING N N 12 DI3 C4 C5 SING N N 13 DI3 C4 H41 SING N N 14 DI3 C4 H42 SING N N 15 DI3 C5 C6 SING N N 16 DI3 C5 H51 SING N N 17 DI3 C5 H52 SING N N 18 DI3 C6 N1 DOUB N N 19 DI3 C6 N2 SING N N 20 DI3 C7 C8 SING N N 21 DI3 C7 C9 SING N N 22 DI3 C7 N3 SING N N 23 DI3 C7 H7 SING N N 24 DI3 C8 N SING N N 25 DI3 C8 O2 DOUB N N 26 DI3 C9 C10 SING N N 27 DI3 C9 H91 SING N N 28 DI3 C9 H92 SING N N 29 DI3 C10 C11 SING N N 30 DI3 C10 H101 SING N N 31 DI3 C10 H102 SING N N 32 DI3 C11 N3 SING N N 33 DI3 C11 H111 SING N N 34 DI3 C11 H112 SING N N 35 DI3 C12 C14 SING N N 36 DI3 C12 N3 SING N N 37 DI3 C12 O3 DOUB N N 38 DI3 C13 C14 SING N N 39 DI3 C13 C21 SING N N 40 DI3 C13 H131 SING N N 41 DI3 C13 H132 SING N N 42 DI3 C14 N4 SING N N 43 DI3 C14 H14 SING N N 44 DI3 C15 C16 SING N N 45 DI3 C15 N4 SING N N 46 DI3 C15 O4 DOUB N N 47 DI3 C16 H161 SING N N 48 DI3 C16 H162 SING N N 49 DI3 C16 H163 SING N N 50 DI3 C17 C18 DOUB Y N 51 DI3 C17 C22 SING Y N 52 DI3 C17 H17 SING N N 53 DI3 C18 C19 SING Y N 54 DI3 C18 H18 SING N N 55 DI3 C19 C20 DOUB Y N 56 DI3 C19 H19 SING N N 57 DI3 C20 C21 SING Y N 58 DI3 C20 H20 SING N N 59 DI3 C21 C22 DOUB Y N 60 DI3 C22 H22 SING N N 61 DI3 N HN SING N N 62 DI3 N1 HN1 SING N N 63 DI3 N2 HN21 SING N N 64 DI3 N2 HN22 SING N N 65 DI3 N4 HN4 SING N N 66 DI3 O HO SING N N 67 DI3 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 DI3 SMILES ACDLabs 10.04 "O=C(NC(B(O)O)CCCCC(=[N@H])N)C2N(C(=O)C(NC(=O)C)Cc1ccccc1)CCC2" DI3 SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCC(N)=N)B(O)O" DI3 SMILES CACTVS 3.341 "CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCCC(N)=N)B(O)O" DI3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B([C@H](CCCCC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C)(O)O" DI3 SMILES "OpenEye OEToolkits" 1.5.0 "B(C(CCCCC(=N)N)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)C)(O)O" DI3 InChI InChI 1.03 "InChI=1S/C22H34BN5O5/c1-15(29)26-17(14-16-8-3-2-4-9-16)22(31)28-13-7-10-18(28)21(30)27-19(23(32)33)11-5-6-12-20(24)25/h2-4,8-9,17-19,32-33H,5-7,10-14H2,1H3,(H3,24,25)(H,26,29)(H,27,30)/t17-,18+,19+/m1/s1" DI3 InChIKey InChI 1.03 HRJAZDKYNLOJRB-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 DI3 "SYSTEMATIC NAME" ACDLabs 10.04 "N-acetyl-D-phenylalanyl-N-[(1R,6Z)-6-amino-1-(dihydroxyboranyl)-6-iminohexyl]-L-prolinamide" DI3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-6-amino-6-imino-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 DI3 "Create component" 1999-07-08 RCSB DI3 "Modify descriptor" 2011-06-04 RCSB #